Publicacions en revistes

• A bonding evolution theory study of the reaction between methylidyne radical, CH(X-2 pi), and cyclopentadiene, C5H6

  Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Kacee L. Caster, Fabien Goulay. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 11. Vol. 122. pp. 1-21. 2022. Científic.

• alpha-Ag2WO4 under microwave, electron beam and femtosecond laser irradiations: Unveiling the relationship between morphology and photoluminescence emissions

  Mayara Mondego Teixeira, Lilian Cruz Santos, Ana Cristina Mora Tello, Priscila Barros Almeida, Jussara Soares da Silva, Leticia Laier, Lourdes Gracia, Marcio Daldin Teodoro, Luis Fernando da Silva, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF ALLOYS AND COMPOUNDS. Vol. 903. pp. 1-15. 2022. Científic.

• A theoretical and experimental investigation of hetero- vs. homo-connectivity in barium silicates

  Benjamin J.A. Moulton, Eduardo O. Gomes, Thiago R. Cunha, Carsten Doerenkamp, Lourdes Gracia, Hellmut Eckert, Juan Manuel Andrés Bort, Paulo S. Pizani. AMERICAN MINERALOGIST . Num. 4. Vol. 107. pp. 716-728. 2022. Científic.

• A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction

  Manoel Victor Frutuoso Barrionuevo, Juan Manuel Andrés Bort, Miguel Angel San-Miguel. Frontiers in Chemistry. Vol. 10. pp. 1-11. 2022. Científic.

• Interface matters: Design of an efficient α-Ag2WO4/Ag3PO4 photocatalyst

  Aline B. Trench, Roman Alvarez, Vinicius Teodoro, Leticia G. da Trindade, Thales R. Machado, Mayara M. Teixeira, Daniele de Souza, Ivo M. Pinatti, Alexandre Z. Simoes, Yara Galvao Gobato, Juan Manuel Andrés Bort, Elson Longo. MATERIALS CHEMISTRY AND PHYSICS . Vol. 280. pp. 1-12. 2022. Científic.

• Connecting morphology and photoluminescence emissions in beta-Ag2MoO4 microcrystals

  Vinicius Teodoro, Amanda Fernandes Gouveia, Thales Rafael Machado, Aline Barrios Trench, Natalia Jacomaci, Gilmar Eugenio Marques, Marcio Daldin Teodoro, Miguel Angel San-Miguel, Juan Manuel Andrés Bort, Jefferson Bettini, Elson Longo. CERAMICS INTERNATIONAL. Num. 3. Vol. 48. pp. 3740-3750. 2022. Científic.

• Graphene Nanoplatelets: In Vivo and In Vitro Toxicity, Cell Proliferative Activity, and Cell Gene Expression

  Beatriz Salesa, Alberto Tuñón-Molina, Alba Cano-Vicent, Marcelo de Assis, Juan Manuel Andrés Bort, Ángel Serrano-Aroca. APPLIED SCIENCES-BASEL. Num. 2. Vol. 12. 2022. Científic.

• A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation

  Luis Henrique da Silveira Lacerda, Elson Longo, Juan Manuel Andrés Bort, Miguel Angel San-Miguel. JOURNAL OF SOLID STATE CHEMISTRY. Vol. 305. pp. 1-11. 2022. Científic.

• Integrated experimental and theoretical study on the phase transition and photoluminescent properties of ZrO2:xTb3+ (x=1, 2, 4 and 8 mol %)

  L. X. Lovisa, Eduardo De Oliveira Gomes, Lourdes Gracia Edo, A. A. G. Santiago, M. Siu Li, Juan Manuel Andrés Bort, E. Longo, M. R. D. Bomio, F. V. Motta. MATERIALS RESEARCH BULLETIN. Vol. 145. pp. 1-12. 2022. Científic.

• Behavior of Bi2S3 under ultrasound irradiation for Rhodamine B dye degradation

  Vinicius Teodoro, Aline Barrios Trench, Leticia Guerreiro da Trindade, Natalia Jacomaci, Héctor Beltrán Mir, Juan Manuel Andrés Bort, Eloísa Cordoncillo Cordoncillo, Jefferson Bettini, Elson Longo. CHEMICAL PHYSICS LETTERS . Vol. 785. pp. 1-7. 2021. Científic.

• Tailoring Bi2MoO6 by Eu3+ incorporation for enhanced photoluminescence emissions

  Ivo Mateus Pinatti, Fabio A. Pires, Priscila B. Almeida, Paula F.S. Pereira, Marcio D. Teodoro, Eva María Guillamón Torres, Alexandre Z. Simoes, Juan Manuel Andrés Bort, Elson Longo, Ieda L.V. Rosa. JOURNAL OF LUMINESCENCE . Vol. 243. pp. 1-7. 2022. Científic.

• Protective Face Masks: Current Status and Future Trends

  Alberto Tuñón-Molina, Kazuo Takayama, Elrashdy M. Redwan, Vladimir N. Uversky, Juan Manuel Andrés Bort, Ángel Serrano-Aroca. ACS APPLIED MATERIALS & INTERFACES. Vol. 13. pp. 56725-56751. 2021. Científic.

• Bioactive Ag3PO4/Polypropylene Composites for Inactivation of SARS-CoV‑2 and Other Important Public Health Pathogens

  Lara K. Ribeiro, Marcelo de Assis, Lais R. Lima, Dyovani Coelho, Mariana O. Gonçalves, Robert S. Paiva, Leonardo N. Moraes, Lauana F. Almeida, Felipe Lipsky, Miguel A. San-Miguel, Lúcia H. Mascaro, Rejane M. T. Grotto, Cristina P. Sousa, Ieda L. V. Rosa, Sandra A. Cruz, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 38. Vol. 125. pp. 10866-10875. 2021. Científic.

• Carbon Nanofibers versus Silver Nanoparticles: Time-Dependent Cytotoxicity, Proliferation, and Gene Expression

  Beatriz Salesa, Marcelo de Assis, Juan Manuel Andrés Bort, Ángel Serrano-Aroca. Biomedicines. Num. 9. Vol. 9. pp. 1-17. 2021. Científic.

• PVC-SiO2-Ag composite as a powerful biocide and anti-SARS-CoV-2 material

  Marcelo de Assis, Luiz Gustavo P. Simoes, Guulherme C. Tremiliosi, Lara Kelly Ribeiro, Dyovani Coelho, Daniel T. Minozzi, Renato I. Santos, Daiane C. B. Vilela, Lucia Helena Mascaro, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF POLYMER RESEARCH. Num. 9. Vol. 28. pp. 1-7. 2021. Científic.

• Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight

  Rafael Añez, Luis Cabral, Edison Z. da Silva, Elson Longo, Juan Manuel Andrés Bort, Miguel A. San-Miguel. COMPUTATIONAL MATERIALS SCIENCE . Vol. 197. pp. 1-11. 2021. Científic.

• Increasing the photocatalytic and fungicide activities of Ag3PO4 microcrystals under visible-light irradiation

  Lucas Portela Oliveira, Camila Cristina De Foggi, Bruna Natalia Alves da Silva Pimentel, Marcelo De Assis, Juan Manuel Andrés Bort, Elson Longo, Carlos Eduardo Vergani. CERAMICS INTERNATIONAL. Num. 16. Vol. 47. pp. 22604-22614. 2021. Científic.

• Structure, Photoluminescence Emissions, and Photocatalytic Activity of Ag2SeO3: A Joint Experimental and Theoretical Investigation

  Ivo Mateus Pinatti, Aline Barrios Trench, Ana C. M. Tello, Paula F. S. Pereira, Josiane C. Souza, Marcio D. Teodoro, Ieda L. V. Rosa, Juan Manuel Andrés Bort, Elson Longo, Alexandre Z. Simoes. INORGANIC CHEMISTRY . Num. 8. Vol. 60. pp. 5937-5954. 2021. Científic.

• A scalable electron beam irradiation platform applied for allotropic carbon transformation

  João Paulo de Campos da Costa, Vinícius Teodoro, Marcelo De Assis, Jefferson Bettini, Juan Manuel Andrés Bort, João Paulo Pereira do Carmo, Elson Longo. CARBON . Vol. 174. pp. 567-580. 2021. Científic.

• Surface-dependent photocatalytic and biological activities of Ag2CrO4: Integration of experiment and simulation

  Marcelo De Assis, Camila Cristina de Foggi, Vinicius Teodoro, Joao Paulo de Campos da Costa, Carlos Eduardo Silva, Thaiane Robeldo, Priscila Fernanda Caperuci, Carlos Eduardo Vergani, Ricardo Carnero Borra, Iván Sorribes Terrés, Amanda Fernandes Gouveia, Miguel Angel San Miguel, Juan Manuel Andrés Bort, Elson Longo. APPLIED SURFACE SCIENCE. Vol. 545. 2021. Científic.

• Identifying and explaining vibrational modes of sanbornite (low- BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical study

  Eduardo De Oliveira Gomes, Benjamin J.A. Moulton, Thiago R. Cunha, Lourdes Gracia Edo, Paulo S. Pizani, Juan Manuel Andrés Bort. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY . Vol. 248. 2021. Científic.

• SiO2-Ag Composite as a Highly Virucidal Material: A Roadmap that Rapidly Eliminates SARS-CoV-2

  Marcelo de Assis, Luiz Gustavo P. Simoes, Guilherme C. Tremiliosi, Dyovani Coelho, Daniel T. Minozzi, Renato I. Santos, Daiane C. B. Vilela, Jeziel Rodrigues do Santos, Lara Kelly Ribeiro, Ieda Lucia Viana Rosa, Lucia Helena Mascaro, Juan Manuel Andrés Bort, Elson Longo. NANOMATERIALS. Num. 3. Vol. 11. pp. 1-19. 2021. Científic.

• Unraveling a Biomass-Derived Multiphase Catalyst for the Dehydrogenative Coupling of Silanes with Alcohols under Aerobic Conditions

  Iván Sorribes Terrés, David Ventura Espinosa, Marcelo De Assis, Santiago Martín, Patricia Concepción, Jefferson Bettini, Elson Longo, José Antonio Mata Martínez, Juan Manuel Andrés Bort. ACS SUSTAINABLE CHEMISTRY & ENGINEERING. Num. 7. Vol. 9. pp. 2912-2928. 2021. Científic.

• Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments

  Amanda Fernandes Gouveia, Lourdes Gracia Edo, Elson Longo, Miguel San Miguel, Juan Manuel Andrés Bort. COMPUTATIONAL MATERIALS SCIENCE . Vol. 188. 2021. Científic.

• Revealing the Nature of Defects in alpha-Ag2WO4 by Positron Annihilation Lifetime Spectroscopy: A Joint Experimental and Theoretical Study

  Marcelo De Assis, Miguel Adolfo Ponce, Amanda Fernandes Gouveia, Daniele Souza, João Paulo de Campos da Costa, Vinicius Teodoro, Yara Galvão Gobato, Juan Manuel Andrés Bort, Carlos Macchi, Alberto Somoza, Elson Longo. CRYSTAL GROWTH & DESIGN . Num. 2. Vol. 21. pp. 1093-1102. 2021. Científic.

• Selective Synthesis of α‑, β‑, and γ‑Ag2WO4 Polymorphs: Promising Platforms for Photocatalytic and Antibacterial Materials

  Roman Alvarez Roca, Amanda Fernandes Gouveia, Camila Cristina de Foggi, Pablo Santana Lemos, Lourdes Gracia Edo, Luis Fernando da Silva, Carlos Eduardo Vergani, Miguel San Miguel, Elson Longo, Juan Manuel Andrés Bort. INORGANIC CHEMISTRY . Num. 2. Vol. 60. pp. 1062-1079. 2021. Científic.

• Catalytic Hydrogenation of Azobenzene in the Presence of a Cuboidal Mo3S4 Cluster via an Uncommon Sulfur-Based H-2 Activation Mechanism

  Eva María Guillamón Torres, Mónica Oliva Domínguez, Juan Manuel Andrés Bort, Rosa María Llusar Barelles, Elena Pedrajas Gual, Vicente Sixto Safont Villarreal, Andrés G. Algarra, Manuel G. Basallote. ACS CATALYSIS. Num. 2. Vol. 11. pp. 608-614. 2021. Científic.

• Engineering polycotton fiber surfaces, with an timicrobial activity against S. aureus, E. Coli, C. albicans and SARS-CoV-2

  Guilherme C. Tremiliosi, Luiz Gustavo P. Simoes, Daniel T. Minozzi, Renato I. Santos, Daiane C. B. Vilela,, Edison L. Durigon, Rafael R. G. Machado, Douglas F. Sales-Medina, Alexandre C. Banari, Lara K. Ribeiro, Ieda L. V. Rosa, Marcelo De Assis, Juan Manuel Andrés Bort, Elson Longo, Lucio H. Freitas-Junior. JAPAN JOURNAL OF MEDICAL SCIENCE. Num. 4. Vol. 1. pp. 47-58. 2020. Científic.

• Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb1-2xCaxSrxMoO4 (x=0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions

  Eduardo De Oliveira Gomes, Lourdes Gracia Edo, A.A.G. Santiago, R.L. Tranquilin, F.V. Motta, R.A.C. Amoresi, Elson Longo, M.R.D. Bomio, Juan Manuel Andrés Bort. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 44. Vol. 22. pp. 25876-25891. 2020. Científic.

• Toward Expanding the Optical Response of Ag2CrO4 and Bi2O3 by Their Laser-Mediated Heterojunction

  Rafael Omar Torres-Mendieta, Mayara Modego Teixeira, María Gladis Mínguez Vega, Daniela de Souza, Yara Galväo Gobato, Marcelo De Assis, Héctor Beltrán Mir, Eloísa Cordoncillo Cordoncillo, Juan Manuel Andrés Bort, Miroslav Cernik, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 48. Vol. 124. pp. 26404-26414. 2020. Científic.

• Rational Design of W-Doped Ag3PO4 as an Efficient Antibacterial Agent and Photocatalyst for Organic Pollutant Degradation

  Aline Trench, Thales R Machado, Amanda Fernandes Gouveia, Camila Foggi, Vinicius Teodoro, Isaac Sanchez-Montes, Mayara M. Teixeira, Leticia G. Trindade, Natalia Jacomaci, Andre Perrin, Christiane Perrin, José M. Aquino, Juan Manuel Andrés Bort, Elson Longo. ACS OMEGA. Num. 37. Vol. 5. pp. 23808-23821. 2020. Científic.

• Zinc-substituted Ag2CrO4: A material with enhanced photocatalytic and biological activity

  Ivo Mateus Pinatti, Ana C.M. Tello, Aline Barrios Trench, Camila Cristina de Foggi, Paula Fabiana Dos Santos Pereira, Mayara Mondego Teixeira, Natalia Jacomaci, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF ALLOYS AND COMPOUNDS. Vol. 835. 2020. Científic.

• Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives

  Abel Idrice Adjieufack, Cyrille Nouhou Nana, Joseph Ketcha-Mbadcam, Ibrahim Mbouombouo Ndassa, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. ACS OMEGA. Num. 35. Vol. 5. pp. 22215-22225. 2020. Científic.

• Metallic behavior in STO/LAO heterostructures with non-uniformly atomic interfaces

  R.A.C. Amoresi, L. Cichetto, A.F. Gouveia, Y. N. Colmenares, M.D. Teodoro, G.E. Marques, E. Longo, A.Z. Simões, Juan Manuel Andrés Bort, A.J. Chiquito, M.A. Zaghete. MATERIALS TODAY COMMUNICATIONS. Vol. 24. 2020. Científic.

• Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag3PO4: an in-depth theoretical investigation

  Felipe Lipsky, Luis Henrique da Silveira Lacerda, Sergio Ricardo de Lazaro, Elson Longo, Juan Manuel Andrés Bort, Miguel Angel San Miguel. RSC ADVANCES. Num. 51. Vol. 10. pp. 30640-30649. 2020. Científic.

• A description of the formation and growth processes of CaTiO(3)mesocrystals: a joint experimental and theoretical approach

  Mario L. Moreira, José Rafael Bordin, Juan Manuel Andrés Bort, Jose A. Varela, Elson Longo. MOLECULAR SYSTEMS DESIGN AND ENGINEERING. Num. 7. Vol. 5. pp. 1255-1266. 2020. Científic.

• Structure, optical properties, and photocatalytic activity of α-Ag2W0.75Mo0.25O4

  M.D. Penha, A.F. Gouveia, M.M. Teixeira, R.C. de Oliveira, Marcelo De Assis, J.R. Sambrano, F. Yokaichya, C.C. Santos, R.F. Gonçalves, M. Siu Liu, M.A. San Miguel, Juan Manuel Andrés Bort, E. Longo. MATERIALS RESEARCH BULLETIN. Vol. 132. 2020. Científic.

• Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation

  Leticia O. Laier, Marcelo De Assis, Camila C. Foggi, Amanda Fernandes Gouveia, C.E. Vergani, L.C.L. Santana, L.S. Cavalcante, Juan Manuel Andrés Bort, E. Longo. THEORETICAL CHEMISTRY ACCOUNTS . Num. 7. Vol. 139. 2020. Científic.

• The role of counter-ions in crystal morphology, surface structure and photocatalytic activity of ZnO crystals grown onto a substrate

  Ariadne C. Catto, Mateus M. Ferrer, Osmando F. Lopes, Valmor R. Mastelaro, Juan Manuel Andrés Bort, Luis F. da Silva, Elson Longo, Jr Waldir Avansi. APPLIED SURFACE SCIENCE. Vol. 529. 2020. Científic.

• Electron beam irradiation for the formation of thick Ag film on Ag3PO4

  Paulo de Campos, Marcelo De Assis, V. Teodoro, A. Rosrigues, C. de Foggi, M.A. San Miguel, J.P. Pereira, Juan Manuel Andrés Bort, Elson Longo. RSC ADVANCES. Num. 37. Vol. 10. pp. 21745-21753. 2020. Científic.

• Unvealing the role of beta-Ag2MoO4 microcrystals to the improvement of antibacterial activity

  Camila Cristina De Foggi, Regiane Cristina De Oliveira, Marcelo De Assis, Maria Tereza Fabbro, Valmor Roberto Mastelaro, Carlos Eduardo Vergani, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Elson Longo, Ana Lucia Machado. MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS. Vol. 111. 2020. Científic.

• Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO4: An In-Depth Experimental Investigation and First-Principles Study

  Ana C. M. Tello, Marcelo De Assis, Ricardo Menasce, Amanda Fernandes Gouveia, Vinicius Teodoro, Natalia Jacomaci, Maria A. Zaghete, Juan Manuel Andrés Bort, Gilmar E. Marques, MarcioD. D. Teodoro, Alberico B. F. da Silva, Jefferson Bettini, Elson Longo. INORGANIC CHEMISTRY . Num. 11. Vol. 59. pp. 7453-7468. 2020. Científic.

• Unconventional Magnetization Generated from Electron Beam and Femtosecond Irradiation on alpha-Ag2WO4: A Quantum Chemical Investigation

  Marcelo De Assis, R.A.P. Ribeiro, M.H. Carvalho, M.M. Teixeira, Y.G. Gobato, G.A. Prando, C.R. Mendonca, L. de Boni, A.J,.A. de Oliveira, J. Bettini, Juan Manuel Andrés Bort, Elson Longo. ACS OMEGA. Num. 17. Vol. 5. pp. 10052-10067. 2020. Científic.

• Ag Nanoparticles/AgX (X=Cl, Br and I) Composites with Enhanced Photocatalytic Activity and Low Toxicological Effects

  Marcelo De Assis, Francisco C. Groppo Filho, Dayene S. Pimentel, Thaiane A. Robeldo, Amanda Fernandes Gouveia, Tássia F.D. Castro, Hirla Costa Silva Fukushima, Camila Cristina de Foggi, João P.C. da Costa, Ricardo Carneiro Borra, Juan Manuel Andrés Bort, Elson Longo. CHEMISTRYSELECT. Num. 15. Vol. 5. pp. 4655-4673. 2020. Científic.

• Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation

  R.A.P. Ribeiro, M.C. Oliveira, M.R.D. Bomio, S.R. de Lazaro, Juan Manuel Andrés Bort, E. Longo. APPLIED SURFACE SCIENCE. Vol. 509. 2020. Científic.

• Towards a white-emitting phosphor Ca10V6O25 based material

  Mayara Mondego Teixeira, Yara Galvão Gobato, Lourdes Gracia Edo, Luís Fernando da Silva, Waldir Avansi, Marcelo De Assis, Regiane Cristina de Oliveira, Gabriela Augusta Prando, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF LUMINESCENCE . Vol. 220. 2020. Científic.

• Femtosecond-laser-irradiation-induced structural organization and crystallinity of Bi2WO6

  Ivo M. Pinatti, Amanda F. Gouveia, Carlos Doñate Buendía, María Gladis Mínguez Vega, Juan Manuel Andrés Bort, Elson Longo. SCIENTIFIC REPORTS. Num. 1. Vol. 10. pp. 1-14. 2020. Científic.

• Palladium doping of In2O3 towards a general and selective catalytic hydrogenation of amides to amines and alcohols

  Iván Sorribes Terrés, Samantha Custódio Silva Lemos, Santiago Martin, Alvaro Mayoral, Renata C. Lima, Juan Manuel Andrés Bort. CATALYSIS SCIENCE & TECHNOLOGY. Num. 24. Vol. 9. pp. 6965-6976. 2019. Científic.

• First principle investigation of the exposed surfaces and morphology of β-ZnMoO4

  Renan A.P. Ribeiro, M.C. Oliveira, A.G. de Sousa, M.R.D. Bomio, F.V. Motta, Lourdes Gracia Edo, S.R. De Lazaro, E. Longo, Juan Manuel Andrés Bort. JOURNAL OF APPLIED PHYSICS . Num. 23. Vol. 126. 2019. Científic.

• Designing biocompatible and multicolor fluorescent hydroxyapatite nanoparticles for cell-imaging applications

  T.R. Machado, I.S. Leite, N.M. Inada, S.M. Li, J.S. da Silva, Juan Manuel Andrés Bort, Héctor Beltrán Mir, Eloísa Cordoncillo Cordoncillo, E. Longo. MATERIALS TODAY CHEMISTRY. Vol. 14. 2019. Científic.

• Computational procedure to an accurate DFT simulation to solid state systems

  Eduardo De Oliveira Gomes, Guilherme S.L. Fabris, Mateus M. Ferrer, Fabiana V. Mora, Mauricio R.D. Bomio, Juan Manuel Andrés Bort, Elson Longo, Julio R. Sambrano. COMPUTATIONAL MATERIALS SCIENCE . Vol. 170. 2019. Científic.

• Unveiling the efficiency of microwave-assisted hydrothermal treatment for the preparation of SrTiO3 mesocrystals

  Luis F. da Silva, Ariadne C. Catto, Waldir Avansi Jr, Alexandre Mesquita, Lauro J. Q, Maia, Osmando F. Lopes, Maximo Siu Li, Mario L. Moreira, Elson Longo, Juan Manuel Andrés Bort, Valmor R. Mastelaro. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 39. Vol. 21. pp. 22031-22038. 2019. Científic.

• Nine questions on energy decomposition analysis

  Juan Manuel Andrés Bort, Paul W. Ayers, Roberto A. Boto, Ramón Carbo-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras, David L. Cooper, Gernot Frenking, Carlo Gatti, Fernaz Heidar, Laurent Joubert, Angel Martin, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilme, Paul L. Popelier, Martin Rahm, Eloy Ramos, Pedro Salvador, W.H. Eugen Schwarz, Shant Shanbazian, Bernard Silvi, Miguel Solà, Krzysztof Szalewicz, Vincent Tognetti, Framk Weinhold, Emilie-Laure Zins. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 26. Vol. 40. pp. 2249-2283. 2019. Científic.

• On the catalytic transfer hydrogenation of nitroarenes by a cubane-type Mo3S4 cluster hydride: disentangling the nature of the reaction mechanism

  Vicente Sixto Safont Villarreal, Iván Sorribes Terrés, Juan Manuel Andrés Bort, Rosa María Llusar Barelles, Mónica Oliva Domínguez, Maxim R. Ryzhikov. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 31. Vol. 21. pp. 17221-17231. 2019. Científic.

• Joint Theoretical and Experimental Study on the La Doping Process in In2O3: Phase Transition and Electrocatalytic Activity

  Samantha Custódio Silva Lemos, E. Nossol, J.L. Ferrari, Eduardo De Oliveira Gomes, Juan Manuel Andrés Bort, Lourdes Gracia Edo, Iván Sorribes Terrés, R. C. Lima. INORGANIC CHEMISTRY . Num. 17. Vol. 58. pp. 11738-11750. 2019. Científic.

• Evidence for the formation of metallic In after laser irradiation of InP

  L. Cabral, Juan Manuel Andrés Bort, T.R. Machado, A. Picinin, J.P. Rino, V. López Richard, E. Longo, A.F. Gouveia, G.E. Marques, E.Z. da Silva, M.A. San Miguel. JOURNAL OF APPLIED PHYSICS . Num. 2. Vol. 126. 2019. Científic.

• Ag Nanoparticles/α-Ag2WO4 Composite Formed by Electron Beam and Femtosecond Irradiation as Potent Antifungal and Antitumor Agents

  Marcelo De Assis, T. Robeldo, CC Foggi, AM Kubo, María Gladis Mínguez Vega, Eloísa Cordoncillo Cordoncillo, Héctor Beltrán Mir, R. Torres Mendieta, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, CE Vergani, PA Barbugli, ER Camargo, RC Borra, E. Longo. SCIENTIFIC REPORTS. Num. 9. 2019. Científic.

• Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation

  Ricardo L. Tranquilin, Laura X. Lovisa, Claudio R.R. Almeida, Carlos A. Paskocimas, Maximo Siu Li, Marisa Carvalho de Oliveira, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Elson Longo, Fabiana V. Motta, Mauricio R. Delmonte Bomio. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 30. Vol. 123. pp. 18536-15880. 2019. Científic.

• How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones

  Abel I. Adjieufack, Maraf Mbah Bake, Joseph Ketcha Mbadcam, Ibrahim Mbouombouo Ndassa, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 19. Vol. 119. 2019. Científic.

• α‑AgVO3 Decorated by Hydroxyapatite (Ca10(PO4)6(OH)2): Tuning Its Photoluminescence Emissions and Bactericidal Activity

  Jussara Soares da Silva, Thales R. Machado, Tiago A. Martins, Marcelo De Assis, Camila C. Foggi, Nadia G. Macedo, Héctor Beltrán Mir, Eloísa Cordoncillo Cordoncillo, Juan Manuel Andrés Bort, Elson Longo. INORGANIC CHEMISTRY . Num. 9. Vol. 58. pp. 5900-5913. 2019. Científic.

• Connecting Theory with Experiment to Understand the Sintering Processes of Ag Nanoparticles

  Edison Z. da Silva, Giovani M. Faccin, Thales R. Machado, Nadia G. Macedo, Marcelo De Assis, Santiago Maya-Johnson, Júlio C. Sczancoski, Juan Manuel Andrés Bort, Elson Longo, Miguel A. San-Miguel. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 17. Vol. 123. pp. 11310-11318. 2019. Científic.

• Proof-of-Concept Studies Directed toward the Formation of Metallic Ag Nanostructures from Ag3PO4 Induced by Electron Beam and Femtosecond Laser

  Clayane Carvalho dos Santos, Marcelo De Assis, Thales Rafael Machado, Paula Fabiana dos Santos Pereira, María Gladis Mínguez Vega, Eloísa Cordoncillo Cordoncillo, Héctor Beltrán Mir, Carlos Doñate Buendía, Juan Manuel Andrés Bort, Elson Longo. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION. Num. 6. Vol. 36. 2019. Científic.

• Towards enhancing the magnetic properties by morphology control of ATiO3 (A = Mn, Fe, Ni) multiferroic materials

  R.A.P. Ribeiro, L.H.S. Lacerda, E. Longo, Juan Manuel Andrés Bort, S.R. de Lazaro. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS . Vol. 475. pp. 544-549. 2019. Científic.

• Laser and electron beam-induced formation of Ag/Cr structures on Ag2CrO4

  P. S. Lemos, G. S. Silva, R. A. Roca, Marcelo De Assis, R. Torres Mendieta, Héctor Beltrán Mir, María Gladis Mínguez Vega, Eloísa Cordoncillo Cordoncillo, Juan Manuel Andrés Bort, E. Longo. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 11. Vol. 21. pp. 6101-6111. 2019. Científic.

• In Situ Growth of Bi Nanoparticles on NaBiO3, delta-, and beta-Bi2O3 Surfaces: Electron Irradiation and Theoretical Insights

  Marcelo De Assis, Marisa Carvalho de Oliveira, Thales Rafael Machado, Nadia Guerra Macedo, Joao Paulo Campos Costa, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 8. Vol. 123. pp. 5023-5030. 2019. Científic.

• Tailoring the Bactericidal Activity of Ag Nanoparticles/α-Ag2WO4 Composite Induced by Electron Beam and Femtosecond Laser Irradiation: Integration of Experiment and Computational Modeling

  Nadia G. Macedo, Thales R. Machado, Roman A. Roca, Marcelo De Assis, Camila Cristina Foggi, Verónica Puerto Belda, María Gladis Mínguez Vega, André Rodrigues, Miguel A. San Miguel, Eloísa Cordoncillo Cordoncillo, Héctor Beltrán Mir, Juan Manuel Andrés Bort, Elson Longo. ACS APPLIED BIO MATERIALS. Num. 2. Vol. 2. pp. 824-837. 2019. Científic.

• Polymorphs of ZnV2O6 under Pressure: A First-Principle Investigation

  Armando Beltrán Flors, Lourdes Gracia Edo, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 5. Vol. 123. pp. 3239-3253. 2019. Científic.

• Geometry, electronic structure, morphology, and photoluminescence emissions of BaW1-xMoxO4 (x=0, 0.25, 0.50, 0.75, and 1) solid solutions: Theory and experiment in concert

  Marisa Carvalho de Oliveira, Juan Manuel Andrés Bort, Lourdes Gracia Edo, Michele M.P. de Oliveira, José Manuel R. Mercury, Elson Longo, Icamira Costa Nogueira. APPLIED SURFACE SCIENCE. Vol. 463. pp. 907-917. 2019. Científic.

• Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25

  Maraya Mondego Teixeira, Regiane Cristina de Oliveira, Marisa Carvalho de Oliveira, Renan Augusto Pontes Ribeiro, Sergio R. de Lazaro, Maximo Siu Li, Adenilson J. Chiquito, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Elson Longo. INORGANIC CHEMISTRY . Num. 24. Vol. 57. pp. 15489-15499. 2018. Científic.

• Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations

  Aline Barrios Trech, Thales Rafael Machado, Amanda Fernandes Gouveia, Marcelo De Assis, Leticia Guerreiro da Trindade, Clayane Santos, Andre Perrin, Christiane Perrin, Mónica Oliva Domínguez, Juan Manuel Andrés Bort, Elson Longo. APPLIED CATALYSIS B-ENVIRONMENTAL. Vol. 238. pp. 198-211. 2018. Científic.

• Direct preparation of standard functional interfaces in oxide heterostructures for 2DEG analysis through beam-induced platinum contacts

  Rafael A. C. Amoresi, Leonelio Cichetto Junior, Swarup Kundu, Marcio D. Teodoro, Gilmar E. Marques, Elson Longo, Juan Manuel Andrés Bort, Adenilson J. Chiquito, Maria A. Zaghete. APPLIED PHYSICS LETTERS. Num. 13. Vol. 113. 2018. Científic.

• Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study

  Renan A.P. Ribeiro, Juan Manuel Andrés Bort, Elson Longo, Sergio R. Lazaro. APPLIED SURFACE SCIENCE. Vol. 452. pp. 463-472. 2018. Científic.

• Laser/Electron Irradiation on Indium Phosphide (InP) Semiconductor: Promising Pathways to In Situ Formation of Indium Nanoparticles

  Marcelo De Assis, Nadia G. Macedo, Thales R. Machado, Mateus M. Ferrer, Amanda Fernandes Gouveia, Eloísa Cordoncillo Cordoncillo, Rafael Omar Torres Mendieta, Héctor Beltrán Mir, María Gladis Mínguez Vega, Edson R. Leite, Julio R. Sambrano, Juan Manuel Andrés Bort, Elson Longo. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION. Num. 11. Vol. 35. 2018. Científic.

• From Complex Inorganic Oxides to Ag−Bi Nanoalloy: Synthesis by Femtosecond Laser Irradiation

  Thales R. Machado, Nadia G. Macedo, Marcelo De Assis, Carlos Doñate Buendía, María Gladis Mínguez Vega, Mayara M. Teixeira, Camila C. Foggi, Carlos E. Vergani, Héctor Beltrán Mir, Juan Manuel Andrés Bort, Eloísa Cordoncillo Cordoncillo, Elson Longo. ACS OMEGA. Num. 8. Vol. 3. pp. 9880-9887. 2018. Científic.

• A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials

  R.A.P. Ribeiro, E. Longo, Juan Manuel Andrés Bort, R. de Lazaro. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 45. Vol. 20. pp. 28382-28392. 2018. Científic.

• Chemical Bond Formation and Rupture Processes: An Application of DFT-Chemical Pressure Approach

  Hussein H. Osman, Juan Manuel Andrés Bort, Miguel A. Salvado, J. Manuel Recio. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 37. Vol. 122. pp. 21216-21225. 2018. Científic.

• Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+

  Marisa Carvalho de Oliveira, Renan Augusto Pontes Ribeiro, Lourdes Gracia Edo, Sergio R. de Lazaro, Marcelo De Assis, Mónica Oliva Domínguez, Ieda L. Viana Rosa, Maria Fernanda do C. Gurgel, Elson Longo, Juan Manuel Andrés Bort. CRYSTENGCOMM. Num. 37. Vol. 20. pp. 5519-5530. 2018. Científic.

• Cuboidal Mo3S4 Clusters as a Platform for Exploring Catalysis: A Three-Center Sulfur Mechanism for Alkyne Semihydrogenation

  A.G. Algarra, Eva María Guillamón Torres, Juan Manuel Andrés Bort, M.J. Fernández Trujillo, Elena Pedrajas Gual, J.A. Pino Chamorro, Rosa María Llusar Barelles, M.G. Basallote. ACS CATALYSIS. Num. 8. Vol. 8. pp. 7346-7350. 2018. Científic.

• In situ Formation of Metal Nanoparticles through Electron Beam Irradiation: Modeling Real Materials from First-Principles Calculations

  Juan Manuel Andrés Bort, Elson Longo, Amanda F. Gouveia, Lourdes Gracia Edo, Marisa Carvalho de Oliveira. JOURNAL OF MATERIAL SCIENCE & ENGINEERING. Num. 3. Vol. 7. pp. 1-13. 2018. Científic.

• Structure, morphology and photoluminescence emissions of ZnMoO4: RE 3+=Tb3+ - Tm3+ - X Eu3+ (x = 1, 1.5, 2, 2.5 and 3 mol%) particles obtained by the sonochemical method

  L.X. Lovisa, Marisa Carvalho de Oliveira, Juan Manuel Andrés Bort, Lourdes Gracia Edo, M. S. Li, Elson Longo, R.L. Tranquilin, C.A. Paskocimas, M.R.D. Bomio, F.V. Motta. JOURNAL OF ALLOYS AND COMPOUNDS. Vol. 750. pp. 55-70. 2018. Científic.

• Improving the ozone gas-sensing properties of CuWO4 nanoparticles

  Ariadne C. Catto, Tomás Fiorido, Erica L.S. Souza, Waldir, Jr Avansi, Juan Manuel Andrés Bort, Khalifa Aguir, Elson Longo, Laecio S. Cavalcante, Luis F. da Silva. JOURNAL OF ALLOYS AND COMPOUNDS. Vol. 748. pp. 411-417. 2018. Científic.

• Laser-induced formation of bismuth nanoparticles

  Marcelo De Assis, Eloísa Cordoncillo Cordoncillo, Rafael Torres-Mendieta, Héctor Beltrán Mir, María Gladis Mínguez Vega, A.F. Gouveia, Edson Leite, Juan Manuel Andrés Bort, Elson Longo. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 20. Vol. 20. pp. 13693-13696. 2018. Científic.

• Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4

  R.A.P. Ribeiro, S.R. Lazaro, Lourdes Gracia Edo, E. Longo, Juan Manuel Andrés Bort. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS . Vol. 453. pp. 262-267. 2018. Científic.

• Surfactant-Mediated Morphology and Photocatalytic Activity of α‑Ag2WO4 Material

  Nadia G. Macedo, Amanda Fernandes Gouveia, Roman A. Roca, Marcelo De Assis, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Edson R. Leite, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 15. Vol. 122. pp. 8667-8679. 2018. Científic.

• Alpha- and beta-AgVO3 polymorphs as photoluminescent materials: An example of temperature-driven synthesis

  Regiane Cristina Oliveira, Mayara Mondego Teixeira, Joao Paulo Costa, Maya Penha, Eric Mark Francisco, Jussara Soares da Silva, Maximo Siu Li, Elson Longo, Lourdes Gracia Edo, Juan Manuel Andrés Bort. CERAMICS INTERNATIONAL. Num. 6. Vol. 44. pp. 5939-5944. 2018. Científic.

• Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase

  Érica Cristina Moreno Nascimento, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN . Vol. 32. pp. 607-622. 2018. Científic.

• Experimental and theoretical study to explain the morphology of CaMoO4 crystals

  F.K.F. Oliveira, Marisa Carvalho de Oliveira, Lourdes Gracia, R.L. Tranquilin, C.A. Paskocimas, F.V. Motta, Elson Longo, Juan Manuel Andrés Bort, M.R.D. Bomio. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS . Vol. 114. pp. 141-152. 2018. Científic.

• Can Supported Reduced Vanadium Oxides form H-2 from CH3OH? A Computational Gas-Phase Mechanistic Study

  Patricio Andrés González Navarrete, Juan Manuel Andrés Bort, Mónica Calatayud. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 4. Vol. 122. pp. 1104-1113. 2018. Científic.

• Towards the scale-up of the formation of nanoparticles on α-Ag2WO4 with bactericidal properties by femtosecond laser irradiation

  Marcelo De Assis, Eloísa Cordoncillo Cordoncillo, Rafael Omar Torres Mendieta, Héctor Beltrán Mir, María Gladis Mínguez Vega, Regiane Oliveira, Edson R. Leite, Camila C. Foggi, Carlos E. Vergani, Elson Longo, Juan Manuel Andrés Bort. SCIENTIFIC REPORTS. Num. 8. pp. 1-11. 2018. Científic.

• ZnWO4 nanocrystals: synthesis, morphology, photoluminescence and photocatalytic properties

  P.F.S. Pereira, Amanda Fernandes Gouveia, Marcelo De Assis, R.C. de Oliveira, I.M. Pinatti, M. Penha, R.F. Goncalves, Lourdes Gracia Edo, Juan Manuel Andrés Bort, E. Longo. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 3. Vol. 20. pp. 1923-1937. 2018. Científic.

• Structural properties and self-activated photoluminescence emissions in hydroxyapatite with distinct particle shapes

  T.R. Machado, J.C. Sczancoski, Héctor Beltrán Mir, M.S. Li, Juan Manuel Andrés Bort, Eloísa Cordoncillo Cordoncillo, E. Leite, E. Longo. CERAMICS INTERNATIONAL. Num. 1. Vol. 44. pp. 236-245. 2018. Científic.

• A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow

  Patricio Andrés González Navarrete, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 1. Vol. 20. pp. 535-541. 2018. Científic.

• Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations

  Juan Manuel Andrés Bort, Amanda Fernandes Gouveia, Lourdes Gracia Edo, Elson Longo, Giovani Manzeppi Faccin, Edison Zacarias da Silva, Douglas Henrique Pereira, Miguel Angel San-Miguel. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 9. Vol. 118. pp. 1-15. 2018. Científic.

• First-Principles Study on Polymorphs of AgVO3: Assessing to Structural Stabilities and Pressure-Induced Transitions

  Armando Beltrán Flors, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 49. Vol. 121. pp. 27624-27642. 2017. Científic.

• Tuning the Morphological, Optical, and Antimicrobial Properties of alpha-Ag2WO4 Microcrystals Using Different Solvents

  Camila C. de Foggi, Regiane C. de Oliveira, Maria T. Fabbro, Carlos E. Vergani, Juan Manuel Andrés Bort, Elson Longo, Ana L. Machado. CRYSTAL GROWTH & DESIGN . Num. 12. Vol. 17. pp. 6239-6246. 2017. Científic.

• Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory

  Juan Manuel Andrés Bort, Patricio Andrés González Navarrete, Vicente Sixto Safont Villarreal, Bernard Silvi. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 43. Vol. 19. pp. 29031-29046. 2017. Científic.

• Mechanism of photoluminescence in intrinsically disordered CaZrO3 crystals: First principles modeling of the excited electronic states

  Marisa Carvalho de Oliveira, Lourdes Gracia Edo, Marcelo De Assis, Ieda Lucia Viana Rosa, Maria Fernanda do Carmo, Elson Longo, Juan Manuel Andrés Bort. JOURNAL OF ALLOYS AND COMPOUNDS. Vol. 722. pp. 981-995. 2017. Científic.

• Foreword to the special issue on the "Electronic Structure: Principles and Applications (ESPA2016)" Conference

  Manuel F. Ruiz López, Juan Manuel Andrés Bort. THEORETICAL CHEMISTRY ACCOUNTS . Num. 11. Vol. 136. 2017. Científic.

• On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylate

  A.I. Adjieufack, I.M. Ndassa, I. Patouossa, J.K. Mbadcam, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 28. Vol. 19. pp. 18288-18302. 2017. Científic.

• alpha-Ag2-2xZnxWO4 (0 <= x <= 0.25) Solid Solutions: Structure, Morphology, and Optical Properties

  Paula F.S. Pereira, Clayane C. Santos, Amanda Gouveia, Mateus M. Ferrer, Ivo M. Pinatti, Gleice Botelho, Julio R. Sambrano, Eida L.V. Rosa, Juan Manuel Andrés Bort, Elson Longo. INORGANIC CHEMISTRY . Num. 13. Vol. 56. pp. 7360-7372. 2017. Científic.

• Synthesis and evaluation of alpha-Ag2WO4 as novel antifungal agent

  Camila C Foggi, Maria T Fabbro, Luis P S Santos, Yuri V de Santana, Carlos E Vergani, Ana L Machado, Eloísa Cordoncillo Cordoncillo, Juan Manuel Andrés Bort, Elson Longo. CHEMICAL PHYSICS LETTERS . Vol. 674. pp. 125-129. 2017. Científic.

• The interplay between morphology and photocatalytic activity in ZnO and N-doped ZnO crystals

  G. Byznski, C. Melo, D.P. Volanti, M.M. Ferrer, Amanda Fernandes Gouveia, C. Ribeiro, Juan Manuel Andrés Bort, E. Longo. MATERIALS AND DESIGN. Vol. 120. pp. 363-375. 2017. Científic.

• Mechanism of Antibacterial Activity via Morphology Change of alpha-AgVO3: Theoretical and Experimental Insights

  R.C. de Oliveira, C.C. de Foggi, M.M. Teixeira, M.D. P. da Silva, Marcelo De Assis, E.M. Francisco, B.N.A.D. Pimentel, P.F.D. Pereira, C.E. Vergani, A.L. Machado, Juan Manuel Andrés Bort, Lourdes Gracia Edo, Elson Longo. ACS APPLIED MATERIALS & INTERFACES. Num. 13. Vol. 9. pp. 11472-11481. 2017. Científic.

• Synthesis of Cuboctahedral CeO2 Nanoclusters and Their Assembly into Cuboid Nanoparticles by Oriented Attachment

  Santiago Maya Kohnson, Lourdes Gracia Edo, Elson Longo, Juan Manuel Andrés Bort, Eson R. Leite. CHEMNANOMAT. Num. 4. Vol. 3. pp. 228-232. 2017. Científic.

• An experimental and theoretical investigation on the optical and photocatalytic properties of ZnS nanoparticles

  F.A. La Porta, A.E. Nogueira, Lourdes Gracia Edo, W.S. Pereira, G. Botelho, T.A. Mulinari, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS . Vol. 103. pp. 179-189. 2017. Científic.

• Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations

  Erica Cristina Moreno Nascimento, Mónica Oliva Domínguez, Katarzyna Patrycja Swiderek, Joao B.L. Martins, Juan Manuel Andrés Bort. JOURNAL OF CHEMICAL INFORMATION AND MODELING. Num. 4. Vol. 57. pp. 958-976. 2017. Científic.

• Computational Modeling for the Ag Nanoparticle Coalescence Process: A Case of Surface Plasmon Resonance

  Giovani M. Faccin, Miguel A. San Miguel, Juan Manuel Andrés Bort, Elson Longo, E.Z. da Silva. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 12. Vol. 121. pp. 7030-7036. 2017. Científic.

• Electronic structure and rearrangements of anionic [ClMg(eta(2)-O2C)](-) and [ClMg(eta(2)-CO2)](-) complexes: a quantum chemical topology study

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Patricio Andrés González Navarrete, Juan Manuel Andrés Bort. THEORETICAL CHEMISTRY ACCOUNTS . Num. 4. Vol. 136. 2017. Científic.

• Photoluminescent properties of ZrO2: Tm3+, Tb3+, Eu3+ powdersd-A combined experimental and theoretical study

  L.X. Lovisa, Juan Manuel Andrés Bort, Lourdes Gracia Edo, MS Li, CA Paskocimas, MRD Bomio, VD Araujo, Elson Longo, FV Motta. JOURNAL OF ALLOYS AND COMPOUNDS. Vol. 695. pp. 3094-3103. 2017. Científic.

• Uncovering the metastable gamma-Ag2WO4 phase: a joint experimental and theoretical study

  Roman Alvarez Roca, Pablo S. Lemos, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Elson Longo. RSC ADVANCES. Num. 10. Vol. 7. pp. 5610-5620. 2017. Científic.

• A novel approach to obtain highly intense self-activated photoluminescence emissions in hydroxyapatite nanoparticles

  Thales Rafael Machado, Julio C. Sczancoski, Héctor Beltrán Mir, Içamira C. Nogueira, Máximo S. Li, Juan Manuel Andrés Bort, Eloísa Cordoncillo Cordoncillo, Elson Longo. JOURNAL OF SOLID STATE CHEMISTRY. Vol. 249. pp. 64-69. 2017. Científic.

• Synthesis and characterization of metastable ß-Ag2WO4: an experimental and theoretical approach

  Pablo S. Lemos, A. Altomare, Amanda Fernandes Gouveia, I.C. Nogueira, Lourdes Gracia Edo, Rosa María Llusar Barelles, Juan Manuel Andrés Bort, E. Longo, L.S. Cavalcante. DALTON TRANSACTIONS. Num. 3. Vol. 45 . pp. 1185-1191. 2016. Científic.

• A 3D platform for the morphology modulation of materials: first principles calculations on the thermodynamic stability and surface structure of metal oxides: Co3O4, a-Fe2O3, and In2O3

  M M Ferrer, Amanda Fernandes Gouveia, Lourdes Gracia Edo, E. Longo, Juan Manuel Andrés Bort. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING . Num. 2. Vol. 24 . 2016. Científic.

• Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights

  Marisa Carvalho de Oliveira, Lourdes Gracia Edo, I. Costa Nogueira, F. do Campo Gurgel, J.M. Rivas Mercury, E. Longo, Juan Manuel Andrés Bort. CERAMICS INTERNATIONAL. Num. 9. Vol. 42 . pp. 10913-10921. 2016. Científic.

• Understanding the formation and growth of Ag nanoparticles on silver chromate induced by electron irradiation in electron microscope: A combined experimental and theoretical study

  M.T. Fabbro, Lourdes Gracia Edo, G.S. Silva, Luis P.S. Santos, Juan Manuel Andrés Bort, Eloísa Cordoncillo Cordoncillo, E. Longo. JOURNAL OF SOLID STATE CHEMISTRY. Vol. 239 . pp. 220-227. 2016. Científic.

• In situ Transmission Electron Microscopy observation of Ag nanocrystal evolution by surfactant free electron-driven synthesis

  E. Longo, W. Avansi, J. Bettini, Juan Manuel Andrés Bort, Lourdes Gracia Edo. SCIENTIFIC REPORTS. Vol. 6 . 2016. Científic.

• Acetone gas sensor based on a-Ag2WO4 nanorods obtained via a microwave-assisted hydrothermal route

  Luis F. da Silva, Ariadne C. Catto, Waldir Avansi Jr., Laécio S. Cavalcante, Valmor R. Masteralo, Juan Manuel Andrés Bort, Khalifa Aguir, Elson Longo. JOURNAL OF ALLOYS AND COMPOUNDS. Vol. 683 . pp. 186-190. 2016. Científic.

• In situ growth of Ag nanoparticles on alpha-Ag2WO4 under electron irradiation: probing the physical principles

  MA San Miguel, EZ da Silva, SM Zannetti, M. Cilense, M.T. Fabbro, Lourdes Gracia Edo, Juan Manuel Andrés Bort, E. Longo. NANOTECHNOLOGY. Num. 22. Vol. 27 . 2016. Científic.

• Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation

  Juan Manuel Andrés Bort, S. Berski, B. Silvi. CHEMICAL COMMUNICATIONS . Num. 53. Vol. 52 . pp. 8183-8195. 2016. Científic.

• An Experimental and Computational Study of beta-AgVO3: Optical Properties and Formation of Ag Nanoparticles

  R.C. Oliveira, Marcelo De Assis, M.M. Teixeira, M.D.P. da Silva, M.S. Li, Juan Manuel Andrés Bort, Lourdes Gracia Edo, E. Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 22. Vol. 120 . pp. 12254-12264. 2016. Científic.

• Synthesis, antifungal evaluation and optical properties of silver molybdate microcrystals in different solvents: a combined experimental and theoretical study

  MT Fabbro, CC Foggi, LPS Santos, Lourdes Gracia Edo, A Perrin, C. Perrin, CE Vergani, AL Machado, Juan Manuel Andrés Bort, Eloísa Cordoncillo Cordoncillo, E. Longo. DALTON TRANSACTIONS. Num. 26. Vol. 45 . pp. 10736-10743. 2016. Científic.

• Effects of chemical substitution on the structural and optical properties of a-Ag2-2xNixWO4 (0 = x = 0.08) solid solutions

  W. da Silva Pereira, M. Meneghetti, G. Botelho, Lourdes Gracia Edo, I. Costa, I. Mateus, I.L. Viana, F. de Almeida, Juan Manuel Andrés Bort, E. Longo. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 31. Vol. 18 . pp. 21966-21975. 2016. Científic.

• Formation of Ag Nanoparticles on B-Ag2WO4 through Electron Beam Irradiation: A Synergetic Computational and Experimental Study

  Roman A. Roca, Amanda F. Gouveia, Pablo S. Lemos, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Elson Longo. INORGANIC CHEMISTRY . Num. 17. Vol. 55 . pp. 8661-8671. 2016. Científic.

• Theoretical and Experimental Insight on Ag2CrO4 Microcrystals: Synthesis, Characterization, and Photoluminescence Properties

  Grabriela S. Silva, Lourdes Gracia Edo, Maria T. Fabbro, Luis P. Serejo, Héctor Beltrán Mir, Eloísa Cordoncillo Cordoncillo, E. Longo, Juan Manuel Andrés Bort. INORGANIC CHEMISTRY . Num. 17. Vol. 55 . pp. 8961-8970. 2016. Científic.

• Disclosing the electronic structure and optical properties of Ag4V2O7 crystals: experimental and theoretical insights

  R.C. de Oliveira, Lourdes Gracia Edo, Marcelo De Assis, M. Siu Li, Juan Manuel Andrés Bort, E. Longo, L.S. Cavalcante. CRYSTENGCOMM. Num. 34. Vol. 18 . pp. 6483-6491. 2016. Científic.

• Modeling the Atomic-Scale Structure, Stability, and Morphological Transformations in the Tetragonal Phase of LaVO4

  Amanda Fernandes Gouveia, M.M. Ferrer, J.R. Sambrano, Juan Manuel Andrés Bort, E. Longo. CHEMICAL PHYSICS LETTERS . Vol. 660 . pp. 87-92. 2016. Científic.

• On the morphology of BaMoO4 crystals: A theoretical and experimental approach

  Marisa Carvalho de Oliveira, Lourdes Gracia Edo, A.C. Nogueira, M.F. C. Gurgel, J.M. R. Mercury, E. Longo, Juan Manuel Andrés Bort. CRYSTAL RESEARCH AND TECHNOLOGY . Num. 10. Vol. 51 . pp. 1-11. 2016. Científic.

• Photoluminescence and Photocatalytic properties of Ag3PO4 microcrystals: An Experimental and Theoretical investigation

  G. Botelho, Lourdes Gracia Edo, L. Matis, E. Longo, Juan Manuel Andrés Bort. CHEMPLUSCHEM. Num. 2. Vol. 81 . 2016. Científic.

• Formation of Ag nanoparticles on metastable B-Ag2WO4 microcrystals induced by electron irradiation

  R. Alvarez Roca, Pablo S. Lemos, Juan Manuel Andrés Bort, E. Longo. CHEMICAL PHYSICS LETTERS . Vol. 644 . pp. 68-72. 2016. Científic.

• A joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al2(WO4)3 powders

  F.M.C. Batista, F.A. La Porta, Lourdes Gracia Edo, E. Cerdeiras, L. Mestres, M. Siu Li, N.C. Batista, Juan Manuel Andrés Bort, E. Longo, L.S. Cavalcante. JOURNAL OF MOLECULAR STRUCTURE . Vol. 1081 . pp. 381-388. 2015. Científic.

• Inquiry of the electron density transfers in chemical reactions: a complete reaction path for the denitrogenation proces of 2,3-diazabicyclo{2.2.1} -hept-2-ene derivatives

  Vicente Sixto Safont Villarreal, P. Gonzalez Navarrete, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 48. Vol. 17 . pp. 32358-32374. 2015. Científic.

• A relationship between structural and electronic order¿disorder effects and optical properties in crystalline TiO2 nanomaterials?

  E. Silva Junior, F.A. La Porta, M.S. Liu, Juan Manuel Andrés Bort, J.A. Varela, E. Longo. DALTON TRANSACTIONS. Num. 7. Vol. 44 . pp. 3159-3175. 2015. Científic.

• Structural and optical properties of ZnS/MgNb2O6 heterostructures

  L.P.S. Santos, L.S. Cavalcante, M.T. Fabbro, Héctor Beltrán Mir, Eloísa Cordoncillo Cordoncillo, Juan Manuel Andrés Bort, E. Longo. SUPERLATTICES AND MICROSTRUCTURES . Vol. 79 . pp. 180-192. 2015. Científic.

• Elucidating the real-time Ag nanoparticle growth on a-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights

  W. da Silva Pereira, Juan Manuel Andrés Bort, Lourdes Gracia Edo, M.A. San Miguel, E.Z. da Silva, E. Longo, V.M. Longo. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 7. Vol. 17 . pp. 5352-5359. 2015. Científic.

• A Combined Experimental and Theoretical Study on the Formation of Ag Filaments on â-Ag 2 MoO 4 Induced by Electron Irradiation

  Juan Manuel Andrés Bort, M. Mateus Ferrer, Lourdes Gracia Edo, Armando Beltrán Flors, M. Valeria Longo, H. Guilherme Cruvinel, L. Ricardo Tranquilin, Elson Longo. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION. Num. 6. Vol. 32 . pp. 646-651. 2015. Científic.

• Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase

  Ignacio Viciano Gonzalo, P. González Navarrete, Juan Manuel Andrés Bort, Sergio Martí Forés. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Num. 4. Vol. 11 . pp. 1470-1480. 2015. Científic.

• Chemical structure and reactivity by means of quantum chemical topology analysis

  Juan Manuel Andrés Bort, Lourdes Gracia Edo, Vicente Sixto Safont Villarreal, P. González Navarrete. COMPUTATIONAL AND THEORETICAL CHEMISTRY. Vol. 1053 . pp. 17-30. 2015. Científic.

• Experimental and Theoretical Study on the Structure, Optical Properties, and Growth of Metallic Silver Nanostructures in Ag3PO4

  G. Botelho, J.C. Sczancoski, Juan Manuel Andrés Bort, Lourdes Gracia Edo, E. Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 11. Vol. 119 . pp. 6293-6306. 2015. Científic.

• Fingerprints of short-range and long-range structure in BaZr1 xHfxO3 solid solutions: an experimental and theoretical study

  R. Uarth, T. Strelow, S. Cava, Juan Manuel Andrés Bort, L.F. da Silva, V.R. Mastelaro, E. Longo, M.L. Moreira. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 17. pp. 11341-11349. 2015. Científic.

• Photoluminescence properties of cerium oxide nanoparticles as a function of lanthanum content

  R.C. Deus, J.A. Cortés, M.A. Ramirez, M.A. Ponce, Juan Manuel Andrés Bort, L.S.R. Rocha, E. Longo, A.Z. Simoes. MATERIALS RESEARCH BULLETIN. Num. 70. pp. 416-423. 2015. Científic.

• Facet-dependent photocatalytic and antibacterial properties of a-Ag2WO4 crystals: combining experimental data and theoretical insights

  R.A. Roca, J.C. Sczancoski, I.C. Nogueira, M.T. Fabbro, H.C. Alves, Lourdes Gracia Edo, L.P.S. Santos, C.P. Sousa, Juan Manuel Andrés Bort, G.E. Luz Jr, E. Longo, L.S. Cavalcante. CATALYSIS SCIENCE & TECHNOLOGY. Num. 8. Vol. 5 . pp. 4091-4107. 2015. Científic.

• Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations

  Juan Manuel Andrés Bort, Lourdes Gracia Edo, Amanda Fernandes Gouveia, M. Meneghetti Ferrer, E. Longo. NANOTECHNOLOGY. Num. 40 (26) Articl Number:405703. pp. 1-11. 2015. Científic.

• Identifying and rationalizing the morphological, structural, and optical properties of -Ag2MoO4 microcrystals, and the formation process of Ag nanoparticles on their surfaces:combining experimental da

  M.T. Fabbro, C. Saliby, L.R. Rios, F.A. La Porta, Lourdes Gracia Edo, M.S. Li, Juan Manuel Andrés Bort, L.P.S. Santos, E. Longo. SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS. Num. 6 (16) Article Number: 065002. pp. 1-11. 2015. Científic.

• Quantum chemical topological analysis of hydrogen bonding in HX¿HX and CH3X¿HX dimers (X = Br, Cl, F)

  R.A. Cormanich, R.T. Santiago, F.A. La Porta, M.P. Freitas, R. Rittner, E.F.F. da Cunha, Juan Manuel Andrés Bort, E. Longo, T.C. Ramalho. MOLECULAR SIMULATION. Num. 7. Vol. 41 . pp. 600-609. 2015. Científic.

• Toward an Understanding of the Growth of Ag Filaments on a-.Ag2WO4 and Their Photoluminescent Properties: A Combined Experimental and Theoretical Study

  Elson Longo, Diego P. Volanti, Valeria M. Longo, Lourdes Gracia Edo, Içamira Nogueira, Marcio A.P. Almeida, Antonio N. Pinheiro, Mateus M. Ferrer, Laécio S. Cavalcante, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 2. Vol. 118 . pp. 1229-1239. 2014. Científic.

• Unraveling Reaction Mechanisms by Means of Quantum Chemical Topology Analysis

  Juan Manuel Andrés Bort, Patricio Andrés González Navarrete, Vicente Sixto Safont Villarreal. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 19. Vol. 114 . pp. 1239-1252. 2014. Científic.

• Following the Molecular Mechanism for the NH3 + LiH -> LiNH2 + H-2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NC

  Juan Manuel Andrés Bort, Slawomir Berski, Julia Contreras-Garcia, Patricio Andrés González Navarrete. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 9. Vol. 118 . pp. 1663-1672. 2014. Científic.

• Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3

  Luis F. da Silva, Jean-Claude M'Peko, Juan Manuel Andrés Bort, Armando Beltrán Flors, Lourdes Gracia Edo, Maria I. B. Bernardi, Alexandre Mesquita, Eduardo Antonelli, Mario L. Moreira, Valmor R Mastelaro. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 9. Vol. 118 . pp. 4930-4940. 2014. Científic.

• A novel ozone gas sensor based on one-dimensional (1D) alpha-Ag2WO4 nanostructures

  Luis F. da Silva, Ariadne C. Catto, Jr. Avansi, Laecio S. Cavalcante, Juan Manuel Andrés Bort, Khalifa Aguir, Valmor R. Mastelaro, Elson Longo. NANOSCALE. Num. 8. Vol. 6 . pp. 4058-4062. 2014. Científic.

• Effect of polyvinyl alcohol on the shape, photoluminescence and photocatalytic properties of PbMoO4 microcrystals

  V.D. Araújo, R.L. Tranquilín, F.V. Motta, C.A. Paskocimas, M.I.B. Bernardi, L.S. Cavalcante, Juan Manuel Andrés Bort, E. Longo, M.R.D. Bomio. MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING. Vol. 26 . pp. 425-430. 2014. Científic.

• Structural and electronic analysis of the atomic scale nucleation of Ag on alpha-Ag2WO4 induced by electron irradiation

  Juan Manuel Andrés Bort, Lourdes Gracia Edo, P. Gonzalez Navarrete, Valeria M. Longo, Jr. Avansi, Diogo P. Volanti, Mateus M. Ferrer, Pablo S. Lemos, Felipe A. Pa Porta, Antonio C. Hernandes, Elson Longo. SCIENTIFIC REPORTS. Num. Article Number:5391. Vol. 4 . pp. 1-7. 2014. Científic.

• Prediction of dopant atom distribution on nanocrystals using thermodynamic arguments

  Daniel G. Stroppa, Luciano A. Montoro, Antonio Campello, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort, Edson R. Leite, Antonio J. Ramirez. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 3. Vol. 16 . pp. 1089-1094. 2014. Científic.

• A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

  Felipe A. La Porta, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Julio R. Sambrano, José A. Varela, Elson Longo. JOURNAL OF THE AMERICAN CERAMIC SOCIETY . Num. 12. Vol. 97 . pp. 4011-4018. 2014. Científic.

• Silver Molybdate and Silver Tungstate Nanocomposites with Enhanced Photoluminescence

  Yuri V. B De Santana, Jose Ernane Cardoso Gomes, Leandro Matos, Guilherme Henrique Cruvinel, Andre Perrin, Juan Manuel Andrés Bort, Jose A Varela, Elson Longo. NANOMATERIALS AND NANOTECHNOLOGY. Num. 22. Vol. 4 . 2014. Científic.

• Zinc blende versus wurtzite ZnS nanoparticles: control of the phase and optical properties by tetrabutylammonium hydroxide

  F. A La Porta, Juan Manuel Andrés Bort, M. S. Li, J. R. Sambrano, J. A. Varela. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 37. Vol. 16 . pp. 20127-20137. 2014. Científic.

• Correlation between structural and electronic order-disorder effects and optical properties in ZnO nanocrystals

  F.A. La Porta, Juan Manuel Andrés Bort, M.V.G. Vismara, C.F.O. Graeff, J.R. Sambrano, M.S. Li, J.A. Varela, E. Longo. JOURNAL OF MATERIALS CHEMISTRY C. Num. 47. Vol. 2 . pp. 10164-10174. 2014. Científic.

• Structural, electronic and optical properties of Fe(III) complex with pyridine-2,6-dicarboxylic acid: A combined experimental and theoretical study

  F.A. La Porta, P.H. Ramos, E.C. de Resende, M.C. Guerreiro, J.O.S. Giacoppo, T.C. Ramalho, J.R. Sambrano, Juan Manuel Andrés Bort, E. Longo. INORGANICA CHIMICA ACTA . Vol. 416 . pp. 200-206. 2014. Científic.

• Potentiated Electron Transference in a-Ag2WO4 Microcrystals with Ag Nanofilaments as Microbial Agent

  V.M Longo, C.C. De Foggi, M.M. Ferrer, Amanda Fernandes Gouveia, R.S. André, W. Avansi, Verganim C.E., A.L. Machado, Juan Manuel Andrés Bort, L.S. Cavalcante, A.C. Hernandes, E. Longo. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 31. Vol. 118 . pp. 5769-5778. 2014. Científic.

• Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory Analysis

  Patricio Andrés González Navarrete, Fabricio R. Sensato, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 31. Vol. 118 . pp. 6092-6103. 2014. Científic.

• First-Principles Study of Pressure-Induced Phase Transitions and Electronic Properties of Ag2MoO4

  Armando Beltrán Flors, Lourdes Gracia Edo, E. Longo, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 7. Vol. 118 . pp. 3724-3732. 2014. Científic.

• Structural refinement, growth mechanism, infrared/Raman spectroscopies and photoluminescence properties of PbMoO4 crystals

  M. R. D. Bomio, L. S. Cavalcante, M. A. P. Almeida, R. L. Tranquilin, N. C. Batista, P. S. Pizani, M. Siu Li, Juan Manuel Andrés Bort, E. Longo. POLYHEDRON . Num. 1. Vol. 50 . pp. 532-545. 2013. Científic.

• Synthesis of wurtzite ZnS nanoparticles using the microwave assisted solvothermal method

  Felipe A. La Porta, Mateus M. Ferrer, Yuri V.B. de Santana, Cristiane W. Raubach, Valeria M. Longo, Julio R. Sambrano, Elson Longo, Juan Manuel Andrés Bort, Máximo S. Li, José A. Varela. JOURNAL OF ALLOYS AND COMPOUNDS. Vol. 556 . pp. 153-159. 2013. Científic.

• A combined theoretical and experimental study of electronic structure and optical properties of b-ZnMoO4 microcrystals

  L. S. Cavalcante, E. Moraes, M. A. P. Almeida, C. J. Dalmaschio, N. C. Batista, J. A. Varela, E. Longo, M. Siu Li, Juan Manuel Andrés Bort, Armando Beltrán Flors. POLYHEDRON . Vol. 54 . pp. 13-25. 2013. Científic.

• New Insight into the Electronic Structure of Iron (IV)-oxo Porphyrin Compound I. A Quantum Chemical Topological Analysis

  Ignacio Viciano Gonzalo, Slawomir Berski, Sergio Martí Forés, Juan Manuel Andrés Bort. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 9. Vol. 34 . pp. 780-789. 2013. Científic.

• Direct in situ observation of the electron-driven synthesis of Ag filaments on a-Ag2WO4 crystals

  E. Longo, L.S. Cavalcante, D.P. Volanti, Amanda Fernandes Gouveia, V.M. Longo, J.A. Varela, M.O. Orlandi, Juan Manuel Andrés Bort. SCIENTIFIC REPORTS. Num. Article Number:1676. Vol. 3 . pp. 1-4. 2013. Científic.

• Toward Understanding the Photocatalytic Activity of PbMoO4 Powders with Predominant (111), (100), (011), and (110) Facets. A Combined Experimental and Theoretical Study

  M.R.D. Bomio, R.L. Tranquilin, F.V. Motta, C.A. Paskocimas, R.M. Nascimento, Lourdes Gracia Edo, Juan Manuel Andrés Bort, E. Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 41. Vol. 117 . pp. 21382-21395. 2013. Científic.

• Experimental and theoretical approach of nanocrystalline TiO2 with antifungal activity

  Valeria M. Longo, Francini C. Picon, Camila Zamperini, Anderson R. Albuquerque, Julio R. Sambrano, Carlos E. Vergani, Ana L. Machado, Juan Manuel Andrés Bort, Antonio C. Hernandes, José A. Varela, Elson Longo. CHEMICAL PHYSICS LETTERS . Vol. 577 . pp. 114-120. 2013. Científic.

• Long-range and short-range structures of cube-like shape SrTiO3 powders: microwave-assisted hydrothermal synthesis and photocatalytic activity

  Luis F. da Silva, Jr. Avansi, Juan Manuel Andrés Bort, Caue Ribeiro, Mario L. Moreira, Elson Longo, Valmor R. Mastelaro. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 29. Vol. 15 . pp. 12386-12393. 2013. Científic.

• Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3

  Mario L. Moreira, Juan Manuel Andrés Bort, Lourdes Gracia Edo, Armando Beltrán Flors, Luciano A. Montoro, José A. Varela, Elson Longo. JOURNAL OF APPLIED PHYSICS . Num. 4 (114) Article Number: 043714. pp. 1-9. 2013. Científic.

• Microwave-hydrothermal synthesis of single-crystalline Co3O4 spinel Co3O4 spinel nanocubes

  Tatiana A. Mulinari, Felipe A. La Porta, Juan Manuel Andrés Bort, Mario Cilense, José A. Varela, Elson Longo. CRYSTENGCOMM. Num. 37. Vol. 15 . pp. 7443-7449. 2013. Científic.

• Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)

  Patricio Andrés González Navarrete, M. Calatayud, Juan Manuel Andrés Bort, F. Ruipérez, D. Roca-Sanjuan. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 25. Vol. 117 . pp. 5354-5364. 2013. Científic.

• Electronic fluxes during diels-alder reactions involving 1,2-benzoquinones: Mechanistic insights from the analysis of electron localization function and catastrophe theory

  Patricio Andrés González Navarrete, Luis R. Domingo, Juan Manuel Andrés Bort, Slawomir Berski, Bernard Silvi. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 30. Vol. 33 . pp. 2400-2411. 2012. Científic.

• Synthesis, optical and ferroelectric properties of PZT thin films: experimental and theoretical investigation

  D.S.L Pontes, Lourdes Gracia Edo, F.M. Pontes, Armando Beltrán Flors, Juan Manuel Andrés Bort, E. Longo. JOURNAL OF MATERIALS CHEMISTRY . Num. 14. Vol. 22 . pp. 6587-6596. 2012. Científic.

• Relationship between crystal shape, photoluminescence, and local structure in SrTiO 3 synthesized by microwave-assisted hydrothermal method

  Luis F. Da Silva, Waldir Avansi, M. L. Moreira, A. Mesquita, Lauro J. Q. Maia, Juan Manuel Andrés Bort, Elson Longo, Valmor R. Mastelaro. JOURNAL OF NANOMATERIALS. Num. Article number:890397. pp. 1-6. 2012. Científic.

• Structural and electronic effects of incorporating Mn in TiO 2 films grown by sputtering: Anatase versus Rutile

  André L..J. Pereira, Lourdes Gracia Edo, Armando Beltrán Flors, Paulo N. Lisboa, José H.D. da Silva, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 15. Vol. 116 . pp. 8753-8762. 2012. Científic.

• CaSO 4 and its pressure-induced phase transitions. A density functional theory study

  Lourdes Gracia Edo, Armando Beltrán Flors, Daniel Errandonea, Juan Manuel Andrés Bort. INORGANIC CHEMISTRY . Num. 3. Vol. 51 . pp. 1751-1759. 2012. Científic.

• Structural and electronic properties of lithiated SnO 2. A periodic DFT study

  Fabricio R. Sensato, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 30. Vol. 116 . pp. 16127-16137. 2012. Científic.

• Photoluminescence Properties of Nanocrystals

  L.S. Cavalcante, J.C. Sczancoski, J.A. Varela, E. Longo, Juan Manuel Andrés Bort, S.K. Rout. JOURNAL OF NANOMATERIALS. Num. Article Number: 681594. pp. 1-2. 2012. Científic.

• Novel SrTi1_xFexO3 nanocubes synthesized by microwave-assisted hydrothermal method

  Luis F. da Silva, Waldir Avansi, Mario L. Moreira, Juan Manuel Andrés Bort, Elson Longo, Valmor R. Mastelaro. CRYSTENGCOMM. Num. 11. Vol. 14 . pp. 4068-4073. 2012. Científic.

• How a quantum chemical topology analysis enables prediction of electron density transfers in chemical reactions. The degenerated cope rearrangement of semibullvalene

  Patricio Andrés González Navarrete, Juan Manuel Andrés Bort, Slawomir Berski. JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Num. 17. Vol. 3 . pp. 2500-2505. 2012. Científic.

• Quantum mechanics insight into the microwave nucleation of SrTiO 3 nanospheres

  Mário L. Moreira, Valeria M. Longo, Waldir Avansi, Mateus M. Ferrer, Juan Manuel Andrés Bort, Valmor R. Mastelaro, José A. Varela, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 46. Vol. 116 . pp. 24792-24808. 2012. Científic.

• SnO2 nanocrystals synthesized by microwave-assisted hydrothermal method: towards a relationship between structural and optical properties

  Paulo G. Mendes, Mario L. Moreira, Sergio M. Tebcherani, Marcelo O. Orlandi, Juan Manuel Andrés Bort, Maximu S. Li, Nora Diaz-Mora, Jose A. Varela, Elson Longo. JOURNAL OF NANOPARTICLE RESEARCH . Num. 3 (14) Article number750. 2012. Científic.

• Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory

  Juan Manuel Andrés Bort, S. Berski, L.R. Domingo, Patricio Andrés González Navarrete. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 7. Vol. 33 . pp. 748-756. 2012. Científic.

• Electronic structure and magnetic properties of FeWO4 nanocrystals synthesized by the microwave-hydrothermal method

  M.A.P. Almeida, L.S. Cavalcante, C. Morilla-Santos, P.N. Lisboa, Armando Beltrán Flors, Juan Manuel Andrés Bort, Lourdes Gracia Edo, E. Longo. MATERIALS CHARACTERIZATION . Vol. 73 . pp. 124-129. 2012. Científic.

• Molecular mechanism of chorismate mutase activity of promiscuos MbtI

  Silvia Ferrer Castillo, Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñon, Juan Bertran. THEORETICAL CHEMISTRY ACCOUNTS . Num. 4. Vol. 128 . pp. 601-607. 2011. Científic.

• A DFT Study of the Reactivity Indexes of Ionic (4 + 2+) Diels-Alder Cycloaddition to Nitrilium and Immonium Ions

  Raquel Castillo Solsona, Juan Manuel Andrés Bort. LETTERS IN ORGANIC CHEMISTRY . Num. 2. Vol. 8 . pp. 104-107. 2011. Científic.

• A Theoretical Study on the Pressure-Induced Phase Transitions in the Inverse Spinel Structure Zn2SnO4

  Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 15. Vol. 115 . pp. 7740-7746. 2011. Científic.

• Presence of excited electronic state in CaWO4 crystals provoked by a tetrahedral distortion: An experimental and theoretical investigation

  Lourdes Gracia Edo, Valéria M. Longo, Laécio S. Cavalcante, Armando Beltrán Flors, Waldir Avansi, Macimo S. Li, Valmor R. Mastelaro, José A. Varela, Elson Longo, Juan Manuel Andrés Bort. JOURNAL OF APPLIED PHYSICS . Num. 4 (110) Article number043501. pp. 1-11. 2011. Científic.

• Olefin Epoxidation by Molybdenum Peroxo Compound: Molecular Mechanism Characterized by the Electron Localization Function and Catastrophe Theory

  Slaxomir Berski, Fabricio R. Sensato, V. Polo, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 4. Vol. 115 . pp. 514-522. 2011. Científic.

• Insight into Copper-Based Catalysts: Microwave-Assisted Morphosynthesis, In Situ Reduction Studies, and Dehydrogenation of Ethanol

  Volanti Diego P, André G. Sato, Marcelo O. Orlandi, Jose M.C. Bueno, Elson Longo, Juan Manuel Andrés Bort. CHEMCATCHEM. Num. 5. Vol. 3 . pp. 839-843. 2011. Científic.

• Dopant Segregation Analysis on Sb:SnO2 Nanocrystals

  Daniel G. Stroppa, Luciano A. Montoro, Armando Beltrán Flors, Tiago G. Conti, Rafael O. da Silva, Juan Manuel Andrés Bort, Edson R. Leite, Antonio J. Ramirez. CHEMISTRY-A EUROPEAN JOURNAL. Num. 41. Vol. 17 . pp. 11515-11519. 2011. Científic.

• Anomalous oriented attachment growth behavior on SnO2 nanocrystals

  D.G. Stroppa, L.A. Montoro, Armando Beltrán Flors, T.G. Conti, R.O. da Silva, Juan Manuel Andrés Bort, E.R. Leite, A.J. Ramirez. CHEMICAL COMMUNICATIONS . Num. 11. Vol. 47 . pp. 3117-3119. 2011. Científic.

• A joint computational and experimental study of a novel dioxomolybdenum(VI) complex bearing chiral N,N-dimethyllactamide ligand

  F.R. Sensato, Q.B. Cass, B.R. Lopes, T. Campos, J. Zukerman, E.R.T. Tiekink, E. Longo, Juan Manuel Andrés Bort. INORGANICA CHIMICA ACTA . Num. 1. Vol. 375 . pp. 41-46. 2011. Científic.

• N, P, and As Ylides and Aza- and Arsa-Wittig Reactions from Topological Analyses of Electron Density

  S. Sanchez Gonzaéz, S. Melchor, J.A. Dobado, B. Silvi, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 29. Vol. 115 . pp. 8316-8326. 2011. Científic.

• Radioluminescence properties of decaoctahedral BaZrO3

  M.L. Moreira, D.P. Volanti, Juan Manuel Andrés Bort, P.J.R. Montes, M.E.G. Valerio, J.A. Varela, E. Longo. SCRIPTA MATERIALIA . Num. 2. Vol. 64 . pp. 118-121. 2011. Científic.

• On the reversed crystal growth of BaZrO3 decaoctahedron: shape evolution and mechanism

  M.L. Moreira, Juan Manuel Andrés Bort, V.R. Mastelaro, J.A. Varela, E. Longo. CRYSTENGCOMM. Num. 19. Vol. 13 . pp. 5818-5824. 2011. Científic.

• Hierarchical Assembly of CaMoO4 Nano-Octahedrons and Their Photoluminescence Properties

  V.M. Longo, L.S. Cavalcante, E.C. Paris, J.C. Sczancoski, P.S. Pizani, M.S. Li, Juan Manuel Andrés Bort, E. Longo, J.A. Varela. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 13. Vol. 115 . pp. 5207-5219. 2011. Científic.

• Photolumiscent Properties of Nanorods and Nanoplates Y(2)O(3):Eu(3+)

  A.P. de Moura, L.H. de Oliveira, E.C. Paris, M.S. Li, Juan Manuel Andrés Bort, J.A. Varela, E. Longo, I.L.V. Rosa. JOURNAL OF FLUORESCENCE . Num. 4. Vol. 21 . pp. 1431-1438. 2011. Científic.

• An improved method for preparation of SrTiO3 nanoparticles

  L.F. da Silva, L.J.Q. Maia, M.I.B. Bernardi, Juan Manuel Andrés Bort, V.R. Mastelaro. MATERIALS CHEMISTRY AND PHYSICS . Num. 1-2. Vol. 125 . pp. 168-173. 2011. Científic.

• Describing the Molecular Mechanism of Organic Reactions by Using Topological Analysis of Electronic Localization Function

  Juan Manuel Andrés Bort, S. Berski, L.R. Domingo, V. Polo, B. Silvi. CURRENT ORGANIC CHEMISTRY . Num. 17. Vol. 15 . pp. 1-10. 2011. Científic.

• Diseño Computacional de Catalizadores Biológicos

  Sergio Martí Forés, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, María Teresa Roca Moliner, Violeta López, E. Silla, I. Tuñon, J. Bertrán. ANALES DE QUÍMICA. Num. 107. Vol. 2 . pp. 144-153. 2011. Científic.

• A Joint Experimental and Theoretical Study on the Nanomorphology of CaWO4 Crystals

  Valéria M. Longo, Lourdes Gracia Edo, Daniel G. Stroppa, Laécio S. Cavalcante, Marcelo Orlandi, Antonio J. Ramirez, Edson R. Leite, Juan Manuel Andrés Bort, Armando Beltrán Flors, Jose A. Varela, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 41. Vol. 115 . pp. 20113-20119. 2011. Científic.

• Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study

  Noelia B. Luque, Elizabeth Santos, Juan Manuel Andrés Bort, Frederik Tielens. LANGMUIR . Num. 23. Vol. 27 . pp. 14514-14521. 2011. Científic.

• Unraveling the Mechanisms of the Selective Oxidation of Methanol to Formaldehyde in Vanadia Supported on Titania Catalyst

  Patricio Andrés González Navarrete, Lourdes Gracia Edo, M. Calatayud, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 13. Vol. 114 . pp. 6039-6046. 2010. Científic.

• A theorical study on the photoluminescence of SrTiO3

  Lourdes Gracia Edo, Juan Manuel Andrés Bort, V. M. Longo, J.A. Varela, E. Longo. CHEMICAL PHYSICS LETTERS . Num. 1-3. Vol. 493 . pp. 141-146. 2010. Científic.

• Density Functional Theory Study of the Oxidation of Methanol to Formaldehyde on a Hydrated Vanadia Cluster

  Patricio Andrés González Navarrete, Lourdes Gracia Edo, M. Calatayud, Juan Manuel Andrés Bort. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 13. Vol. 31 . pp. 2493-2501. 2010. Científic.

• Efficient Microwave-assisted Hydrothermal Synthesis of CuO sea Urchin-like Architectures via a Mesoscale Self-assembly

  Diego P. Volanti, Marcelo O. Orlandi, Juan Manuel Andrés Bort, Elson Longo. CRYSTENGCOMM. Num. 6. Vol. 12 . pp. 1696-1699. 2010. Científic.

• Electronic structure and optical properties of BaMoO4 powders

  J.C. Sczancoski, L.S. Cavalcante, N.L. Marana, R.O. da Silva, R.L. Tranquilin, M.R. Joya, P.S. Pizani, J.A. Varela, J.R. Sambrano, M. Siu Li, E. Longo, Juan Manuel Andrés Bort. CURRENT APPLIED PHYSICS . Num. 2. Vol. 10 . pp. 614-624. 2010. Científic.

• On the Photoluminescence Behavior of Samarium-Doped Strontium Titanate Nanostructures Under UV Light. A Structural and Electronic Understanding

  Valéria Moraes, Maria das Graça, Alexandre Zirpole, Ieda Lúcia Viana, Carlos Oliveira, Juan Manuel Andrés Bort, Elson Longo, José Arana. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 27. Vol. 12 . pp. 7566-7579. 2010. Científic.

• An Efficient Microwave-assisted Hydrothermal Synthesis of BaZrO3 Microcrystals: Growth Mechanism and Photoluminescence Emissions

  Leilana R. Macario, Mario L. Moreira, Juan Manuel Andrés Bort, Elson Longo. CRYSTENGCOMM. Num. 11. Vol. 12 . pp. 3612-3619. 2010. Científic.

• Theoretical QM/MM studies of enzymatic pericyclic reactions

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán. INTERDISCIPLINARY SCIENCES. COMPUTATIONAL LIFE SCIENCES. Num. 1. Vol. 2 . pp. 115-131. 2010. Científic.

• Mechanism and plasticity of Isochorismate Pyruvate Lyase. A Computational Study

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 131. Vol. 44 . pp. 16156-16161. 2009. Científic.

• Unveiling the Chemical and Morphological Features of Sb-SnO2 Nanocrystals by the Combined Use of High-Resolution Transmission Electron Microscopy and ab Initio Surface Energy Calculations

  Daniel G. Stroppa, Luciano A. Montoro, Armando Beltrán Flors, Tiago G. Conti, Rafael O. da Silva, Juan Manuel Andrés Bort, Elson Longo, Edson R. Leite, Antonio J. Ramirez. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 131. Vol. 40 . pp. 14544-14548. 2009. Científic.

• Synthesis of Fine Micro-sized BaZrO3 Powders Based on a Decaoctahedron Shape by the Microwave-Assisted Hydrothermal Method

  Mario L. Moreira, Juan Manuel Andrés Bort, José A. Varela, Elson Longo. CRYSTAL GROWTH & DESIGN . Num. 2. Vol. 9 . pp. 833-839. 2009. Científic.

• Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

  P.B. Coto, D. Roca-Sanjuán, L.Serrano-Andrés, A. Martín-Pendás, Sergio Martí Forés, Juan Manuel Andrés Bort. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Num. 11. Vol. 5 . pp. 3032-3038. 2009. Científic.

• A theoretical study on the thermal ring opening rearrangement of 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one: a case of two state reactivity

  Patricio Andrés González Navarrete, Pedro B. Coto, Victor Polo, Juan Manuel Andrés Bort. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 33. Vol. 11 . pp. 7189-7196. 2009. Científic.

• A theorical study of the mechanism of the base-promoted decomposition of N-chloro,N-methylethanolamine

  Daniel R. Ramos, Raquel Castillo Solsona, Moisés Canle L., M. Victoria García, Juan Manuel Andrés Bort, J. Arturo Santaballa. ORGANIC & BIOMOLECULAR CHEMISTRY . Num. 9. Vol. 7 . pp. 1807-1814. 2009. Científic.

• Photoluminescence in quasi-amorphous Pb0.8X0.2Zr0.53Ti0.47O3 (X = Ca, Sr and Ba) powders: An optical and structural study

  V.M. Longo, M.S. Silva, A.T. Figueiredo, R.W.A. Franco, C. Vila, M. Cilense, J.A. Varela, E. Longo, Juan Manuel Andrés Bort. CHEMICAL PHYSICS LETTERS . Num. 1-3. Vol. 475 . pp. 96-100. 2009. Científic.

• Photoluminescent behavior of SrZrO3/SrTiO3 multilayer thin films

  M. L. Moreira, Juan Manuel Andrés Bort, V.M. Longo, M.S. Li, J.A. Varela, E. Longo. CHEMICAL PHYSICS LETTERS . Num. 4-6. Vol. 473 . pp. 293-298. 2009. Científic.

• Structural and optical properties of CaTiO3 perovskite-based materials obtained by microwave-assisted hydrothermal synthesis: An experimental and theoretical insight

  M.C. Moreira, E.C. Paris, G.S. do Mascimento, V.M. Longo, J.R. Sambrano, V.R. Mastelaro, Maria I.B. Bernardi, Juan Manuel Andrés Bort, J.A. Varela, E. Longo. ACTA MATERIALIA . Num. 17. Vol. 57 . pp. 5174-5185. 2009. Científic.

• Morphology and Blue Photoluminescence Emission of PbMoO4 Processed in Conventional Hydrothermal

  J.C. Sczancoski, M.D. R. Bomio, L.S. Cavalcante, M.R. Joya, P.S. Pizani, J.A. Varela, E. Longo, M. Siu, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 14. Vol. 113 . pp. 5812-5822. 2009. Científic.

• First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO3 and SrTiO3 perovskites

  Valéria M. Longo, Laécio S. Cavalcante, Maria G.S. Costa, Mário Lúcio Moreira, Alberthmeiry T. Figueiredo, Juan Manuel Andrés Bort, José A. Varela, Elson Longo. THEORETICAL CHEMISTRY ACCOUNTS . Num. 5-6. Vol. 124 . pp. 385-394. 2009. Científic.

• Towards understanding of magnetic interactions within a series of tetrathiafulvalene- conjugated- verdazyl diradical cation system: a density funtional theory study

  Victoriano Polo Ortiz, Antonio Alberola Catalan, Juan Manuel Andrés Bort, Jennifer Anthony, Melaine Pilkington. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 6. Vol. 10 . pp. 857-864. 2008. Científic.

• Theoretical study of catalytic efficiency of a Diels-Alderase catalytic antibody: an indirect effect produced during the maturation process

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán. CHEMISTRY-A EUROPEAN JOURNAL. Num. 2. Vol. 14 . pp. 596-602. 2008. Científic.

• Toward an understanding of intermediate and short-range defects in ZnO single crystals. A combined experimental and theoretical study

  R.C. Lima, L.R. Macario, J.W.M. Espinosa, V.M. Longo, R. Erlo, N.L. Narana, J.R. Sambrano, M.L. dos Santos, A.P. Moura, P.S. Pizani, Juan Manuel Andrés Bort, E. Longo, J.A. Varela. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 38. Vol. 112 . pp. 8970-8978. 2008. Científic.

• Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems

  Armando Beltrán Flors, Juan Manuel Andrés Bort, J.R. Sambrano, E. Longo. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 38. Vol. 112 . pp. 8943-8952. 2008. Científic.

• Theoretical study on the reaction mechanism of VO2+ with propyne in gas phase

  Lourdes Gracia Edo, Victoriano Polo Ortiz, Julio R. Sambrano, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 8. Vol. 112 . pp. 1808-1816. 2008. Científic.

• An electron localization function and catastrophe theory anañysis on the molecular mechanism of gas-phase identity SN2 reactions

  Victoriano Polo Ortiz, Patricio Andrés González Navarrete, Bernard Silvi, Juan Manuel Andrés Bort. THEORETICAL CHEMISTRY ACCOUNTS . Num. 4-6. Vol. 120 . pp. 341-349. 2008. Científic.

• Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods

  Pedro B. Coto, Sergio Martí Forés, Mónica Oliva Domínguez, Massimo Olivucci, Manuela Merchán, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 24. Vol. 112 . pp. 7153-7156. 2008. Científic.

• Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology

  Victoriano Polo Ortiz, Juan Manuel Andrés Bort, Slawomir Berski, Luis R. Domingo, Bernard Silvi. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 112. pp. 7128-7136. 2008. Científic.

• Strain behavior of lanthanum modified BiFeO3 thin films prepoared via soft chemical method

  A.Z. Simoes, E.C. Aguilar, A.H.M. González, Juan Manuel Andrés Bort, E. Longo, J.A. Varela. JOURNAL OF APPLIED PHYSICS . Num. 10 (104) Article number104115. 2008. Científic.

• Predicting an improvement of secondary catalytic activity of promiscuos isochorismate pyruvate pyase by computational design

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 10. Vol. 130 . pp. 2894-2895. 2008. Científic.

• Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A

  Sergio De Lazaro, F. Ramos Campos, Edson Rodrigues-Fo, A. Barison, C. Daolio, A.G. Ferreira, Victoriano Polo Ortiz, Elson Longo, Juan Manuel Andrés Bort. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. Special Issue 13. Vol. 108 . pp. 2408-2416. 2008. Científic.

• A DFT study of methanol dissociation on isolated vanadate groups

  Lourdes Gracia Edo, Patricio Andrés González Navarrete, M. Calatayud, Juan Manuel Andrés Bort. CATALYSIS TODAY. Num. 3. Vol. 139 . pp. 214-220. 2008. Científic.

• Computational design of biological catalysts

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán. CHEMICAL SOCIETY REVIEWS . Num. 12. Vol. 37 . pp. 2634-2643. 2008. Científic.

• Proton transport catalysis in intramolecular rearrangements: a density functional theory study

  Paola R. Campodónico, Juan Manuel Andrés Bort, Arie Aizman, Renato Contreras. CHEMICAL PHYSICS LETTERS . Num. 4-6. Vol. 464 . pp. 271-275. 2008. Científic.

• Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid

  Renato Contreras, Marcelo Galván, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Doris Guerra, Arie Aizman. CHEMICAL PHYSICS LETTERS . Num. 1-3. Vol. 457 . pp. 216-221. 2008. Científic.

• A quantum mechanic/molecular mechanic study of the wild type and N155S mutant HIV-1 integrase complexed with diketo acid

  Claudio Nahum, Sergio Martí Forés, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Inaki Tuñón, Estanislao Silla. BIOPHYSICAL JOURNAL. Num. 7. Vol. 94 . pp. 2443-2451. 2008. Científic.

• Intercalation processes and diffusion paths of lithium ions in spinel-type structured Li1+xTi2O4: density functional theory study

  M. Anicete-Santos, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort, J. A. Varela, E. Longo. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 8 (77) Article number085112. pp. 1-11. 2008. Científic.

• Synthesis, Molecular and Electronic Structures of a Series of Mo3CoSe4 Cluster Complexes with Three Different Metal Electron Populations

  Antonio Alberola Catalan, Rosa María Llusar Barelles, Cristian Vicent Barrera, Juan Manuel Andrés Bort, Victoriano Polo Ortiz, Carlos J. Gómez-García. INORGANIC CHEMISTRY . Num. 9. Vol. 47 . pp. 3661-3668. 2008. Científic.

• Computer-Aided rational design of catalytic antibodies: the 1F7 case

  Sergio Martí Forés, Juan Manuel Andrés Bort, E. Silla, Vicente Moliner Ibáñez, I. Tuñon, J. Bertrán. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. Num. 1-2. Vol. 46 . pp. 286-290. 2007. Científic.

• Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

  Cláudio N. Alves, Sergio Martí Forés, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñon, Estanislao Silla. BIOORGANIC & MEDICINAL CHEMISTRY . Num. 11. Vol. 15 . pp. 3818-3824. 2007. Científic.

• A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

  Cláudio N. Alves, Sergio Martí Forés, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñón, Estanislao Silla. CHEMISTRY-A EUROPEAN JOURNAL. Num. 27. Vol. 13 . pp. 7715-7724. 2007. Científic.

• Nucleofugality index in -elimination reactions

  Paola R. Campodónico, Juan Manuel Andrés Bort, Arie Aizman, Renato Contreras. CHEMICAL PHYSICS LETTERS . Num. 1-3. Vol. 439 . pp. 177-182. 2007. Científic.

• Combined theoretical and experimental analysis of the bonding in the heterobimetallic cubane-type Mo3NiS4 and Mo3CuS4 core clusters

  Juan Manuel Andrés Bort, Marta Feliz Rodríguez, Jordi Fraxedas, Victor Hernández, Juan T. López-navarrete, Rosa María Llusar Barelles, Guillaume Sauthier, Fabricio R. Sensato, Bernard Silvi, Carles Bo, Josep M. Campanera. INORGANIC CHEMISTRY . Num. 6. Vol. 46 . pp. 2159-2166. 2007. Científic.

• New insights on the bridge carbon-carbon bond in propellanes: a theoretical study based on the analysis of the electron-localization function

  Victoriano Polo Ortiz, Juan Manuel Andrés Bort, Bernard Silvi. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 5. Vol. 28 . pp. 857-864. 2007. Científic.

• Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory

  Doris Guerra, Juan Manuel Andrés Bort, E. Chamorro, P. Pérez. THEORETICAL CHEMISTRY ACCOUNTS . Num. 2. Vol. 118 . pp. 325-335. 2007. Científic.

• Nucleophilicity index from perturbed electrostatic potentials

  A. Cedillo, R. Contreras, M. Galván, A. Aizman, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 12. Vol. 111 . pp. 2442-2447. 2007. Científic.

• A theoretical study on the electronic structure of Au-XO (0,-1,+1) (X=C, N, and O) complexes: effect of an external electric field

  Frederik Tielens, Lourdes Gracia Edo, Victoriano Polo Ortiz, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 50. Vol. 111 . pp. 13255-13263. 2007. Científic.

• Characterization of the high-pressure structures and phase transformations in SnO2. A density functional theory study

  Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 23. Vol. 111 . pp. 6479-6485. 2007. Científic.

• Prediction of gold zigzag nanotube-like structure based on Au32 units: a quantum chemical study

  Frederik Tielens, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY C. Num. 28. Vol. 111 . pp. 10342-10346. 2007. Científic.

• Contribution of structural order-disorder to the green photoluminescence of PbWO4

  M. Anicete-Santos, E. Orhan, M.A.M.A. de Maurera, L.G.P. Simoes, A.G. Souza, P.S. Pizani, E.R. Leite, J.A. Varela, Juan Manuel Andrés Bort, Armando Beltrán Flors, E. Longo. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 16 (75) Article Number: 16510. pp. 1-11. 2007. Científic.

• Lewis acid and substituent effects on the molecular mechanism for the Nazarov reaction of penta-1,4-dien-3-one and derivatives. A topological analysis based on the combined use of electron localizatio

  Victoriano Polo Ortiz, Juan Manuel Andrés Bort. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Num. 3. Vol. 3 . pp. 816-823. 2007. Científic.

• Better understanding on the ring-cleavage process of cyanocyclopropyl anionic derivatives. A theroetical study based on the analysis of the electron localization function

  Victoriano Polo Ortiz, Luis R. Domingo, Juan Manuel Andrés Bort. JOURNAL OF ORGANIC CHEMISTRY . Num. 2. Vol. 71 . pp. 754-762. 2006. Científic.

• Molecular oxygen adsorption on electropositive nano golds tips

  F. Tielens, Juan Manuel Andrés Bort, T.D.Chau, T.Visart de Bocarmé, N. Kruse, P. Geerlings. CHEMICAL PHYSICS LETTERS . Num. 421. pp. 433-438. 2006. Científic.

• The stereoselective behaviour of the AZ28 antibody catalyzed oxy-cope rearrangement

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 2. Vol. 110 . pp. 726-730. 2006. Científic.

• New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory

  Slawomir Berski, Juan Manuel Andrés Bort, Bernard Silvi, Luis R. Domingo. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 110. pp. 13939-13947. 2006. Científic.

• A DFT study of the Diels-Alder reaction between methyl acrolein derivatives and cyclopentadiene. Understanding the effects of Lewis acids catalysts based on sulfur containing boron heterocycles

  C.N. Alves, A.S. Carneiro, Juan Manuel Andrés Bort, L.R. Domingo. TETRAHEDRON . Num. 23. Vol. 62 . pp. 5502-5509. 2006. Científic.

• Catalysis in glycine N-methyltransferase. Testing electrostatic stabilization and compression hypothesis

  Alejandro Soriano, Raquel Castillo Solsona, Chisto Christov, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. BIOCHEMISTRY. Num. 50. Vol. 45 . pp. 14917-14925. 2006. Científic.

• DFT study on the water-assisted mechanism for the reaction between VO+ and NH3 to yield VNH+ and H2O

  Lourdes Gracia Edo, Juan Manuel Andrés Bort, Armando Beltrán Flors, J.R Sambrano. CHEMICAL PHYSICS LETTERS . Num. 4-6. Vol. 427 . pp. 265-270. 2006. Científic.

• Homofugality: a new reactivity index describing the leaving group ability in homolytic substitution reactions

  Doris Guerra, Raquel Castillo Solsona, Juan Manuel Andrés Bort, P. Fuentealba, A. Aizman, R. Contreras. CHEMICAL PHYSICS LETTERS . Num. 424. pp. 437-442. 2006. Científic.

• Density Functional Theory Study of the Brookite Surfaces and Phase Transitions between Natural Titania Polymorphs

  Armando Beltrán Flors, Lourdes Gracia Edo, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 46. Vol. 110 . pp. 23417-23423. 2006. Científic.

• Density functional study on the Hoffmann elimination of (N-Cl), N-methylethanolamine in gas phase and in aqueous solution

  D.R. Ramos, Raquel Castillo Solsona, M. Canle L., M.V. García, Juan Manuel Andrés Bort, J.A. Santaballa. CHEMICAL PHYSICS LETTERS . Num. 4-6. Vol. 429 . pp. 425-429. 2006. Científic.

• Oxygen adsorption on gold nanofacets and model clusters

  T Visart de Bocarme, T.D Chau, F. Tielens, Juan Manuel Andrés Bort, P Gaspard, R.L.C Wang, H.J. Kreuzer, N. Kruse. JOURNAL OF CHEMICAL PHYSICS . Num. 5 (125) Article Number: 054703. pp. 1-7. 2006. Científic.

• Mechanistic insights into the reaction between VO2+ and propene based in a DFT study

  Lourdes Gracia Edo, J.R. Sambrano, Juan Manuel Andrés Bort, Armando Beltrán Flors. ORGANOMETALLICS . Num. 25. pp. 1643-1653. 2006. Científic.

• Composition dependence of the energy barrier for lithium diffusion in amorphous WO3

  Lourdes Gracia Edo, Jorge García Cañadas, Germán García Belmonte, Armando Beltrán Flors, Juan Manuel Andrés Bort, Juan Bisquert Mascarell. ELECTROCHEMICAL AND SOLID STATE LETTERS . Num. 10. Vol. 8 . 2005. Científic.

• An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including and Contributions

  J.C. Santos, Juan Manuel Andrés Bort, Arie Aizman, Patricio Fuentealba. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Num. 1. Vol. 1 . pp. 83-86. 2005. Científic.

• Exploring two-state reactivity pathways in the cycloaddition reactions of triplet methylene

  Patrica Pérez, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal, Renato Contreras, O. Tapia. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 18. Vol. 109 . pp. 4178-4184. 2005. Científic.

• On the nature of the Transition State in the Catechol O-Methyltransferase. A complementary Study Based on Molecular Dynamics and Potential Energy Surface Explorations

  María Teresa Roca Moliner, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñon, Juan Bertrán. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 30. Vol. 127 . pp. 10648-10655. 2005. Científic.

• A theoretical analysis of the TiO2/Sn doped (110) surface properties

  J.R. Sambrano, G.F. Nóbrega, C.A. Taft, Juan Manuel Andrés Bort, Armando Beltrán Flors. SURFACE SCIENCE . Num. 1-3. Vol. 580 . pp. 71-79. 2005. Científic.

• Towards an insight on the photoluminescence of CaWO4 from a joint experimental and theoretical analysis

  Emmanuelle Orhan, Marcos Anicete-Santos, Maria A. Maurera, Fenelon M. Pontes, Antonio G. Souza, Juan Manuel Andrés Bort, Armando Beltrán Flors, José A. Varela, Paulo S Pizani, Carlton A. Taft, . Elson Longo. JOURNAL OF SOLID STATE CHEMISTRY. Num. 4. Vol. 178 . pp. 1284-1291. 2005. Científic.

• Lithium insertion in the TiO2-Anatase/Titanate Structure; A Periodic DFT Study

  Frédérik Tielens, M. Calatayud, Armando Beltrán Flors, C. Minot, Juan Manuel Andrés Bort. JOURNAL OF ELECTROANALYTICAL CHEMISTRY . Num. 2. Vol. 581 . pp. 216-223. 2005. Científic.

• Theoretical and experimental study of the relation photoluminescence and structural disorder in barium and strontium titanate thin films

  Emmanuelle Orhan, Fenelon M. Pontes, Carlos D. Pinheiro, Elson Longo, Paulo S. Pizani, José A. Varela, Edson R. Leite, Tania M. Boschi, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY . Num. 12. Vol. 25 . pp. 2337-2340. 2005. Científic.

• Room temperature Photoluminescence of BaTiO3: joint experimental and theoretical study

  E. Orhan, J.A. Varela, A. Zenatti, M.F.C. Gurgel, F.M. Pontes, E.R. Leite, E. Longo, P.S. Pizani, Armando Beltrán Flors, Juan Manuel Andrés Bort. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 8 (71) Article Number: 085113. pp. 1-7. 2005. Científic.

• Effect of electron-withdrawing substituents on the electrophilicity of carbonyl carbons

  R. Contreras, Juan Manuel Andrés Bort, L.R. Domingo, Raquel Castillo Solsona, P. Pérez. TETRAHEDRON . Num. 2. Vol. 61 . pp. 417-422. 2005. Científic.

• Lewis Acid Mediated Reaction between 2-cyclohexenone and methyl azide. A DFT study

  Raquel Castillo Solsona, Juan Manuel Andrés Bort, L.R. Domingo. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY . Num. 21. pp. 4705-4709. 2005. Científic.

• A theoretical study on the reaction mechanism for the Bergman cyclization from the perspective of the Electron Localization Function and the Catastrophe Theory

  J.C Santos, Juan Manuel Andrés Bort, Arie Aizman, Patricio Fuentealba, Victoriano Polo Ortiz. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 16. Vol. 109 . pp. 3687-3693. 2005. Científic.

• An electron localization function study of the trimerization of acetylene: Reaction mechanism and development of aromaticity

  Juan C. Santos, Victoriano Polo Ortiz, Juan Manuel Andrés Bort. CHEMICAL PHYSICS LETTERS . Num. 4-6. Vol. 406 . pp. 393-397. 2005. Científic.

• A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1,5-hexadiene and its cyano derivatives

  Victoriano Polo Ortiz, Juan Manuel Andrés Bort. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 14. Vol. 26 . pp. 1427-1437. 2005. Científic.

• Toward an understanding of the catalytic role of hydrogen-bond donor solvents in the hetero-Diels-Alder reaction between acetone and butadiene derivative

  Victoriano Polo Ortiz, L.R. Domingo, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 45. Vol. 109 . pp. 10438-10444. 2005. Científic.

• The nature of the chemical bond in di- and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function

  Juan Manuel Andrés Bort, Slawomir Artur Berski, Marta Feliz Rodríguez, Rosa María Llusar Barelles, Fabricio Sensato, Bernard Silvi. COMPTES RENDUS CHIMIE . Num. 9-10. Vol. 8 . pp. 1400-1412. 2005. Científic.

• Towards a Rational Design of Antibody Catalysts through Computational Chemistry

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. Num. 6. Vol. 44 . pp. 904-909. 2005. Científic.

• Migration of the Subsurface C Impurity in Pd(111)

  Lourdes Gracia Edo, M. Calatayud, Juan Manuel Andrés Bort, C. Minot, M. Salmeron. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 3 (71) Article Number: 033407. pp. 1-4. 2005. Científic.

• DFT Study of Oxygen Adsorption on Modified Nanostructured Gold Pyramids

  Frédérik Tielens, Juan Manuel Andrés Bort, M. Van Brussel, C. Buess-Hermann, P. Geerlings. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 16. Vol. 109 . pp. 7624-7630. 2005. Científic.

• Why do peroximolybdenum complexes chemoselectively oxidize the sulfur center of unsaturated sulfides and sulfoxides? A DFT analysis

  Fabrício R. Sensato, Rogério Custodio, Elson Longo, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY . Num. 11. pp. 2406-2415. 2005. Científic.

• A Joint Experimental and Theoretical Study on the Mechanisms of Methyl-2-Hydroxypropionate and Methyl-2-Hydroxyisobutyrate Decomposition in Gas Phase

  Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Raquel Castillo Solsona, Gabriel Chuchani, Alexandra Rotinov, Rosa M. Domínguez, A. Herize. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 6. Vol. 108 . pp. 996-1007. 2004. Científic.

• DFT Study of the Water-Assisted Tautomerization Process between Hydrateed Oxide, MO (H2O+), and Dihydroxyde, M(OH)2+, Cations (M=V, Nb and Ta)

  J.R. Sambrano, Juan Manuel Andrés Bort, Lourdes Gracia Edo, Vicente Sixto Safont Villarreal, Armando Beltrán Flors. CHEMICAL PHYSICS LETTERS . Num. 1-3. Vol. 384 . pp. 56-62. 2004. Científic.

• A DFT Study of the Reaction between VO2+ and C2H6

  Lourdes Gracia Edo, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal, Armando Beltrán Flors, J.R. Sambrano. ORGANOMETALLICS . Num. 4. Vol. 23 . pp. 730-739. 2004. Científic.

• Understanding the Nature of the Molecular Mechanisms Associated with the Competitive Lewis Acid Catalyzed(4+2) and(4+3)Cycloadditions between Arylidenoxazolone Systems and Cyclopentadiene:DFT Analysis

  Manuel Arnó, M.Teresa Picher, Luis R. Domingo, Juan Manuel Andrés Bort. CHEMISTRY-A EUROPEAN JOURNAL. Num. 19. Vol. 10 . pp. 4742-4749. 2004. Científic.

• Relationship Between Nucleophilicity/Electrophilicity Indexes and Kinetic Parameters for the Reactions of Carbonyl and Thiocarbonyl Compounds with Neutral and Charged Nucleophiles

  Paola Campodonico, Jose G. Santos, Juan Manuel Andrés Bort, Renato Contreras. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY . Num. 4. Vol. 17 . pp. 273-281. 2004. Científic.

• A Comparative Study of Claisen and Cope Rearrangements Catalysed by Chorismate Mutase. An Insight into Enzymatic Efficiency: Transition State Stabilisation or Substrate Preorganization?

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 1. Vol. 126 . pp. 311-319. 2004. Científic.

• Density Functional Theory Calculation of the Electronic Structure of Ba0.5Sr0.5TiO3:Photoluminescent Properties and Structural Disorder

  E. Longo, E. Orhan, F.M. Pontes, C.D. Pinheiro, E.R. Leite, J.A. Varela, P.S. Pizani, T.M. Boschi, F. Lanciotti, Armando Beltrán Flors, Juan Manuel Andrés Bort. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 12 (69) Article Number: 125115. pp. 1-7. 2004. Científic.

• Combined Experimental and Theoretical Study to Understand the Photoluminiscence of Sr1-xTiO3-x

  Emmanuelle Orhan, Fenelon M. Pontes, Fenelon M. Santos, Edson R. Leite, Armando Beltrán Flors, Juan Manuel Andrés Bort, Tania M. Boschi, Paulo S. Pizani, Jose A. Varela, Carlton A. Taft, Elson Longo. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 26. Vol. 108 . pp. 9221-9227. 2004. Científic.

• Toward Understanding the Electron Density Distribution in Magnetic Clusters. Insight from the ELF and AIM Analyses of Ground State Fe4

  Slawomir Berski, Gennady L. Gutsev, Mogus D. Mochena, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 28. Vol. 108 . pp. 6025-6031. 2004. Científic.

• A Theoretical Study on the Gas Phase Reactions of the Anions NbO3-, NbO5- and NbO2(OH)2- with H2O and O2

  J.R. Sambrano, Lourdes Gracia Edo, Juan Manuel Andrés Bort, J.R. Berski, Armando Beltrán Flors. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 49. Vol. 108 . pp. 10850-10860. 2004. Científic.

• Origin of Photoluminiscence in SrTiO3: a Combined Experimental and Theoretical Study of Photoluminiscence Properties of SrTiO3

  Emmanuelle Orhan, Fenelon M. Pontes, Carlos D. Pinheiro, Tania M. Boschi, Edson R. Leite, Paulo S. Pizani, Armando Beltrán Flors, Juan Manuel Andrés Bort, José A. Varela, Elson Longo. JOURNAL OF SOLID STATE CHEMISTRY. Num. 11. Vol. 177 . pp. 3879-3885. 2004. Científic.

• Understanding the Molecular Mechanism of the 1,3-Dipolar Cycloaddition between Fulminic Acid and Acetylene in Terms of the Electron Localization Function and Catastrophe Theory

  Victor Polo, Juan Manuel Andrés Bort, Raquel Castillo Solsona, Slawomir Berski, Bernard Silvi. CHEMISTRY-A EUROPEAN JOURNAL. Num. 20. Vol. 10 . pp. 5165-5172. 2004. Científic.

• Theorical insights in enzyme catalysis

  Sergio Martí Forés, María Teresa Roca Moliner, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tñon, Juan Beltrán. CHEMICAL SOCIETY REVIEWS . Num. 2. Vol. 33 . pp. 98-107. 2004. Científic.

• Sulfide and Sulfoxide Oxidations by Mono and Diperoxo Complexes of Molybdenum. A Density Functional Study

  Fabrício R. Sensato, Rogério Custodio, E. Longo, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort. JOURNAL OF ORGANIC CHEMISTRY . Num. 15. Vol. 68 . pp. 5870-5874. 2003. Científic.

• Thermodynamic Arguments about SnO2 Nanoribbons Growth

  Armando Beltrán Flors, Juan Manuel Andrés Bort, E. Longo, E.R. Leite. APPLIED PHYSICS LETTERS. Num. 4. Vol. 83 . pp. 635-637. 2003. Científic.

• A Theoretical Study on the Molecular Mechanism for the Reaction of VO2+ with C2H4

  Lourdes Gracia Edo, J.R. Sambrano, Vicente Sixto Safont Villarreal, Mònica Calatayud Antonino, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 17. Vol. 107 . pp. 3107-3120. 2003. Científic.

• Preorganization and Reorganization as Related Factors in Enzyme Catalysis. The Chorismate Mutase Case

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñon, Juan Bertrán. CHEMISTRY-A EUROPEAN JOURNAL. Num. 4. Vol. 9 . pp. 984-991. 2003. Científic.

• Conformational Equilibrium of Chorismate. A QM/MM Theoretical Study Combining Statistical Simulations and Geometry Optimisations in gas phase and in aqueous solution

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Num. 1-3. Vol. 632 . pp. 197-206. 2003. Científic.

• Theoretical Modelling of Enzyme Catalytic Power: Analysis of "cratic" and electrostatic factors in Catechol O-Methyl Transferase

  María Teresa Roca Moliner, Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñon, Juan Bertrán, Ian H. Williams. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 25 (125. pp. 7726-7737. 2003. Científic.

• Enhancing Reactivity of Carbonyl Compounds via Hydrogen-bond Formation. A DFT Study of the Hetero Diels-Alder of Unactivated Ketones in Chloroform

  Luis R. Domingo, Juan Manuel Andrés Bort. JOURNAL OF ORGANIC CHEMISTRY . Num. 22. Vol. 68 . pp. 8662-8668. 2003. Científic.

• Electronic, Structural and Photocatalytic Properties of SnxTi1-xO2 Solid Solutions. A Periodic DFT Study

  Fabrício R. Sensato, Rogério Custodio, Elson Longo, Armando Beltrán Flors, Juan Manuel Andrés Bort. CATALYSIS TODAY. Num. 2-4. Vol. 85 . pp. 145-152. 2003. Científic.

• Crystal Growth in Colloidal Nanocrystals Induced by Coalescence at Room Temperature

  E. R. Leite, T.R. Giraldi, F.M. Pontes, E. Longo, Armando Beltrán Flors, Juan Manuel Andrés Bort. APPLIED PHYSICS LETTERS. Num. 8. Vol. 83 . pp. 1566-1568. 2003. Científic.

• Understanding the Mechanism of Base-assisted Decomposition of (N-halo),N-alkylalcolholamines

  Juan Manuel Andrés Bort, X. L. Armesto, Moisés Canle L., M.Victoria García, Daniel R.Ramos, Arturo Santaballa. ORGANIC & BIOMOLECULAR CHEMISTRY . Num. 1. pp. 4323-4328. 2003. Científic.

• A Theoretical Stuy on the Relationship between Nucleophilicity and Solution Phase Ionization Potentials

  R. Contreras, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal, P. Campodonico, J.G. Santos. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 29. Vol. 107 . pp. 5588-5593. 2003. Científic.

• The Joint Use of Catastrophe Theory and the Electron Localization Function to Characterize Molecular Mechanisms. A Density Functional Study of the Diels-Alder Reaction Between Ethylene and 1,3-butadie

  Slawomir Berski, Juan Manuel Andrés Bort, Bernard Silvi, Luis R. Domingo. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 31. Vol. 107 . pp. 6014-6024. 2003. Científic.

• Periodic Study on the Structural and Electronic Properties of Bulk, Oxidized and Reduced Anatase SnO2 (110) and the Interaction with O2

  Fabrício R. Sensato, Rogério Custódio, Mònica Calatayud Antonino, Armando Beltrán Flors, Juan Manuel Andrés Bort, Julio R. Sambrano, Elson Longo. SURFACE SCIENCE . Num. 1-3. Vol. 511 . pp. 408-420. 2002. Científic.

• Stability of MgAl2O4 under High-pressure Conditions

  Armando Beltrán Flors, Lourdes Gracia Edo, Juan Manuel Andrés Bort, R. Franco, J.M. Recio. HIGH PRESSURE RESEARCH . Num. 2. Vol. 22 . pp. 447-450. 2002. Científic.

• An AM1 Theoretical Study on the Effect of Zn2+ Lewis Acid Catalysis on the Mechanism of the Cycloaddition between 3-phenyl-1-(2-pyridyl)-2-propen-1-one and Cyclopentadiene

  C.N. Alves, A.B.F. Da Silva, Sergio Martí Forés, Vicente Moliner Ibáñez, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. TETRAHEDRON . Num. 13. Vol. 58 . pp. 2695-2700. 2002. Científic.

• Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena

  Patricia Pérez, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal, O. Tapia, Renato Contreras. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 21. Vol. 106 . pp. 5353-5357. 2002. Científic.

• Enzyme Catalysis: Transition Structures and Quantum Dynamical Aspects. Modeling Rubisco's Oxygenation and Carboxylation Mechanisms

  O. Tapia, Henk Fidder, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 1. Vol. 88 . pp. 154-166. 2002. Científic.

• Las relaciones universidad-empresa en el sistema valenciano de transferencia de tecnología e innovación

  Juan Manuel Andrés Bort, Agustín Escardino Benlloch, Vicente Orts Ríos. REVISTA VALENCIANA DE ECONOMÍA Y HACIENDA. Num. VOL. II, Nº 5. pp. 65-82. 2002. Científic.

• Quantum-mechanical simulation of MgAl2O4 under High-pressure Conditions

  Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort, R. Franco, J.M. Recio. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 22 (66) Article Number: 224114. pp. 244114-224122. 2002. Científic.

• The Nature of the Au-Rg bond in the (AuRg4)2+ (Rg=Ar, Kr and Xe) molecules

  Slawomir Artur Berski, Zdzislaw Latajka, Juan Manuel Andrés Bort. CHEMICAL PHYSICS LETTERS . Num. 5. Vol. 356 . pp. 483-489. 2002. Científic.

• A Joint Theoretical and Kinetic Investigation on the Fragmentation of (N-halo)-2-Amino Cycloalkanecarboxylates

  Joaquín Jose Queralt Gimeno, Juan Manuel Andrés Bort, Moisés Canle L., J. Hermógenes Cobas, Juan A. Santaballa, Julio R. Sambrano. CHEMICAL PHYSICS . Num. 1-2. Vol. 280 . pp. 1-14. 2002. Científic.

• Topological Analysis of the Bond in Incomplete Cuboidal (Mo3S4) Clusters

  Marta Feliz, Rosa María Llusar Barelles, Juan Manuel Andrés Bort, Slawomir Artur Berski, Bernard Silvi. NEW JOURNAL OF CHEMISTRY. Num. 7. Vol. 26 . pp. 844-850. 2002. Científic.

• A DFT Study of the Molecular Mechanism for the Diels-Alder Reaction between Cyclopentadiene and 3-phenyl-1-(2-pyridyl)-2-propen-1-one. Role of the Zn2+ Lewis Acid Catalyst and Water Solvent

  Luis R. Domingo, Juan Manuel Andrés Bort, Claudio N. Alves. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY . Num. 15. Vol. 2002 . pp. 2557-2564. 2002. Científic.

• An atom-in-molecules and electron-localization-function study of the interaction between O2 and VxOy and VxOy+ (x = 1,2; y = 1-5) clusters

  Mònica Calatayud Antonino, Slawomir Artur Berski, Armando Beltrán Flors, Juan Manuel Andrés Bort. THEORETICAL CHEMISTRY ACCOUNTS . Num. 1. Vol. 108 . pp. 12-20. 2002. Científic.

• The Use of the Generator Coordinate Method for Designing Basis Sets and Its application to Oxo-Diperoxo Molybdenum Complexes

  Fabrício R. Sensato, Rogério Custodio, Quezia B. Cass, Elson Longo, Marcelo Z. Hernandes, Ricardo L. Longo, Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE . Vol. 589 . pp. 251-264. 2002. Científic.

• Quantum Mechanical/Molecular Mechanical Study on the Favorskii Rearrangement in Aqueous Media

  Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 12. Vol. 105 . pp. 2453-2460. 2001. Científic.

• Theoretical Analysis on TiO2 (110)/V Surface

  J.R. Sambrano, J.B.L. Martins, Juan Manuel Andrés Bort, E. Longo. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 85. pp. 44-51. 2001. Científic.

• Quantum-mechanical analysis of the equation of state of anatase-TiO2

  Mònica Calatayud Antonino, P. Moi-Sánchez, Armando Beltrán Flors, A. Martín-Pendás, E. Francisco, Juan Manuel Andrés Bort, J.M. Recio. PHYSICAL REVIEW B. CONDESED MATTER AND MATERIALS PHYSICS. Num. 18 (64) Article number:184113. pp. 1841131-1841139. 2001. Científic.

• Static Simulation of Bulk and Selected Surfaces of Anatase TiO2

  Armando Beltrán Flors, J.R. Sambrano, Mònica Calatayud Antonino, F.R. Sensato, Juan Manuel Andrés Bort. SURFACE SCIENCE . Num. 1-2. Vol. 490 . pp. 116-124. 2001. Científic.

• Theoretical study of ZnO ( ) and Cu/ZnO ( ) Surfaces

  Armando Beltrán Flors, Juan Manuel Andrés Bort, Mònica Calatayud Antonino, J.B.L. Martins. CHEMICAL PHYSICS LETTERS . Num. 4-6. Vol. 338 . pp. 224-230. 2001. Científic.

• Transition State Structures and Intermediates Modeling Carboxylation Reactions Catalyzed by Rubisco. A Quantum Chemical Study of the Role of Magnesium and its Coordination Sphere

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, O. Tapia. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 40. Vol. 105 . pp. 9243-9251. 2001. Científic.

• Electronic mechanistic pattern for C-C bond-breaking from transition structures in Rubisco's chemistry

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, O. Tapia. CHEMICAL PHYSICS LETTERS . Num. 5-6. Vol. 340 . pp. 391-399. 2001. Científic.

• Transition Structures for D-Ribulose-1,5-bisphosphate Carboxylase/Oxygenase-Catalyzed Oxygenation Chemistry: Role of Carbamylated Lysine in a Model Magnesium Coordination Sphere

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, O. Tapia. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 19. Vol. 105 . pp. 4726-4736. 2001. Científic.

• A Combined Experimental and Theoretical Study of the Homogeneous, unimolecular Elimination Kinetics of 3-Chloropivalic Acid in the Gas Phase

  Gabriel Chuchani, Alexandra Rotinov, Juan Manuel Andrés Bort, Luís R. Domingo, Vicente Sixto Safont Villarreal. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 10. Vol. 105 . pp. 1869-1875. 2001. Científic.

• Molecular Structure of the Molybdenum Oxo-Diperoxo Compound MoO(O2)2(OPy)(H2O): A Compuational and X-ray Study

  F.R. Sensato, Q.B. Cass, E.Longo, J. Zuckerman-Schpector, R. Custodio, Juan Manuel Andrés Bort, M.Z. Hernandes, R.L. Longo. INORGANIC CHEMISTRY . Num. 40. pp. 6022-6025. 2001. Científic.

• A B3LYP/6-31G** Study on the Chlorination of Ammonia by Hypochlorous Acid

  Juan Manuel Andrés Bort, M. Canle L., M.V. García., L.F. Rodríguez Vázquez, J.A. Santaballa. CHEMICAL PHYSICS LETTERS . Num. 3-4. Vol. 342 . pp. 405-410. 2001. Científic.

• Topological Analysis of Multiple Metal-Metal Bonds in Dimers of the M2(formamidinate)2 Type with M=Nb, Mo, Tc, Ru, Rh and Pd

  Rosa María Llusar Barelles, María Esther Beltrán Flors, Juan Manuel Andrés Bort, F. Fuster, B. Silvi. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 41. Vol. 105 . pp. 9460-9466. 2001. Científic.

• A Theoretical Study of the Reaction between Cyclopentadiene and Protonated Pyridine Imine Derivatives: A Shift from a Concerted to a Stepwise Molecular Mechanism

  Luís R. Domingo, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. JOURNAL OF ORGANIC CHEMISTRY . Num. 18. Vol. 66 . pp. 6151-6157. 2001. Científic.

• A Hybrid Potential Reaction Path and Free Energy Study of the Chorismate Mutase Reaction

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán, M.J. Field. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 8. Vol. 123 . pp. 1709-1712. 2001. Científic.

• A theoretical study on the structure, energetics and bondings of VOx+ and VOx (x=1-4) systems

  Mònica Calatayud Antonino, B. Silvi, Juan Manuel Andrés Bort, Armando Beltrán Flors. CHEMICAL PHYSICS LETTERS . Num. 6. Vol. 333 . pp. 493-503. 2001. Científic.

• The Hierarchy of Localization Basins: a Tool for the Understanding of Chemical Bonding Exemplified by the Analysis of the VOx and VOx+ (x =1-4) Systems

  Mònica Calatayud Antonino, Juan Manuel Andrés Bort, Armando Beltrán Flors, B. Silvi. THEORETICAL CHEMISTRY ACCOUNTS . Num. 4-5. Vol. 105 . pp. 299-308. 2001. Científic.

• A PM3 Study of the Molecular Mechanism for the Cycloaddition between Cyclopentadiene and Protonated Pyridine-imine Derivatives

  L.R. Domingo, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Vol. 544 . pp. 79-90. 2001. Científic.

• Density Functional Study of the 5-Methylcytosine Tautomers

  J.R. Sambrano, A.R. de Souza, Joaquín Jose Queralt Gimeno, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. CHEMICAL PHYSICS . Num. 3. Vol. 264 . pp. 333-340. 2001. Científic.

• Transition Structure Selectivity in Enzyme Catalysis. A QM/MM Study of Chorismate Mutase

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, E. Tuñón, J. Bertrán. THEORETICAL CHEMISTRY ACCOUNTS . Num. 3. Vol. 105 . pp. 207-212. 2001. Científic.

• Theoretical Analysis of the Energy Levels Induced by Oxygen Vacancies and the Doping Process (Co, Cu and Zn) on SnO2 (110) Surface Models

  F.R. Sensato, O.T. Filho, E. Longo, J.R. Sambrano, Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Vol. 541 . pp. 69-79. 2001. Científic.

• A Systematic Density Functional Theory Study of VxOy+ and VxOy (x=2-4, y=2-10) Systems

  Mònica Calatayud Antonino, Juan Manuel Andrés Bort, Armando Beltrán Flors. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 42. Vol. 105 . pp. 9760-9775. 2001. Científic.

• A Theoretical Study on the Molecular Mechanism for the Normal Reimer-Tiemann Reaction

  Raquel Castillo Solsona, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort. CHEMICAL PHYSICS LETTERS . Num. 1-3. Vol. 318 . pp. 270-275. 2000. Científic.

• A Theoretical Study on Cytosine Tautomers in Aqueous Media by Using Continuum Models

  J.R. Sambrano, A.R. Souza, Joaquín Jose Queralt Gimeno, Juan Manuel Andrés Bort. CHEMICAL PHYSICS LETTERS . Num. 3-5. Vol. 317 . pp. 437-443. 2000. Científic.

• Toward an Understanding of the Selectivity in Domino Reactions. A DFT Study of the Reaction between Acetylenedicarboxylic Acid and 1,3-bis(-2-furyl)propane

  Luis R. Domingo, M. Teresa Picher, Juan Manuel Andrés Bort. JOURNAL OF ORGANIC CHEMISTRY . Num. 65. pp. 3473-3477. 2000. Científic.

• A quantum chemical study of transition structures for enolization and oxygenation steps catalyzed by rubisco. On the role of magnesium and carbamylated Lys-201 in opening oxygen capture channel

  O. Tapia, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort. CHEMICAL PHYSICS LETTERS . Num. 1-2. Vol. 323 . pp. 29-34. 2000. Científic.

• Alternative pathways for the C2-C3 bond cleavage and C2 configuration inversion processes for the Rubisco-catalyzed carboxylation sequence

  Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Juan Manuel Andrés Bort, O. Tapia. CHEMICAL PHYSICS LETTERS . Num. 4-5. Vol. 318 . pp. 361-369. 2000. Científic.

• A QM/MM Study of the Conformational Equilibria in the Chorismate Mutase Active Site. The Role of the Enzymatic Deformation Energy Contribution

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 47. Vol. 104 . pp. 11308-11315. 2000. Científic.

• Topological Analysis of Electron Density in Depleted Homolytic Chemical Bonds

  Rosa María Llusar Barelles, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF COMPUTATIONAL CHEMISTRY . Num. 14. Vol. 20 . pp. 1517-1526. 1999. Científic.

• Theoretical Study on the Molecular Mechanism of the Domino Pathways for the Squarate Ester Sequential Reactions

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Raquel Castillo Solsona, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY . Num. 1. Vol. 12 . pp. 61-68. 1999. Científic.

• Designing a Transition State Analog for the Disfavored Intramolecular Michael Addition of 2-(2-hydroxyethyl)acrylate Esters

  Juan Manuel Andrés Bort. JOURNAL OF ORGANIC CHEMISTRY . Num. 25. Vol. 64 . pp. 9164-9169. 1999. Científic.

• Influence of Reactant Polarity on the course of the Inverse Electron Demand Diels-Alder Reactions. A DFT Study of Regio- and Stereoselectivity, Presence of Lewis Acid Catalyst, and Inclusion of Solven

  L.R. Domingo, M. Arno, Juan Manuel Andrés Bort. JOURNAL OF ORGANIC CHEMISTRY . Num. 16. Vol. 64 . pp. 5867-5875. 1999. Científic.

• A Theoretical Analysis of the Adsorption and Dissociation of CH3OH on Stoichiometric SnO2 (110) Surface

  Mònica Calatayud Antonino, Juan Manuel Andrés Bort, Armando Beltrán Flors. SURFACE SCIENCE . Num. 1-3. Vol. 430 . pp. 213-222. 1999. Científic.

• Structure and Bonding of Chlorine Oxides and Peroxides: ClOx, ClOx- (x=1-4) and Cl2Ox (x=1-8)

  Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 16. Vol. 103 . pp. 3078-3088. 1999. Científic.

• Theoretical Study on the Molecular Mechanism of Domino Cycloadditions between Dimethyl Acetylenedicarboxylate and Naphtaleno and Anthracenofuranophane

  Juan Manuel Andrés Bort, Mónica Oliva Domínguez. JOURNAL OF ORGANIC CHEMISTRY . Num. 9. Vol. 64 . pp. 3026-3033. 1999. Científic.

• Non-local (Pair Site) Reactivity from Second Order Static Density Response Function. Gas and Solution Phase Reactivity of the Acetaldehyde Enolate as Test Case

  Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 10. Vol. 103 . pp. 1367-1375. 1999. Científic.

• Experimental and theoretical study on the piezoelectric behavoir of barium doped PZT

  R.S. Nasar, M. Cerqueira, E. Longo, E.R. Leite, J.A. Varela, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF MATERIALS SCIENCE . Num. 15. Vol. 34 . pp. 3659-3667. 1999. Científic.

• PM3 study of the domino reaction of nitroalkenes with silyl enol ethers

  Luis R. Domingo, M. Teresa Picher, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY . Num. 1. Vol. 12 . pp. 24-30. 1999. Científic.

• A Theoretical Study of the Molecular Mechanism for the Carboxylation Chemistry in Rubisco

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 43. Vol. 103 . pp. 8725-8732. 1999. Científic.

• A Theoretical Study of the Molecular Mechanism for the Oxygenation Chemistry in Rubisco

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 30. Vol. 103 . pp. 6009-6016. 1999. Científic.

• Theoretical Study of the Mechanisms for the Alkoxyacetic Acids Decomposition

  L.R. Domingo, M.T. Picher, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, G. Chuchani. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 20. Vol. 103 . pp. 3935-3943. 1999. Científic.

• A Combined Experimental and Theoretical Study of the Unimolecular Elimination Kinetics of 2-Alkoxypropionic Acids in the Gas Phase

  A. Rotinov, G. Chuchani, Juan Manuel Andrés Bort, L.R. Domingo, Vicente Sixto Safont Villarreal. CHEMICAL PHYSICS . Num. 1-3. Vol. 246 . pp. 1-12. 1999. Científic.

• Transition State Structure Invariance to Model System Size and Calculation Levels. A QM/MM Study of the Carboxylation Step Catalyzed by Rubisco

  Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. THEORETICAL CHEMISTRY ACCOUNTS . Num. 1-3. Vol. 101 . pp. 228-233. 1999. Científic.

• Transition State Structures for Describing the Enzyme Catalyzed Mechanisms of Rubisco

  Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez. THEORETICAL CHEMISTRY ACCOUNTS . Num. 1-3. Vol. 101 . pp. 234-240. 1999. Científic.

• Estudo Ab-Initio da a-Alanina em Meio Aquoso

  Júlio Ricardo Sambrano, Robinson de Souza Aguinaldo, Joaquín Jose Queralt Gimeno, Juan Manuel Andrés Bort, Elson Longo. QUIMICA NOVA . Num. 4. Vol. 22 . pp. 501-505. 1999. Científic.

• Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A Combined Quantum-Mechanical/Molecular Mechanical Characterisation of Transition State Structure for the Hydride Transfer Step

  Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 51. Vol. 121 . pp. 12140-12147. 1999. Científic.

• A Theoretical Study of the Unimolecular Decomposition of N- Chloro-a-Amino Acids in Aqueous Solution

  Joaquín Jose Queralt Gimeno, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort. CHEMICAL PHYSICS . Num. 2-3. Vol. 229 . pp. 125-136. 1998. Científic.

• A PM3 Theoretical Study of the Adsorption and Dissociation on MgO Surfaces

  Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Num. Special Issue. Vol. 426 . pp. 199-205. 1998. Científic.

• Structural Characterization of V-ZrSiO4 solid solutions

  Guillermo Monrós Tomás, María Ángeles Tena Gómez, Armando Beltrán Flors, Juan Bautista Carda Castelló, Juan Manuel Andrés Bort, Purificación Escribano López. INTERNATIONAL CERAMICS JOURNAL. Num. 1. pp. 43-47. 1998. Científic.

• A Theoretical Analysis on Intramolecular Proton Transfer of a-Alanine in Aqueous Medium

  Joaquín Jose Queralt Gimeno, Juan Manuel Andrés Bort. CHEMICAL PHYSICS LETTERS . Num. 1-3. Vol. 294 . pp. 1-8. 1998. Científic.

• Theoretical Study of the Structures and Stabilities of NbxOy and NbxOy+ (x=1, 2, 3; y=2, 3, 4, 5, 7, 8) Clusters

  J.R. Sambrano, Juan Manuel Andrés Bort, Armando Beltrán Flors, F. Sensato, E. Longo. CHEMICAL PHYSICS LETTERS . Num. 5-6. Vol. 287 . pp. 620-626. 1998. Científic.

• Theory of Non-Local (Pair Site) Reactivity from Model Static-Density Response Functions

  R. Contreras, Juan Manuel Andrés Bort, P. Pérez, A. Aizman, O. Tapia. THEORETICAL CHEMISTRY ACCOUNTS . Num. 3. Vol. 99 . pp. 183-191. 1998. Científic.

• Towards an Understanding of Molecular Mechanism of Domino Cycloadditions. Density Functional Study of the Reaction between Hexafluorobut-2-yne and N,N'-Dipyrrolylmethane

  L.R. Domingo, M. Arno, Juan Manuel Andrés Bort. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 7. Vol. 120 . pp. 1617-1618. 1998. Científic.

• Comparative Theoretical Study of Transition Structures, Barrier Heights and Reaction Energies for the Intramolecular Tautomerization in Acetaldehyde/Vinyl Alcohol and Acetaldimine/Vinylamine Systems

  Juan Manuel Andrés Bort, L.R. Domingo, M.T. Picher, Vicente Sixto Safont Villarreal. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 1. Vol. 66 . pp. 9-24. 1998. Científic.

• Towards an Understanding of the Unimolecular Decomposition of the N-Chloro-a-Amino Acids on the Ground and Excited States Surfaces in Aqueous Medium

  Joaquín Jose Queralt Gimeno, Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort. CHEMICAL PHYSICS LETTERS . Num. 5-6. Vol. 283 . pp. 294-300. 1998. Científic.

• A Theoretical Study of the Addition of CH3MgCl to Chiral a-Alkoxy Carbonyl Compounds

  Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez, Mónica Oliva Domínguez, Raquel Castillo Solsona, Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Num. Special Issue. Vol. 426 . pp. 263-275. 1998. Científic.

• A Density Functional Theory Analysis of the Gas and Solution Phase Isomerization Reactions of MCN (M=H, Li, Na) Systems

  R. Contreras, Vicente Sixto Safont Villarreal, P. Pérez, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, O. Tapia. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Num. Special Issue. Vol. 426 . pp. 277-288. 1998. Científic.

• The Tandem Diels-Alder Reaction between Acetylenedicarboxyaldehyde and N,N'-Dipyrrolylmethane. An Ab Initio Study of the Molecular Mechanisms

  Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Num. Special Issue:. Vol. 426 . pp. 257-262. 1998. Científic.

• A PM3 Semiempirical Study of the Molecular Mechanism for the Favorskii Rearrangement of the a-Chlorocyclobutanone

  Raquel Castillo Solsona, Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Num. Special Issue. Vol. 426 . pp. 299-306. 1998. Científic.

• A Theoretical Study on the Decomposition Mechanism of b-propiolactone and b-butyrolactone

  Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, L.R. Domingo. CHEMICAL PHYSICS LETTERS . Num. 2-4. Vol. 288 . pp. 261-269. 1998. Científic.

• Molecular Mechanism for Oxygenation Pathway in Rubisco. Mapping Transition Structures and Intermediates for Model Compounds of Substrate System

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort. CHEMICAL PHYSICS LETTERS . Num. 1-3. Vol. 294 . pp. 87-94. 1998. Científic.

• Theoretical Investigation of the Abnormal Reimer-Tiemann Reactione

  Raquel Castillo Solsona, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY . Num. 8-9. Vol. 11 . pp. 670-677. 1998. Científic.

• Hydrogen Bonding and Dissociation Effects on the Gas Phase Proton Transfer Reactions of Ozone

  R. Contreras, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, P. Pérez, A. Aizman, O. Tapia. THEORETICAL CHEMISTRY ACCOUNTS . Num. 1. Vol. 99 . pp. 60-63. 1998. Científic.

• Ab Initio Study of the CO and H2 Interaction on ZnO Surface Using a Small Cluster Model

  J.B.L Martins, C.A Tafta, E Longo, Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Vol. 398-399 . pp. 457-466. 1997. Científic.

• Ab Initio and Semiempirical MO Studies Using Large Cluster Models of CO and H2 Adsorption and Dissociation on ZnO Surfaces with the Formation of ZnH and OH Species

  J.B Lopes Martins, E. Longo, C.A. Taft, Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. Num. 1-3. Vol. 397 . pp. 147-157. 1997. Científic.

• Theoretical Study of the Gas Phase Decomposition of Glycolic, Lactic and 2-Hydroxyisobutyric Acids

  L.R. Domingo, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 27. Vol. 119 . pp. 6415-6422. 1997. Científic.

• Ab Initio Study of Stereo- and Regioselectivity in the Diels-Alder Reaction between 2-Phenylcyclopentadiene and a-(Methylthio)acrylonitrile

  L.R. Domingo, M.T. Picher, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal. JOURNAL OF ORGANIC CHEMISTRY . Num. 6. Vol. 62 . pp. 1775-1778. 1997. Científic.

• Potential Energy Surface for the Decomposition of Mandelic Acid

  L.R. Domingo, M.T. Picher, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal. CHEMICAL PHYSICS LETTERS . Num. 5-6. Vol. 274 . pp. 422-428. 1997. Científic.

• Piezoelectric Behaviour of PZT Doped with Calcium. A Combined Experimental and Theoretical Study

  M. Cerqueira, R.S. Nasar, E. Longo, J.A. Varela, Armando Beltrán Flors, Rosa María Llusar Barelles, Juan Manuel Andrés Bort. JOURNAL OF MATERIALS SCIENCE . Num. 9. Vol. 32 . pp. 2381-2386. 1997. Científic.

• Understanding the Mechanism of the Addition of Organomagnesium Reagents to 2-hydroxypropanal. An Ab Initio Molecular Orbital Analysis

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Raquel Castillo Solsona, Vicente Moliner Ibáñez. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 5. Vol. 65 . pp. 719-728. 1997. Científic.

• Quantum Theory of Chemical Processes in an Inverted Energy Profile. CH3+ + H2 Reaction Case

  O. Tapia, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 2. Vol. 63 . pp. 373-391. 1997. Científic.

• A Semiempirical Study on the Ring Opening Process for the Cyclopropanone, 2,2-Dimethylcyclopropanone, trans-2,3-Di-tert-Butylcyclopropanone and Spiro(bicyclo[2.2.1]heptane-2.1'-cyclopropan)-2'-one Sys

  Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 5. Vol. 65 . pp. 729-738. 1997. Científic.

• A Theoretical Study of the Favorskii Rearrangement. Calculation of Gas-Phase Reaction Paths and Solvation Effects on the Molecular Mechanism for the Transposition of a-Chlorocyclobutanone

  Vicente Moliner Ibáñez, Raquel Castillo Solsona, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY . Num. 8. Vol. 119 . pp. 1941-1947. 1997. Científic.

• Theoretical Study of the Elimination Kinetics of Carboxylic Acids Derivatives in Gas Phase. Decomposition of the 2-Chloropropionic Acid

  Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 10. Vol. 101 . pp. 1859-1865. 1997. Científic.

• Transition Structures of Carbon Dioxide Fixation, Hydration and C2 Inversion for a Model of Rubisco Catalyzed Reaction

  Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. CHEMICAL PHYSICS LETTERS . Num. 4-6. Vol. 278 . pp. 291-296. 1997. Científic.

• Periodic Hartree-Fock Calculation of the A1g (Tz) and Eg(Tx,Ty) Phonon Modes in Ice VIII

  B. Silvi, Armando Beltrán Flors, Juan Manuel Andrés Bort. JOURNAL OF MOLECULAR STRUCTURE . Vol. 436-437 . pp. 443-449. 1997. Científic.

• An Ab Initio Study of Oxygen Vacancies and Doping Process of Nb and Cr Atoms on TiO2 (110) Surface Models

  J.R. Sambrano, Juan Manuel Andrés Bort, Armando Beltrán Flors, F.R. Sensato, E.R. Leite, F.M.L.G. Stamato, E. Longo. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. 5. Vol. 65 . pp. 625-631. 1997. Científic.

• Garnet crystal structures. An ab initio perturbed ion study

  Armando Beltrán Flors, Juan Manuel Andrés Bort, Juan Antonio Igualada Ortega, Juan Bautista Carda Castelló. JOURNAL OF PHYSICAL CHEMISTRY. Num. 17. Vol. 99. pp. 6493-6501. 1995. Científic.

• V4+ doping into SiO2, ZrO2 and ZrSiO4 structures. An ab initio perturbed ion study

  Juan Manuel Andrés Bort, Armando Beltrán Flors, Juan Bautista Carda Castelló, Guillermo Monrós Tomás. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Num. S27. Vol. 48. pp. 175-186. 1993. Científic.

• True and Apparent Oxygen Permeabilities of Contact Lenses

  V. Compañ, J. Garrido, J.A. Manzanares, Juan Manuel Andrés Bort, Josep Salvador Esteve Romero, María Lidón López Peris. OPTOMETRY AND VISION SCIENCE . Num. 9. Vol. 69. pp. 685-690. 1992. Científic.

Llibres

• Química Teórica y Computacional

  Juan Manuel Andrés Bort, Juan Beltrán. 2000. Edició. Científic. ISBN 8480213124. Castelló. Ed. Universitat Jaume I.

• Química Teórica y Computacional

  Juan Manuel Andrés Bort. 2000. Autoria. Docent. ISBN 8480213124. Castelló. Ed. Universitat Jaume I.

• Una aplicació de la Química Computacional en Bioquímica

  Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal. 1996. Autoria. Docent. ISBN 8480211148. -. Ed. Universitat Jaume I.

• Una aplicació de la Química Computacional en Química Inorgànica

  Juan Manuel Andrés Bort, Armando Beltrán Flors. 1996. Autoria. Docent. ISBN 8480211156. -. Ed. Universitat Jaume I.

Capítols de llibre

• Analysis for the Morphology Prediction of Materials from First Principles Calculations

  Marisa Carvalho, Thiago M. Duarte, Lourdes Gracia Edo, Elson Longo, Juan Manuel Andrés Bort. Crystal Growth: Concepts, Mechanisms and Applications. New York (Estats Units de l'Amèrica del Nord). Ed. Nova Science Publishers. 2017. ISBN 9781536122039. Científic.

• Bridging Structure and Real-Space Topology: Understanding Complex Molecules and Solid-State Materials

  Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal, Lourdes Gracia Edo, Rosa María Llusar Barelles, Elson Longo. Recent Advances in Complex Functional Materials. Cham (Suïssa). Ed. Springer. 2017. ISBN 9783319538976. Científic.

• Quantum Chemical Topology Approach for Dissecting Chemical Structure and Reactivity

  Juan Manuel Andrés Bort, Lourdes Gracia Edo, P. Gonzalez, Vicente Sixto Safont Villarreal. Applications of Topological Methods in Molecular Chemistry. Switzerland (Suïssa). Ed. Springer. 2016. ISBN 9783319290201. Científic.

• Chemical Bonding under Pressure

  Roberto A. Boto, Marqués. M., Armando Beltrán Flors, Lourdes Gracia Edo, Juan Manuel Andrés Bort, V. Riffet, J. Contreras Garcia. An Introduction to High-Pressure Science and Technology. (840) (Estats Units de l'Amèrica del Nord). Ed. CRC Press. 2015. ISBN 9781498736220. Científic.

• Hybrid Schemes Based on Quantum Mechanics/Molecular Mechanics Simulations: Goals to Success, Problems and Perspectives

  Silvia Ferrer Castillo, José Javier Ruiz Pernia, Sergio Martí Forés, Vicente Moliner Ibáñez, Iñaki Tuñón, Juan Bertran, Juan Manuel Andrés Bort. Advances in Protein Chemistry and Structural Biology. Computational Chemistry Methods in Structural Biology (Volume 85). Ed. Elsevier; Academic Press. 2011. ISBN 9780123864857. Científic.

• A Fresh Look at the Structural, Ferroelectric and Photoluminescent Properties in Perovskites

  Juan Manuel Andrés Bort, V. Longo, L. Cavalcante, M.L. Moreira, J. Varela, E. Longo. Photoluminescence: Applications, Types and Efficacy. Hauppsuge, N.Y. (Estats Units de l'Amèrica del Nord). Ed. Nova Science Publishers. 2011. ISBN 9781619424265. Científic.

• Modelización del enlace químico y la reactividad química

  Julia Contreras, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. Materia a Alta Presión.Fundamentos y Aplicaciones. Univ.Oviedo i Univ. Cantabria. Ed. Universidad de Oviedo; Universidad de Cantabria. 2011. ISBN 9788486116361. Científic.

• An Overview on the Photoluminiscence Emission in ZaO Single Crystal. A Joint Experimental and Theoretical Analysis

  Renata C. Lima, Juan Manuel Andrés Bort, Julio R. Sambrano, Valeria M. Longo, Leilane R. Macário, Jose W. M. Espinosa, Paulo S. Pizani, Jose A. Varela, Elson Longo. Photoluminescence: Applications, Types and Efficacy. Hauppsuge, N.Y. (Estats Units de l'Amèrica del Nord). Ed. Nova Science Publishers. 2011. ISBN 9781619424265. Científic.

• Chapter 1. General and Theoretical Aspects of the metal enolates

  Luis R. Domingo, Juan Manuel Andrés Bort. The Chemistry of Metal Enolates. Part 1 (ed. Zabicky, J.). Chichester, West Sussex. Ed. John Wiley & Sons. 2009. ISBN 9780470061688. Científic.

• Improving catalytic antibodies by means of computational techniques

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Estanislao Silla, Iñaki Tuñón, Juan Bertrán. Modelling Molecular Structure and Reactivity in Biological Systems. Ed. Royal Society of Chemistry (RSC). 2006. ISBN 9780854046683. Científic.

• Generalized diabatic study of ethylene "isomerism"

  O. Tapia, Victoriano Polo Ortiz, Juan Manuel Andrés Bort. Recent Advances in the Theory of Chemical and Physical Systems (Proceedings of the 9th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX)). Dordrecht, Holanda. Ed. Springer. 2006. ISBN 1402045271. Científic.

• Hybrid QM/MM Studies on Chemical Reactivity

  Raquel Castillo Solsona, Mónica Oliva Domínguez, Sergio Martí Forés, Vicente Moliner Ibáñez, I. Tuñón, Juan Manuel Andrés Bort. Recent Research Developments in Quantum Chemistry, Vol 3. India. Ed. Transworld Research Network. 2002. ISBN 817895043X. Científic.

• Modelización Molecular

  J. Frau, E. Sánchez Marcos, Juan Manuel Andrés Bort. Química Teórica y Computacional. Castelló. Ed. Universitat Jaume I. 2000. ISBN 8480213124. Científic.

• Theory of Solvent Effects and the Description of Chemical Reactions. Proton and Hydride Transfer Processes

  Tapia, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. Theoretical Treatments of Hydrogen Bonding. Estados Unidos. Ed. John Wiley & Sons. 1997. ISBN 9780471973959. Científic.

Direció de tesis

• Doping and phase transitions processes on semiconductors and vibrational properties in complex glasses: A theoretical and experimental investigation

  Juan Manuel Andrés Bort, Lourdes Gracia Edo. Universitat Jaume I (Espanya). Oliveira Gomes, Eduardo de. Num. Excel·lent Cum Laude. 22-12-2021.

• Desenvolvimento de Novas Tecnologías Baseadas em Materiais Biocidas

  Juan Manuel Andrés Bort, Eva María Guillamón Torres. Universitat Jaume I (Espanya). De Assis , Marcelo. Num. Excel·lent. 13-08-2021.

• INVESTIGAÇÃO TEÓRICO-EXPERIMENTAL DO EFEITO DA DOPAGEM NAS PROPRIEDADES ESTRUTURAIS E ELETRÔNICAS DO ÓXIDO DE ÍNDIO

  Juan Manuel Andrés Bort, Lourdes Gracia Edo. Universitat Jaume I (Espanya). Custódio Silva Lemos, Samantha. Num. Excel·lent Cum Laude. 29-01-2021.

• Investigação Teórica de Materiais Multiferróicos

  Sergio Ricardo de Lázaro, Juan Manuel Andrés Bort. Universidade Estadual de Ponta Grossa (Brasil). Pontes Ribeiro, Renan Augusto. Num. Aprobado . 26-02-2019.

• Morfología y Propiedades Estucturales de Óxidos Metálicos Complejos: Un enfoque teórico y experimental

  Juan Manuel Andrés Bort, Lourdes Gracia Edo, Elson Longo Da Silva. Universitat Jaume I (Espanya). Carvalho de Oliveira, Marisa. Num. Excel·lent Cum Laude. 18-07-2018.

• Estudio teórico del mecanismo de acción de los inhibidores de la acetilcolinesterasa

  Juan Manuel Andrés Bort, Mónica Oliva Domínguez. Universitat Jaume I (Espanya). Moreno Nascimento, Érica Cristina. Num. Excel·lent Cum Laude. 25-07-2017.

• Nanoestructuras hierárquicas de ZnS: Fotoluminescência e Fotocatálise

  Elson Longo, Juan Manuel Andrés Bort. Universidade Estadual Paulista (076) (Espanya). La Porta, Felipe de Almeida. Num. Aprovado. 27-06-2014.

• Estudio teórico de procesos químicos de "Two State Reactivity"

  Juan Manuel Andrés Bort, Mònica Calatayud Antonino. Universitat Jaume I (Espanya). González Navarrete, Patricio Andrés. Num. Excel·lent Cum Laude. 12-04-2011.

• Estudios teóricos sobre la estructura reactividad química de complejos de molibdeno. Importancia del cruzamiento entre estadños electrónicos

  Juan Manuel Andrés Bort, Victoriano Polo Ortiz. Universitat Jaume I (Espanya). Vélez Ortiz, Ederley. Num. Excel·lent Cum Laude. 19-07-2010.

• Aplicación de la química cuántica al estado sólido. Estructura de óxidos metálicos y reactividad química.

  Armando Beltrán Flors, Juan Manuel Andrés Bort. Universitat Jaume I (Espanya). Gracia Edo, Lourdes. Num. Excel·lent Cum Laude. 23-06-2005.

• Estudi teòric de clusters i superfícies d'òxids metàl·lics

  Juan Manuel Andrés Bort. Universitat Jaume I (Espanya). Calatayud Antonino, Mònica. Num. Excel·lent Cum Laude. 27-06-2001.

• ESTUDIO TEORICO DE LA DESCOMPOSICION DE U-LL-X-AMINOACIDOS. EFECTO DE LOS SUSTITUYENTES Y DEL MEDIO (09-05-96).

  Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal. Universitat Jaume I (Espanya). Queralt Gimeno, Joaquín Jose. Num. Apte Cum Laude. 19-07-1996.

• ESTUDIO AIPI DE ESTRUCTURAS PURAS Y DOPADAS DE GRANATE, ESPINELA Y RUTILO. (29/11/95)

  Juan Manuel Andrés Bort, Armando Beltrán Flors. Universitat Jaume I (Espanya). Igualada Ortega, Juan Antonio. Num. Apte Cum Laude. 23-02-1996.

• ESTUDIO TEORICO DE LOS MECANISMOS MOLECULARES DE LAS REACCIONES QUIMICAS CATALIZADORAS

  Juan Manuel Andrés Bort. Universitat Jaume I (Espanya). Safont Villarreal, Vicente Sixto. Num. Apte Cum Laude. 03-06-1994.

• ESTUDIOS TEORICOS DE LA FIJACION DEL CO2 SOBRE LA VIT:H UTILIZANDO DIFERENTES MODELOS DE CENTRO A.

  Juan Manuel Andrés Bort. Universitat Jaume I (Espanya). Moliner Ibáñez, Vicente. Num. Apte Cum Laude. 10-12-1993.

• ESTUDIOS TEORICOS DE ESTRUCTURAS IONICAS. REPRESENTACION CLASICA Y CUANTICA.

  Juan Manuel Andrés Bort. Universitat Jaume I (Espanya). Beltrán Flors, Armando. Num. Apte Cum Laude. 25-06-1993.

Patents UJI

• COMPÓSITOS DE POLIPROPILENO COM SEMICONDUTORES A BASE DE PRATA (AG2WO4, AG2MOO4, AG3PO4 E AG2CRO4) COM ALTA ATIVIDADE BIOCIDA

  BR1020210212632. 02-09-2021. Espanya. 2021.

• COMPUESTOS BASADOS EN IONES PLATA Y NANOPARTÍCULAS DE PLATA CON ALTA ATIVIDAD ANTIMICROBIANA Y MÉTODOS PARA SUS OBTENCIONES

  BR1020190154730. 17-05-2019. Espanya. 2019.

Ponències a congressos

• Theoretical study of the surface structure, morphology, and photocatalytic activity of Ag2O

  Marisa Carvalho de Oliveira, Renan Riveiro, Sergio Ricardo De Lázaro, Juan Manuel Andrés Bort, Longo Elson. 21 Sympósio Brasileiro de Químic Teórica (SBQT). (Brasil). 08-11-2021. Científic. 2021.

• Inorganic semiconductors as advanced catalysts and more

  Juan Manuel Andrés Bort. I Workshop do Grupo de Materiais Inorgânicos do Triângulo. Uberlândia (Brasil). 16-09-2021. Científic. 2021.

• Semiconductores inorgánicos como catalizadores avanzados

  Juan Manuel Andrés Bort. 21º Congresso Brasileiro de Catálise (CBCat). (Online) (Brasil). 13-09-2021. Científic. 2021.

• Theoretical Assessment of Photoexcitation and Electron Beam Irradiation Effects on Ag3PO4 Photocatalytic Properties

  Felipe L. Gonzalez, Elson Longo, Juan Manuel Andrés Bort, Miguel San Miguel. XVIII Brazilian MRS Meeting . Balneário Camboriú (Brasil). 22-09-2019. Científic. 2019.

• Phase transiction of cubic BaSnO3 under pressure

  Thiago Marinho Duarte, Iêda Maria Garcia dos Santos, Elson Longo, Juan Manuel Andrés Bort, Anderson Reis Albuquerque, Lourdes Gracia Edo, Julio Ricardo Sambrano. XVIII Brazil MRS Meeting . Balneário Camboriú (Brasil). 22-09-2019. Científic. 2019.

• Synthesis and characterization of Bi and In nanostructures on NaBiO3/InP composite by femtosecond laser irradiation

  Thales Rafael Machado, Vinicius Teodoro, Marcelo de Assis, Verónica Puerto Belda, María Gladis Mínguez Vega, Héctor Beltrán Mir, Juan Manuel Andrés Bort, Eloísa Cordoncillo Cordoncillo, Elson Longo. XVIII Brazil MRS Meeting . Balneário Camboriú (Brasil). 22-09-2019. Científic. 2019.

• Comparative study of high pressure and doping induced In2O3 phase transition

  Samantha Custódio Silva Lemos, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Renata Cristina de Lina. XVIII Brazil MRS Meeting . Balneário Camboriú (Brasil). 22-09-2019. Científic. 2019.

• DFT study about the role of oxygen vacancies on the mulitferroic properties of ATiO3 (A = Mn, Fe, Ni)

  Renan Augusto Pontes Ribeiro, Marisa Carvalho, Juan Manuel Andrés Bort, Mauricio Roberto Delmonte Bomio, Sergio Ricardo de Lazaro. XVIII Brazil MRS Meeting . Balneário Camboriú (Brasil). 22-09-2019. Científic. 2019.

• Morphology evolution of α-Ag2WO4 and their photoluminescence emissions and antibacterial activities

  Leticia O. Laier, Marcelo de Assis, Amanda Fernandes, Camila Cristina de Foggi, Elson Longo, Juan Manuel Andrés Bort. XVIII Brazilian MRS Meeting . Balneário Camboriú (Brasil). 22-09-2019. Científic. 2019.

• Theoretical Studies on Diffusion of Silver Atoms in β-Ag2WO4 by in Situ Electron Beam irradiation

  André Rodrigues, Edison Zararias, Juan Manuel Andrés Bort, Elson Longo, Miguel San Miguel. XVIII Brazilian MRS Meeting . Balneário Camboriú (Brasil). 22-09-2019. Científic. 2019.

• Theoretical studies of the structural, electronic and morphologic properties of the NaNbO3 perovskites

  Heitor Secco Seleghini, Douglas Henrique Pereira, Elson Longo, Juan Manuel Andrés Bort, Miguel Angel San Miguel. XVIII Brazil MRS Meeting . Balneário Camboriú (Brasil). 22-09-2019. Científic. 2019.

• Ag2WO4 polymorphs with enhanced photocatalytic performance

  Roman Alvarez Roca, Pablo Santana Lemos, Amanda Fernandes, Juan Manuel Andrés Bort, Elson Longo. XVIII Brazilian MRS Meeting . Balneário Camboriú (Brasil). 22-09-2019. Científic. 2019.

• CaZrO3:Eu3+: Energy, electronic, morphological, geometrical and photoluminescence properties: A synergy between experimental and first principles calculations

  Marisa Carvalho, Renan Augusto Pontes, Lourdes Gracia Edo, Sergio Ricardo de Lazaro, Juan Manuel Andrés Bort, Elson Longo, Mauricio R. Delmonte Bomio. XVIII Brazilian MRS Meeting . Balneário Camboriú (Brasil). 22-09-2019. Científic. 2019.

• DFT calculations approach for PbMoO4 and Pb1-2XCaXSrXMoO4 (x=0.1,0.2,0.3,0.4 and 0.5) solid solutions

  Eduardo De Oliveira Gomes, Lourdes Gracia Edo, Fabiana V. Mota, Mauricio R. D. Bomio, Juan Manuel Andrés Bort. 13th Users' Conference. Zaragoza (Espanya). 18-09-2019. Científic. 2019.

• Feature Engineering for Innovation and Advances in Functional Materials: Does Morphology Matters?

  Juan Manuel Andrés Bort. I Simpósio de Pesquisa e Inovação em Materiais Functionais. Universidad Federal de São Carlos -UFSCar (Brasil). 23-05-2019. Científic. 2019.

• Deciphering the reduction of nitrobencene catalyzed by a cubane-type Mo3S4 cluster: mechanistic insights

  Juan Manuel Andrés Bort, Iván Sorribes Terrés, Vicente Sixto Safont Villarreal, Rosa María Llusar Barelles, M.R. Rhyzhikov. VII Encuentro sobre Nanociencia y Nanotecnologia de Investigadores Andaluces (NANOUCO VII). Córdoba (Espanya). 21-01-2019. Científic. 2019.

• Finding new nanocatalysts for the synthesis of fine chemicals

  Iván Sorribes Terrés, Juan Manuel Andrés Bort, Avelino Corma. VII Encuentro sobre Nanociencia y Nanotecnologia de Investigadores Andaluces (NANOUCO VII). Córdoba (Espanya). 21-01-2019. Científic. 2019.

• Improvement of In2O3 catalytic hidrogenation by palladium doping

  Juan Manuel Andrés Bort, Iván Sorribes Terrés, Samantha Custódio Silva Lemos, Renata Cristina de Lima. VII Encuentro sobre Nanociencia y Nanotecnologia de Investigadores Andaluces (NANOUCO VII). Córdoba (Espanya). 21-01-2019. Científic. 2019.

• Modulation by modelling of the morphology of (nano) micromaterials

  Amanda F. Gouveia, Elson Longo, Juan Manuel Andrés Bort. Nano-Micro Conference 2018. Jeju (Corea, República de Corea del Sur). 17-12-2018. Científic. 2018.

• Estudios teóricos de la reducción de nitrobenceno a anilina catalizada por clústeres Mo3S4 con ligandos difosfina y diamina

  Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Rosa María Llusar Barelles, Eva María Guillamón Torres, Juan Manuel Andrés Bort, Elena Pedrajas Gual, M.G. Basallote, A.G. Algarra. Workshop H2BioCatO2 2018. Castellón (Espanya). 25-10-2018. Científic. 2018.

• Hidrogenación catalítica de alquinos en presencia de clústeres Mo3S4: ménage à trois de azufres

  Eva María Guillamón Torres, A. G. Algarra, Juan Manuel Andrés Bort, M.J. Fernández-Trujillo, Elena Pedrajas Gual, J.A. Pino Chamorro, Rosa María Llusar Barelles, M.G. Basallote. Workshop H2BioCatO2 2018. Castellón (Espanya). 25-10-2018. Científic. 2018.

• Morphology Change of α-AgVO3 and Influences on the Antibacterial Activity: A Theoretical and Experimental Insights

  Regiane Cristina Oliveira, Camila Cristina de Foggi, Mayara Mondego Teixeira, Juan Manuel Andrés Bort, Lourdes Gracia Edo, Elson Longo. XVII Brazilian MRS Meeting. Natal (Brasil). 16-09-2018. Científic. 2018.

• Origami/Kirigami during the Morphology Mapping of Synthetized (Nano)crystals

  Juan Manuel Andrés Bort. XVII Brazilian MRS Meeting. Natal (Brasil). 16-09-2018. Científic. 2018.

• Photocatalytic activity mediated by oxygen vacancies in bismuth oxyhalides surfaces upon electron beam irradiation

  Felipe Lipsky, Juan Manuel Andrés Bort, Elson Longo, Edison Z. da Silva, Miguel A. San Miguel. XVII Brazilian MRS Meeting. Natal (Brasil). 16-09-2018. Científic. 2018.

• Theoretical study of the bulk of BaSnO3 under high pressures

  Thiago Marinho Duarte, Ieda Maria Garcia Santos, Elson Longo, Juan Manuel Andrés Bort, Armando Beltrán Flors, Anderson Reis Albuquerque, Julio Ricardo Sambrano. XVII Brazilian MRS Meeting. Natal (Brasil). 16-09-2018. Científic. 2018.

• Three-center sulfur mechanism of the catalytic semihydrogenation of alkynes using a Mo3S4 cluster

  Eva María Guillamón Torres, Andrés G. Algarra, Juan Manuel Andrés Bort, M.Jesús Fernández Trujillo, Elena Pedrajas Gual, José Ángel Pino Chamorro, Rosa María Llusar Barelles, Manuel G. Basallote. 6th International Workshop on Transition Metal Clusters (IWTMC 2018). Túbingen (Alemanya). 05-09-2018. Científic. 2018.

• 1,3-dipolar cycloadditions between cyclic nitrones and ethyl acrylate. A bonding evolution theory study

  Mónica Oliva Domínguez, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal. 2nd European Symposium on Chemical Bonding (ESCB2). Oviedo (Espanya). 03-09-2018. Científic. 2018.

• Back to curly arrows notation: understanding chemical reactivity from the bonding evolution theory

  Juan Manuel Andrés Bort, Patricio Andrés González Navarrete, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Bernard Silvi. 2nd European Symposium on Chemical Bonding (ESCB2). Oviedo (Espanya). 03-09-2018. Científic. 2018.

• Cuboidal Mo3S4 Clusters as Molecular Analogs of MoS2 for the Catalytic Hydrogenation of Organic Substrates

  Rosa María Llusar Barelles, Juan Manuel Andrés Bort, Eva María Guillamón Torres, Mónica Oliva Domínguez, Elena Pedrajas Gual, Vicente Sixto Safont Villarreal, A. G. Algarra, M.G. Basallote, M. J. Fernández Trujillo, J. A. Pino Chamorro. 43rd International Conference on Coordination Chemistry (ICCC 2018). Sendai (Japó). 30-07-2018. Científic. 2018.

• Deciphering the reduction of nitrobencene catalyzed by a cubane-type Mo3S4 cluster: Mechanistic insights

  Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Rosa María Llusar Barelles, Mónica Oliva Domínguez, Iván Sorribes Terrés, M.R. Rhyzhikov. European Colloquium on Inorganic Reaction Mecanisms (ECIRM 2018). Barcelona (Espanya). 08-07-2018. Científic. 2018.

• Mechanistic studies on the alkyne semihydrogenation catalyzed by Mo3S4 clusters - A three-center sulfur mechanism

  Andrés G. Algarra, Eva María Guillamón Torres, Juan Manuel Andrés Bort, M. Jesús Fernández Trujillo, Elena Pedrajas Gual, José Angel Pino Chamorro, Rosa María Llusar Barelles, Manuel G. Basallote. European Colloquium on Inorganic Reaction Mecanisms (ECIRM 2018). Barcelona (Espanya). 08-07-2018. Científic. 2018.

• Unprecedented sulfur centered mechanism of the catalytic hydrogenation of nitroarenes using Mo3S4clusters

  Rosa María Llusar Barelles, Juan Manuel Andrés Bort, Eva María Guillamón Torres, Mónica Oliva Domínguez, Elena Pedrajas Gual, Vicente Sixto Safont Villarreal, A.G. Algarra, M.G. Basallote. ECIRM2018. European Colloquium on Inorganic Reaction Mecanisms 2018. Barcelona (Espanya). 08-07-2018. Científic. 2018.

• Experimental study on the alkyne semihydrogenation catalyzed by Mo3S4 clusters: looking for intermediates

  Eva María Guillamón Torres, Andrés G. Algarra, Juan Manuel Andrés Bort, Maria Jesús Fernández Trujillo, Elena Pedrajas Gual, José Angel Pino Chamorro, Rosa María Llusar Barelles, Manuel G. Basallote. European Colloquium on Inorganic Reaction Mecanisms (ECIRM 2018). Barcelona (Espanya). 08-07-2018. Científic. 2018.

• Relación entre la respuesta fotoluminiscente y la morfología de hidroxiapatitas

  Thales Rafael Machado, J.C. Sczancoski, M.S. Li, E. Leite, Juan Manuel Andrés Bort, ELSON LONGO DA SILVA, Héctor Beltrán Mir, Eloísa Cordoncillo Cordoncillo. XVIII Reunión Bienal del Grupo Especializado de Química Inorgánica y XII Reunión Bienal del Grupo Especializado de Química del Estado Sólido (QIES 2018). Tenerife (Espanya). 17-06-2018. Científic. 2018.

• Femtosecond laser induced growth of Silver and Bismuth nanoparticles

  Thales Rafael Machado, Nadia Guerra Macedo, Marcelo De Assis, Carlos Doñate Buendía, María Gladis Mínguez Vega, Mayara Mondego, Camila C. de Foggi, Carlos Vergani, Héctor Beltrán Mir, Juan Manuel Andrés Bort, Eloísa Cordoncillo Cordoncillo, Elson Longo. XVII Brazilian MRS Meeting. Natal (Brasil). 16-06-2018. Científic. 2018.

• Antifungal properties of silver tungstate (Ag2WO4) irradiated by electron and femtosecond laser

  E. Longo, C.C. De Foggi, Marcelo De Assis, A. Kubo, P.A. Barbugli, C.E. Vergani, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, María Gladis Mínguez Vega, Eloísa Cordoncillo Cordoncillo, Héctor Beltrán Mir, R. Torres Mendieta. V International Conference on Antimicrobial Research (ICAR 2018). Torremolinos (Espanya). 24-05-2018. Científic. 2018.

• Antibacterial activity of a-Ag2-2xMxWO4 (M=Cu2+) Solid Solutions Obtained by Coprecipitation Method

  E. Longo, C.C. De Foggi, Paula Fabiana Dos Santos Pereira Lima, Marcelo De Assis, C.E. Vergani, Juan Manuel Andrés Bort. V International Conference on Antimicrobial Research (ICAR 2018). Torremolinos (Espanya). 24-05-2018. Científic. 2018.

• Coating of titanium surface Ag2WO4 inhibits methicillin-resistant Staphylococcus aureus adhesion

  Juan Manuel Andrés Bort, C.C. De Foggi, Marcelo De Assis, A. Kubo, L.C.L. Santana, C.E. Vergani, A.C. Catto, Elson Longo. V International Conference on Antimicrobial Research (ICAR 2018). Torremolinos (Espanya). 24-05-2018. Científic. 2018.

• Ag-Bi nanoalloys: Synthesis by femtosecond laser irradiation and antibacterial activity against MRSA and MSSA

  Juan Manuel Andrés Bort, C.C. Foggi, T.R. Machado, Marcelo De Assis, Mónica Oliva Domínguez, María Gladis Mínguez Vega, Eloísa Cordoncillo Cordoncillo, Héctor Beltrán Mir, C. Doñate Buendia, N.G. Macedo, M.M. Teixeira, Elson Longo. V International Conference on Antimicrobial Research (ICAR 2018). Torremolinos (Espanya). 24-05-2018. Científic. 2018.

• A promising pathway to make in situ groth of Bi nanoparticles: Electron/laser irradiation on NaBiO3 semiconductor

  Marcelo De Assis, Marisa Carvalho de Oliveira, Eloísa Cordoncillo Cordoncillo, Rafael Omar Torres Mendieta, Héctor Beltrán Mir, María Gladis Mínguez Vega, Lourdes Gracia Edo, Edson Roberto Leite, Juan Manuel Andrés Bort, Elson Longo Da Silva. XVI Brazilian MRS Meeting. Gramado (Brasil). 10-09-2017. Científic. 2017.

• Effect of Heat Treatmenrs on the Structural and Photoluminescence Properties of Hydroxyapatite Nanorods

  Thales Rafael Machado, Julio Cesar Sczancoski, Héctor Beltrán Mir, Içamira Costa Nogueira, Maximo Siu Li, Juan Manuel Andrés Bort, Eloísa Cordoncillo Cordoncillo, Elson Longo. XVI Brazil MRS Meeting. Gramado (Brasil). 10-09-2017. Científic. 2017.

• Novel formation of Ag nanoparicles on a-Ag2WO4 by femtosecond laser irradiation

  Marcelo De Assis, Eloísa Cordoncillo Cordoncillo, Rafael Omar Torres Mendieta, Héctor Beltrán Mir, María Gladis Mínguez Vega, Regiane Cristina De Oliveira, Edson Roberto Leite, Juan Manuel Andrés Bort, Elson Longo Da Silva. XVI Brazilian MRS Meeting. Gramado (Brasil). 10-09-2017. Científic. 2017.

• Curly Arrows, Electron Flow and Reaction Mechanisms from the Perspective of the Bonding Evolution Theory

  Patricio Andrés González Navarrete, Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal. XLIIIème Congrès des Chimistes Théoriciens d'Expression Latine (QUITEL-CHITEL 2017). Paris (França). 03-07-2017. Científic. 2017.

• Hidrogenación directa de alquinos catalizada por clústeres sulfuro de molibdeno

  Eva María Guillamón Torres, Elena Pedrajas Gual, Juan Manuel Andrés Bort, Rosa María Llusar Barelles, Andrés G. Algarra, José M. Pino, María Jesús Fernandez Trujillo, Manuel G. Basallote. XXXVI Reunión Bienal de la Sociedad Española de Química. Sitges (Espanya). 25-06-2017. Científic. 2017.

• A Theoretical Study of the C(BH)2 Isomerization by Means of the Bonding Evolution Theory

  Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Patricio Andrés González Navarrete. XXXVI Reunión Bienal de la Real Sociedad Española de Química. Sitges (Espanya). 25-06-2017. Científic. 2017.

• Elucidating the mechanisms behind the early events of TIO 2 clusters nucleation: and integrated QM/MM and MD-based approach

  José Javier Ruiz Pernia, Juan Manuel Andrés Bort, E. Longo, Vicente Moliner Ibáñez. ESPA2016. Castelló (Espanya). 28-06-2016. Científic. 2016.

• Anionic magnesium-CO2 complexes obtention from the perspective of the bonding evolution theory

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Gonzalez. P., Juan Manuel Andrés Bort. ESPA2016. Castelló (Espanya). 28-06-2016. Científic. 2016.

• Understanding the reaction mechanism for the claisen rearrangements using quantum chemical topology analysis

  P. Gonzalez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort. ESPA2016. Castelló (Espanya). 28-06-2016. Científic. 2016.

• Formation of ag nanoparticles on AgVO3 induced by electron irradiation. A omputational study

  Lourdes Gracia Edo, R.C. de Oliveira, Marcelo De Assis, E. Longo, Juan Manuel Andrés Bort. ESPA2016. Castelló (Espanya). 28-06-2016. Científic. 2016.

• Morphology of bawo4 crystals: a combined theoretical and experimental study

  M.C. Oliveira, Lourdes Gracia Edo, I.C. Nogueira, M.F.C. Gurgel, J.M.R. Mercury, E. Longo, Juan Manuel Andrés Bort. ESPA2016. Castelló (Espanya). 28-06-2016. Científic. 2016.

• Photoluminescence and photocatalytic properties of Ag3PO4 microcrystals

  G. Botelho, Juan Manuel Andrés Bort, Lourdes Gracia Edo, W. da Silva, E. Longo. ESPA2016. Castelló (Espanya). 28-06-2016. Científic. 2016.

• Effect of copper ions on the structureoptical and photocatalytic properties of Ag3PO4 microcrystals

  W. da Silva, G. Botelho, Lourdes Gracia Edo, Juan Manuel Andrés Bort, E. Longo. ESPA2016. Castelló (Espanya). 28-06-2016. Científic. 2016.

• Correlation between surfaces and morphology: a theoretical study

  A.F. Gouveia, M.M. Ferrer, Juan Manuel Andrés Bort, E. Longo. ESPA2016. Castelló (Espanya). 28-06-2016. Científic. 2016.

• Photocatalytic degradation of Rhodamine B using Ag3PO4 microcrystals synthesized by the microwave-assisted hydrothermal method

  W. da Silva Pereira, G Botelho, L.S. Matos, Juan Manuel Andrés Bort, Lourdes Gracia Edo, Elson Longo. XIV Brazilian Materials Research Society Meeting (SBP Mat Brazil MRS 2015). Rio de Janeiro (Brasil). 27-09-2015. Científic. 2015.

• Synthesis of the stable and metastable phases of Ag2WO4 and their physical-chemical characterization

  R.R. Alvarez, P.S. Lemos, Juan Manuel Andrés Bort, Elson Longo. XIV Brazilian Materials Research Society Meeting (SBP Mat Brazil MRS 2015). Rio de Janeiro (Brasil). 27-09-2015. Científic. 2015.

• Structural and electronic analysis of the atomic scale nucleation of Ag on silver tungstate, molybdate and phosphate, induced by electron irradiation

  Lourdes Gracia Edo, Juan Manuel Andrés Bort, Amanda F. Gouveia, Elson Longo. Congreso de Químico Teóricos de Expresión Latina (CHITEL 2015). Torino, Italy. 26-07-2015. Científic. 2015.

• First steps of the nucleation process in TiO2 syntesis: a theoretical study using QM/MM methods

  A.F. Gouveia, José Javier Ruiz Pernia, E. Longo, Juan Manuel Andrés Bort. Fourth Internacional Conerence on Hybrid and Nanomaterials (HYMA 2015). Sitges (Espanya). 09-03-2015. Científic. 2015.

• Toward deeper understanding on the physical and chemical properties of ZNs nanocrystals

  Felipe de Almeida, Juan Manuel Andrés Bort, Elson Longo. XIII Encontro da Sociedade Braseleira de pesquisa em Materais (SBPMat 2014). Centro de Convenções de João Pessoa "Poeta Ronaldo Cunha Lima" (Brasil). 28-09-2014. Científic. 2014.

• Wulff Construction of SNO@PbO and PbO@SnO Core-Shell by Periodic B3LYP Calculations

  J. Maul, A.R. Albuquerque, E. Longo, Juan Manuel Andrés Bort, I.M. Garcia Santos, J.R. Sambrano. XIII Encontro da Sociedade Braseleira de pesquisa em Materais (SBPMat 2014). Centro de Convenções de João Pessoa "Poeta Ronaldo Cunha Lima" (Brasil). 28-09-2014. Científic. 2014.

• Crystal Growth and photonic emission of BaCeZrHfO3

  M.L. Moreira, R. Uarth, T. Strelow, S. da Silva, M.E. Giroldo, Juan Manuel Andrés Bort, E. Longo. XIII Encontro da Sociedade Braseleira de pesquisa em Materais (SBPMat 2014). Centro de Convenções de João Pessoa "Poeta Ronaldo Cunha Lima" (Brasil). 28-09-2014. Científic. 2014.

• Copreciptation/calcination synthesis of the sodium niobate nanoparticles powders at low temperature

  L.P. Sarejo dos Santos, M.T. Fabbro, C. Saliby, Eloísa Cordoncillo Cordoncillo, Héctor Beltrán Mir, Juan Manuel Andrés Bort, E. Longo. XIII Encontro da Sociedade Braseleira de pesquisa em Materais (SBPMat 2014). Centro de Convenções de João Pessoa "Poeta Ronaldo Cunha Lima" (Brasil). 28-09-2014. Científic. 2014.

• Structural and optical properties of ZnS/MgNb2O6 heterostructures

  L.P. Sarejo dos Santos, M.T. Fabbro, L. Santos, Héctor Beltrán Mir, Eloísa Cordoncillo Cordoncillo, Juan Manuel Andrés Bort, E. Longo. XIII Encontro da Sociedade Braseleira de pesquisa em Materais (SBPMat 2014). Centro de Convenções de João Pessoa "Poeta Ronaldo Cunha Lima" (Brasil). 28-09-2014. Científic. 2014.

• Wet-chemical synthesis of the lithium niobate nanoparticles powders

  L.P. Sarejo dos Santos, M.T. Fabbro, L.R. Rios, Juan Manuel Andrés Bort, Eloísa Cordoncillo Cordoncillo, E. Longo. XIII Encontro da Sociedade Braseleira de pesquisa em Materais (SBPMat 2014). Centro de Convenções de João Pessoa "Poeta Ronaldo Cunha Lima" (Brasil). 28-09-2014. Científic. 2014.

• Activity antifungicide promoted by a-Ag2WO4 nanoparticles

  M.T. Fabbro, Larisa R Rios, L.P. Sarejo dos Santos, Juan Manuel Andrés Bort, E. Longo. XIII Encontro da Sociedade Braseleira de pesquisa em Materais SBPMat 2014. Centro de Convenções de João Pessoa "Poeta Ronaldo Cunha Lima" (Brasil). 28-09-2014. Científic. 2014.

• Hydrogen atom abstraction via Cytochrome P450 Aromatase: mechanistic insights from the analysis of electron localization function and catastrophe theory (Abstract)

  Ignacio Viciano Gonzalo, P. González Navarrete, Juan Manuel Andrés Bort, Sergio Martí Forés. 9th Congress on Electronic Structure: Principles and Applications. (ESPA 2014). Badajoz (Espanya). 02-07-2014. Científic. 2014.

• Connecting theory with experiment: A survey to understand the behaviour of multifuncional metal oxides

  Juan Manuel Andrés Bort. XII Encontro da SBTMat. Campos do Jordao (76). 29-09-2013. Científic. 2013.

• Theoretical Study of the binding of some classical inhibitors to Acetylcholinesterase

  Erica Cristina Moreno Nascimento, Katarzyna Patrycja Swiderek, Mónica Oliva Domínguez, Juan Manuel Andrés Bort, B.L. Martins. 6th. Internacional Theoretical Biophysics Symposium (TheoBio 2013). Gothenburg, Sweden (Suècia). 24-06-2013. Científic. 2013.

• Theoretical study of acetylchlinesterase inhibition (Pòsster)

  Erica Cristina Moreno Nascimento, Katarzyna Patrycja Swiderek, Mónica Oliva Domínguez, Juan Manuel Andrés Bort, J.B. Lopes Martins. XXXVIII Congress of Theoretical Chemists of Latin Expression (QUITEL 2012.). Natal (Brasil). 02-12-2012. Científic. 2012.

• Creatividad e Innovación en Nanociencia y Nanotecnología. Una Combinación de Teoria, Modelización y Experimento

  Juan Manuel Andrés Bort. XXXVIII Congress of Theoretical Chemists of Latin Expresion (QUITEL 2012). Natal (76). 02-12-2012. Científic. 2012.

• Looking for Creativity and Innovation in Nanoscience and Nanotechnology: a View from Theory and Simulations

  Juan Manuel Andrés Bort. XI Brazilian MRS Meeting. Florianópolis-SC (Brasil). 23-09-2012. Científic. 2012.

• Study of the mechanism of acylation of Acetylcholinesterase

  Erica Cristina Moreno Nascimento, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Joao B. L. Martins. 8th Congress on Electronic Structure: Principles and Applications (ESPA2012). Barcelona (Espanya). 26-06-2012. Científic. 2012.

• Hibrid Schemes Based on Quantum Mechanics/Molecular Mechanics Simulations: Goals to Success, Problems and Perspectives

  Silvia Ferrer Castillo, José Javier Ruiz Pernia, Sergio Martí Forés, Vicente Moliner Ibáñez, I. Tuñón, J. Bertrán, Juan Manuel Andrés Bort. XXXVII Congreso de Químicos Teóricos de Expresión Latina (QUITEL 2011). Riviera Maya (Mèxic). 04-12-2011. Científic. 2011.

• Interplay of the Theory and Experimental Investigations in Solid State Phenomena, Material Science and Nanotechnology

  Juan Manuel Andrés Bort, Armando Beltrán Flors, Lourdes Gracia Edo, V.M. Longo, M. Moreira, J.R. Sambrano, J.A. Varela, E.Longo. XXXVII Congreso de Químicos Teóricos de Expresión Latina (QUITEL2011). Rivera Maya (Mèxic). 04-12-2011. Científic. 2011.

• Interplay of Theory and Experimental Investigations in Solid State Phenomena, Material Science and Nanotechnology

  Juan Manuel Andrés Bort, Lourdes Gracia Edo. X Encontro da SBTMat. Gramado-RS (Brasil). 25-09-2011. Científic. 2011.

• Toward an Understanding of the Hydrogenation Reaction of MO2 Gas Phase Clusters (M = Ti, Zr and Hf). A Two State Reactivity Case

  Patricio Andrés González Navarrete, M. Calatayud, Juan Manuel Andrés Bort. World Association of Theoretical and Computational Chemists (WATOC-2011). Santiago de Compostela. 17-07-2011. Científic. 2011.

• Unravelling the slective methanol oxidation to formaldehyde on supported and hydrated isolated vanadades. A Density Functional Theory study

  Patricio Andrés González Navarrete, Lourdes Gracia Edo, Mónica Calatayud, Juan Manuel Andrés Bort. Understanding Structure and Functionbs of Reducible Oxide Systems: A Challenge for Theory and Experiment (ZCAM). Zaragoza (Espanya). 20-06-2011. Científic. 2011.

• Unraveling the Mechanims of the Selective Oxidation of Methanol to Formaldehyde in Vanadia Supported on Titania Catalyst

  Patricio Andrés González Navarrete, Lourdes Gracia Edo, M. Calatayud, Juan Manuel Andrés Bort. 7th Congress on Electronic Structure: Principles and Applications. ESPA 2010. Oviedo. 29-06-2010. Científic. 2010.

• Effects of Ionic Media on a Diels-Alder Reaction: A Theorical QM/MM Study

  Raquel Castillo Solsona, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, R. Contreras. Theoretical Chemistry: Modeling Reactivity From Gas Phase To Biomolecules and Solids. Barcelona. 29-06-2009. Científic. 2009.

• Synthesis, Molecular and electronic structures of a series of Mo3CoQ4 (Q=S, Se) cluster complexes with three different electron populations

  Antonio Alberola Catalan, Rosa María Llusar Barelles, Cristian Vicent Barrera, Juan Manuel Andrés Bort, Victoriano Polo Ortiz, Carlos J. Gómez-Garcia. International Workshop on Transition Metal Clusters. Rennes (França). 03-07-2008. Científic. 2008.

• Experimental and computational study of the gas-phase dissociation of Mo3S7 clusters bearing 1,2-benzenedithiolate ligands. New insights on the mechanism of ligand-based internal redox processes

  Victoriano Polo Ortiz, Cristian Vicent Barrera, Sonia Verónica Triguero Bascuñán, Rosa María Llusar Barelles, Juan Manuel Andrés Bort. 37th/norganic Reaction Mechanisms Group Meeting - 37IRMGM. Barcelona. 09-01-2008. Científic. 2008.

• Quantum chemical modeling of the process of lithium diffusion into rutile SnO2

  Fabricio Ronil, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. VI Encontro SBPMat. Natal (Brasil). 28-10-2007. Científic. 2007.

• Methanol oxidation to formaldehyde on vanadium oxide: a theoretical study

  Patricio Andrés González Navarrete, Lourdes Gracia Edo, Juan Manuel Andrés Bort, M. Calatayud, C. Minot. COST Chemistry D36. Helsinki (Finland). 01-09-2007. Científic. 2007.

• Combining theoretical description with experimental in situ studies on the effect of alkali dopants on the structure and reactivity of titania-supported vanadium oxide catalyst

  M. Calatayud, C. Minot, E. Lozano, A.E. Lewandowska, Lourdes Gracia Edo, Juan Manuel Andrés Bort, M.A. Bañares. Europacat VIII. Turku / Åbo (Finland). 26-08-2007. Científic. 2007.

• Experiment and theory in concert. Searching molecular conductors with multifaceted properties: the case of Mo3S7 trinuclear clusters with outer dithiolate ligands

  Victoriano Polo Ortiz, Sonia Verónica Triguero Bascuñán, Juan Manuel Andrés Bort, Rosa María Llusar Barelles. V Encontro da SBPMat, Brazilian MRS Meeting 2006. Florianópolis (Brasil). 08-10-2006. Científic. 2006.

• Phase transitions and structural evolution of tin oxide at high-pressure. A periodic DFT study

  Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. 44th EHPRG International Conference. Praga (República Txeca). 04-09-2006. Científic. 2006.

• Estudo QM/MM de inibidores de integrase do HIV-1

  Cláudio N. Alves, Sergio Martí Forés, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Iñaki Tuñón, Estanislao Silla. Chitel 2006. Côtes de Carthage (Tunísia). 01-09-2006. Científic. 2006.

• Toward an understanding of electronic rearrangements in Cope and Bergman reactions by means of the electron localization function and catastrophe theory

  Victoriano Polo Ortiz, Juan Manuel Andrés Bort. ESPA 2006. Electronic Structure: Principles and Applications. Santiago de Compostela (España). 18-07-2006. Científic. 2006.

• Rational design of improved biological catalysts from computational chemistry techniques

  Sergio Martí Forés, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán. ESPA 2006. Electronic Structure: Principles and Applications. Santiago de Compostela (España). 18-07-2006. Científic. 2006.

• Computer Aided Rational Design of Biological Catalysts

  Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, E. Silla, I. Tuñón, J. Bertrán. 2006 ISQBP President's Meeting. Estrasburgo (França). 24-06-2006. Científic. 2006.

• QM/MM Modelling of the formate ion oxydation to CO2 by formate dehydrogenase

  Mónica Oliva Domínguez, Raquel Castillo Solsona, Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. 2006 ISQBP President's Meeting.. Estrasburgo (França). 24-06-2006. Científic. 2006.

• An electron localization function study of squeezed C-C bonds: from bitetrahedrane to propellane

  Victoriano Polo Ortiz, Bernard Silvi, Juan Manuel Andrés Bort. Chemical reactivity Conference. Brussels (Bèlgica). 05-04-2006. Científic. 2006.

• A QM/MM study of the protein-ligand interaction energy for inhibitors of HIV-1 IN

  C. N. Alves, Sergio Martí Forés, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, Raquel Castillo Solsona, I. Tuñon, E. Silla. MedChem Europe 2006. Praga (República Txeca). 21-02-2006. Científic. 2006.

• A Theoretical Approach to the Study of Chemical Reactions in Biological Catalysis

  Natalia Kanaan Izquierdo, Sergio Martí Forés, María Teresa Roca Moliner, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, Silvia Ferrer, Iñaki Tuñon, Estanislao Silla, Juan Bertrán, Ian H. Williams, Amnon Kohen. Isotopes in Biological and Chemical Sciences. GRC. Ventura, California, EEUU. 12-02-2006. Científic. 2006.

• A Density Functional Theory Investigation on the Oxidation of Paracetamol by Cytochrome P450 enzyme

  Claudio N. Alves, Victoriano Polo Ortiz, Patricio Andrés González Navarrete, Juan Manuel Andrés Bort. BIFI 2006. From Physics to Biology: the interface between experiment and computation. Zaragoza (España). 08-02-2006. Científic. 2006.

• QM/MM Modelling of the methanol oxydation by quinoprotein methanol dehydrogenase

  Juan Manuel Andrés Bort, Raquel Castillo Solsona, Mónica Oliva Domínguez, Vicente Moliner Ibáñez. Quantum Atomic & Molecular Tunneling in Solids and Other Condensed Phases. Santiago de Compostela. 27-07-2005. Científic. 2005.

• A theoretical analysis on the low index surfaces of the natural titania polymorphs. A periodic CFT study

  Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort. ASEVA Summer School-005. WS-17 Structure, characterisation and properties of Titanium dioxide. Ávila (España). 25-07-2005. Científic. 2005.

• Migration of Subsurface C impurity in Pd(111)

  Lourdes Gracia Edo, Monica Calatayud, Juan Manuel Andrés Bort, C. Minot, M. Salmeron. 3rd Annual University of California Symposium on Surface Science and its applications. Berkeley (Estats Units de l'Amèrica del Nord). 03-03-2005. Científic. 2005.

• A QM/MM Study of the rate limiting step in the Formate Dehydrogenase

  Mónica Oliva Domínguez, Raquel Castillo Solsona, Sergio Martí Forés, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. Computational Chemical Dynamics. Minnesota (Estats Units). 07-10-2004. Científic. 2004.

• Theoretical Insights in Enzyme Catalysis. Towards a rational Design of Catalytic Antibodies

  Vicente Moliner Ibáñez, Sergio Martí Forés, María Teresa Roca Moliner, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Silvia Ferrer, Iñaki Tuñon, Estanislao Silla, Juan Beltrán, Ian H.Williams. ESPA 2004. Electronic Structure. Principles and Applications. Valladolid. España. 15-09-2004. Científic. 2004.

• Two state reactivity in gas phase

  Lourdes Gracia Edo, Juan Manuel Andrés Bort, Armando Beltrán Flors, Vicente Sixto Safont Villarreal, J.R. Sambrano. Electronic Structure Principles and Applications 2004. Valladolid. 15-09-2004. Científic. 2004.

• Bonding in cubane-type [Mo3M'S4] (M' = Co, Ni, Cu) clusters with different metal electron counts: A combined experimental and theoretical study

  Juan Manuel Andrés Bort, Marta Feliz Rodríguez, Jordi Fraxedas, Rosa María Llusar Barelles, Guillaume Sauthier, Frabricio Sensato, Bernard Silvi, Cristian Vicent Barrera. Conferencia EURESCO en Química Inorgánica. Sant Feliu de Guixols. 04-09-2004. Científic. 2004.

• A Theoretical Approach to the Study of Enzyme Catalysis. Theory and Applications

  Vicente Moliner Ibáñez, Sergio Martí Forés, María Teresa Roca Moliner, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Silvia Ferrer, Iñaki Tuñon, Estanislao Silla, Juan Beltrán, Ian H. Willians. m-Theochem. Modelling and Understanding in Theoretical Chemistry. Luca (Itàlia). 01-08-2004. Científic. 2004.

• Estudis teòrics de reaccions químiques en entorns proteics. Comparació amb resultats experimentals

  Vicente Moliner Ibáñez, Sergio Martí Forés, María Teresa Roca Moliner, N.Kanaan, Juan Manuel Andrés Bort, I.Tuñon, S.Ferrer, E.Silla, J.Beltrán, Ian H.Williams. XX Reunió de la Xarxa de Química Teórica. Barcelona. España. 12-07-2004. Científic. 2004.

• Combined experimental and theoretical study of lithium diffusion in LixWO3

  Frédérik Tielens, Lourdes Gracia Edo, Armando Beltrán Flors, Juan Manuel Andrés Bort, Germán García Belmonte, Jorge García Cañadas, Juan Bisquert Mascarell. ICEI 2004 (International Conference on Electrified Interfaces). Spa ( Belgica). 11-07-2004. Científic. 2004.

• Theoretical Study of the catalytic mechanism of glycine-N-methyltransferase

  C. Chiristov, A.Soriano, Raquel Castillo Solsona, B. Moliner, I.Tuñon, Juan Manuel Andrés Bort. 2004 ISQBP President's Meeting. Como (Itàlia). 05-06-2004. Científic. 2004.

• b-Elimination of phosphate from the terminal intermediate by RuBP carboxylase; A density Functional Study

  F. Tielens, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort. 2004 International Society of Quantum Biology and Pharmacology President's Meeting. Como (Itàlia). 05-06-2004. Científic. 2004.

• Análisis mecánico-quantico periódico del titanato de bario con propiedades fotoluminiscentes

  M.F.C. Gurgel, E. Longo, E.R. Leite, Juan Bautista Carda Castelló, Juan Manuel Andrés Bort. VIII Congreso Mundial de la Calidad del Azulejo y Pavimento Cerámico (Qualicer 2004). Castellón (España). 01-01-2004. Científic. 2004. Ed. Cámara de Comercio de Castellón. VIII Congreso Mundial de la Calidad del Azulejo y Pavimento Cerámico (Qualicer 2004). ISBN 8495931117.

• Métodos Híbridos QM/MM Aplicados al Estudio de Reacciones Químicas en Fase Condensada: Reacciones en Disolución y en Entornos Proteicos

  Vicente Moliner Ibáñez, Sergio Martí Forés, María Teresa Roca Moliner, Juan Manuel Andrés Bort, I. Tuñón, S. Ferrer, E. Silla, J. Bertrán. 29ème Congrès Internacional des Chimistes Théoriciens d'Expression Latine.. Marrakech (Marroc). 07-09-2003. Científic. 2003.

• Hybrid QM/MM Theoretical Study of the Oxy-Cope Reaction. Potential Energy Surface Exploration and Statistical Methods

  Sergio Martí Forés, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, I. Tuñón, E. Silla, J. Bertrán. Modeling Chemical Reactivity: From Gas-Phase to Solution and Enzymes.. Nancy (França). 16-07-2003. Científic. 2003.

• Estudo Mecanístico sobre a Oxidação de Sulfetos Insaturados a Sulfóxidos e a Sulfonas por Complexos de Mimoun

  Fabrício R. Sensato, Rogérico Custodio, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Elson Longo. 26ª Reuniao Anual da Sociedade Brasileira de Quimica.. Poços de Caldas (Brasil). 26-05-2003. Científic. 2003.

• QM/MM Modelling of the Rate Limiting Step Catalyzed by Formate Dehydrogenase: the Hydride Transfer

  Mónica Oliva Domínguez, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. Modeling Chemical Reactivity: From Gas-Phase to Solution and Enzymes.. Nancy (França). 16-04-2003. Científic. 2003.

• h2-coordination of O22- species to the molybdenum atom in Mimoun-type complexes. A topological analysis of the electron localization function (ELF)

  Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal, Fabricio Sensato, Rogérico Custodio, Slawomir Artur Berski. 124th Faraday Discussion. Quantum Inorganic chemistry. York. Gran Bretaña. 14-04-2003. Científic. 2003.

• Systematic study of the electronic structure in several fluorine-substituted derivatives of C2H6, Si2H6, Ge2H6 and Sn2H6 by topological analysis of the electron localization function (ELF) and electr

  Juan Manuel Andrés Bort, Rosa María Llusar Barelles, Slawomir Artur Berski, Bernard Silvi. FD124 Quantum Inorganic Chemistry. York, Gran Bretaña. 14-04-2003. Científic. 2003.

• Interpretation of the bond in Mo3CuS4 and Mo3NiS4 cubane type clusters through topological analysis of the electron localization function (ELF) and electron density (AIM)"

  Juan Manuel Andrés Bort, Slawomir Artur Berski, Marta Feliz Rodríguez, Fabricio Sensato, Rosa María Llusar Barelles, Bernard Silvi. FD124 Quantum Inorganic Chemistry. York, Gran Bretaña. 14-04-2003. Científic. 2003.

• A Statistical QM/MM and Hybrid PES Exploration Study of the Chorismate Mutase

  Sergio Martí Forés, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, I. Tuñón, E. Silla, Joaquín Beltrán Arandes. 6th World Congress of Theoretical Oriented Chemists (WATOC). Lugano (Suiza). 04-08-2002. Científic. 2002.

• Theoretical Studies of Enzyme Reaction Mechanisms: A Combination of QM/MM Optimizations and Statistical Simulations Methods

  I. Tuñón, E. Silla, Vicente Moliner Ibáñez, Sergio Martí Forés, Juan Manuel Andrés Bort, Joaquín Beltrán Arandes, I.H. Williams, M.J. Field. 6th World Congress of Theoretical Oriented Chemists (WATOC). Lugano (Suiza). 04-08-2002. Científic. 2002.

• Hybrid QM/MM Methods for Reactions in Condesed Media: Kinetic Isotope Effects Calculations as Proof of Mechanistic Proposals

  Vicente Moliner Ibáñez, Sergio Martí Forés, Juan Manuel Andrés Bort, E. Silla, I. Tuñón, Joaquín Beltrán Arandes, I.H. Williams, M.J.Field. 6th World Congress of Theoretical Oriented Chemists (WATOC). Lugano (Suiza). 04-08-2002. Científic. 2002.

• A Hybrid QM/MM Theoretical study of the Molecular Mechanism of the Reaction Catalyzed by the Catechol O-Methyltransferase Enzyme

  María Teresa Roca Moliner, Vicente Moliner Ibáñez, Sergio Martí Forés, I.Tuñón, Juan Manuel Andrés Bort. 6th World Congress of Theoretical Oriented Chemists (WATOC). Lugano (Suiza). 04-08-2002. Científic. 2002.

• Estudio DFT sobre o mecanismo e energética da oxidação de sulfetos por MoO(O2)2(OPH3)(H2O).

  Fabricio R. Sensato, R. Custodio, E.F. Souza, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, E. Longo. 25ª Reuniao Anual da Sociedade Brasileira de Quimica. Poços de Caldas. 20-05-2002. Científic. 2002.

• Reatividade Química ao longo de dois estados electrônicos. A reação entre VO2+ e C2H4.

  Juan Manuel Andrés Bort, Lourdes Gracia Edo, Vicente Sixto Safont Villarreal, Julio R. Sambrano. XI Simpósio Brasileiro de Química Teórica. Caxambú (Brasil). 18-11-2001. Científic. 2001.

• A QM/MM Theoretical Study of Enzyme Reaction Mechanism. An Analysis of the Electrostatic and Mechanical Contributions

  Vicente Moliner Ibáñez, Sergio Martí Forés, Raquel Castillo Solsona, Mónica Oliva Domínguez, Juan Manuel Andrés Bort, I. Tuñón, E. Silla, J. Bertrán, M.J. Field, P. Sherwood, I.H. Williams. Electronic Structure: Prediction and Applications. Donostia. 04-10-2000. Científic. 2000.

• Estudios Teóricos de Reacciones Enzimáticas mediante Técnicas Híbridas QM/MM

  Vicente Moliner Ibáñez, Sergio Martí Forés, Raquel Castillo Solsona, Mónica Oliva Domínguez, Juan Manuel Andrés Bort, I. Tuñón, E. Silla, J. Bertran, J. Field, I.H. Williams. XXVI Congresso dos Químicos Teóricos de Expressao Latina. Caxambu (Brasil). 03-09-2000. Científic. 2000.

• QM/MM Modelling of Oxydation of Formate to CO2 in the Active Site of Formate Dehydrogenase

  Mónica Oliva Domínguez, Raquel Castillo Solsona, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez, P. Sherwood, Ian H. Williams. Computational Biophysics 2000. Nice. 13-06-2000. Científic. 2000.

• Intramolecular Decomposition of (H-Halo)-Alcoholamines. A Simple Model for the Intracellular Oxidation of Amino Acids and Peptides

  Juan Manuel Andrés Bort, M. Canle L., M.V. García, Mónica Oliva Domínguez, D.R. Ramos, J.A. Santaballa. Computational Biophysics 2000. Nice. 13-06-2000. Científic. 2000.

• A Theoretical Study Of Favorskii Rearrangement by a Hibrid QM/MM Method in Aqueous Solution.

  Raquel Castillo Solsona, Juan Manuel Andrés Bort, Vicente Moliner Ibáñez. 5th World Congress of Theoretically Oriented Chemists. Londres. 01-08-1999. Científic. 1999.

• Theoretical Study of Enzyme Reaction Mechanisms by a Hybrid QM/MM Method.

  Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal, Raquel Castillo Solsona, Sergio Martí Forés, Mónica Oliva Domínguez, Juan Manuel Andrés Bort, A. J. Turner, I.A. Williams. 5th World Congress of Theoretically Oriented Chemists WATOC99. Londres. 01-08-1999. Científic. 1999.

• A QM/MM Study of the molecular mechanism in the reactions catalysed by Rubisco: Transition State Structure Invariance to Model System and Calculation Levels.

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort, O. Tapia. 5th World Congress of Theoretically Oriented Chemists WATOC99. Londres. 01-08-1999. Científic. 1999.

• Theoretical Studies on the Gas Phase Decompositions of Several Carboxylic Acid Derivatives.

  Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Raquel Castillo Solsona, Vicente Moliner Ibáñez, L.R. Domingo, G. Chuchani. 5th World Congress of Theoretically Oriented Chemists WATOC99. Londres. 01-08-1999. Científic. 1999.

• Estructura i Reactivitat Química. Efectes del Medi: Dissolvent i Enzims

  Juan Manuel Andrés Bort, Armando Beltrán Flors, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez, Joaquín Jose Queralt Gimeno, Mónica Oliva Domínguez, Raquel Castillo Solsona, Sergio Martí Forés, Mònica Calatayud Antonino. XV Reunió del Grup de Química Teòrica de Catalunya. Bellaterra (Espanya). 14-06-1999. Científic. 1999.

• Molecular mechanisms for the carboxylation and oxygenation sequences catalyzed by Rubisco Enzyme.

  Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez, Mónica Oliva Domínguez, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Orlando Tapia. Molecular Structure and Dynamics in Biology. Elba (Itàlia). 08-09-1998. Científic. 1998.

• Theoretical modelling of reaction mechanisms by a hybrid QM/MM method

  Vicente Moliner Ibáñez, Vicente Sixto Safont Villarreal, Raquel Castillo Solsona, Sergio Martí Forés, Mónica Oliva Domínguez, Juan Manuel Andrés Bort. Molecular Structure and Dynamics in Biology. Elba (Itàlia). 08-09-1998. Científic. 1998.

• Theoretical QM/MM study of enzyme reaction mechanisms

  Vicente Moliner Ibáñez, Raquel Castillo Solsona, Sergio Martí Forés, Juan Manuel Andrés Bort. 14 th International Conference on Physical Organic Chemistry. 4th Latin American Conference on Physical Organic Chemistry. Florianópolis, Santa Catarina. Brazil. 16-08-1998. Científic. 1998.

• Comparaison topologique des chemins de réaction de la décomposition de l'acide glycolique.

  Franck Fuster, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, Bernard Silvi. Journees Francophones des Jeunes Physico-Chimistes. Montpellier. 07-07-1998. Científic. 1998.

• QM/MM Transition Structure Characterization for Enzyme Molecular Mechanisms

  Vicente Moliner Ibáñez, Raquel Castillo Solsona, Sergio Martí Forés, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort, I. Tuñón, E. Silla, I.H. Williams, A.J. Turner, O. Tapia. European Conference: Computational Chemistry and the Living World. From Sequence to Function. Chambery. 20-04-1998. Científic. 1998.

• Computational Chemistry Applied to Enzyme Catalysis: The Rubisco Case.

  Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Vicente Moliner Ibáñez, O. Tapia. European Conference: Computational Chemistry and the Living World. From Sequence to Function. Chambery (França). 20-04-1998. Científic. 1998.

• Transition Structure Invariances in Rubisco Catalytic Mechanism: Modelling the Magnesium Coordination Sphere effects on TSs

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Raquel Castillo Solsona, Juan Manuel Andrés Bort, Orlando Tapia. Third European Workshop on Quantum Systems in Chemistry and Physics. Granada. 19-04-1998. Científic. 1998.

• A Hybrid QM/MM Theoretical Study of the Favorskii Rearrangement

  Raquel Castillo Solsona, Sergio Martí Forés, Mónica Oliva Domínguez, Vicente Moliner Ibáñez, Juan Manuel Andrés Bort. Third European Workshop on Quantum Systems in Chemistry and Physics. Granada. 19-04-1998. Científic. 1998.

Conferències invitades en altres centres d'investigació

• Química Teórica Aplicada ao Desenvolvimento de novos Materiais

  Juan Manuel Andrés Bort. Universidade Federal Da Paraiba. 29-11-2013.

• Connecting theory with experimente: a survey to understand the behaviour of multifunctional metal oxides

  Juan Manuel Andrés Bort. Universidade Federal da Paraiba. 28-11-2013.

• Estructura i reactivitat química. Efectes del medi: dissolvents i enzims.

  Juan Manuel Andrés Bort. Workshop em Ceramicas Nanoestructuradas e Interfaces.Universisade Federale de Sao Carlos (Brasil). 14-06-2004.

Comités de congresos

• 10th Congress on Electronic Structure: Principles and Applications (ESPA2016). Castellón (Espanya). 28-06-2016. Comité organitzador. Científic.

• Isotopes07. Benicàssim (Spain). 27-05-2007. Comité organitzador. Científic.