• Les principals línies d’investigació del grup, sempre dins el camp de la química teòrica i computacional, són:
• Estudis teòric-experimentals sobre la relació entre materials sòlids no moleculars i els seus clústers moleculars anàlegs
• Estudis teòric-experimentals sobre (nano)materials sòlids amb propietats d’interès industrial
• Disseny de materials sòlids amb propietats d’interès industrial
• Comportament de materials sòlid sota pressió: transicions de fase
• Estructura i reactivitat química: enllaç, mecanismes de reacció i anàlisi topològica de la densitat electrònica

Articles en revistes

• Effective sensing mechanisms of O2 and CO on SnO2 (110) surface: a DFT study Article

  Felipe Lipsky Gonzalez, Amanda Fernandes Gouveia, Fabricio Ronil Sensato , Mónica Oliva Domínguez, Elson Longo, Miguel A. San-Miguel, Juan Manuel Andrés Bort.

  JOURNAL OF MATERIALS CHEMISTRY A; Num. 2 Vol. 13 pp. 918-927. (2025). ISSN: 2050-7488

• First-principles study on the stability, electronic structure, and band alignment of AgNbO3 surfaces: Understanding the adsorption process of H2O and O2 Article

  Marisa Carvalho de Oliveira , Elson Longo, Renan A.P. Ribeiro, Samantha Custódio Silva Lemos, Juan Manuel Andrés Bort, Lourdes Gracia.

  COMPUTATIONAL MATERIALS SCIENCE ; Vol. 246 pp. 1-14. (2025). ISSN: 0927-0256

• Mapping and characterization of the surface structure and electronic properties of β-Ag2MoO4 from DFT thermodynamic calculations Article

  T.T. Dorini, Felipe Lipsky Gonzalez, A. Rodrigues-Pinheiro, Juan Manuel Andrés Bort, E. Longo, M.A. San-Miguel.

  Surfaces and Interfaces; Vol. 56 pp. 1-12. (2025). ISSN: 2468-0230

• Unraveling the mechanism of CH3CH2OH dehydrogenation on m-ZrO2(111) surface, Au13 cluster, and Au13 cluster/m-ZrO2(111) surface: A DFT and microkinetic modeling study Article

  Leonardo Henrique de Morais , Alejandro López Castillo, Juan Manuel Andrés Bort.

  APPLIED SURFACE SCIENCE; Vol. 680 pp. 1-9. (2025). ISSN: 0169-4332

• Hydrogenation of sulfoxides to sulfides mediated by incomplete cubane-type Mo3S4 clusters: synthetic applications and mechanistic insights Article

  Juan José Mateu Campos, María Gutiérrez Blanco, Eva María Guillamón Torres, Vicente Sixto Safont Villarreal, Rosa María Llusar Barelles.

  CATALYSIS SCIENCE & TECHNOLOGY; Num. 23 Vol. 14 pp. 6845-6853. (2024). ISSN: 2044-4753

• Boosted Photocatalytic Activities of Ag2CrO4 through Eu3+-Doping Process Article

  Josiane C. Souza, Samantha Custódio Silva Lemos, Marcelo De Assis , Carlos H. M. Fernandes, Lara Kelly Ribeiro da Silva, Yeison Núñez-de la Rosa, Márcio D. Teodoro, Lourdes Gracia Edo, Juan Manuel Andrés Bort, Lucia H. Mascaro, Elson Longo.

  ACS OMEGA; Num. 9 pp. 35537-35547. (2024). ISSN: 2470-1343

• Blue pigment based on Ni-doped Zn2GeO4: Addressing structure and electronic properties by combining experiment and theory Article

  Katiana L. Patrocinio, Gleison N. Marques, Amanda Fernandes Gouveia, Lara Kelly Ribeiro da Silva, Nayara A. Pinheiro, Maria I. B. Bernardi, Juan Manuel Andrés Bort, Elson Longo, Marcelo De Assis .

  CERAMICS INTERNATIONAL; Num. 18 Vol. 50 pp. 31955-31965. (2024). ISSN: 0272-8842

• Disentangling the Effects of Laser and Electron Irradiation on AgX (X = Cl, Br, and I): Insights from Quantum Chemical Calculations Article

  Luis Cabral, Edson R. Leite, Elson Longo, Miguel A. San-Miguel, Edison Z. da Silva, Juan Manuel Andrés Bort.

  NANO LETTERS; Num. 10 Vol. 24 pp. 3021-3027. (2024). ISSN: 1530-6984

• Synergistic Integration of α-Ag2WO4 into PLA/PBAT for the Development of Electrospun Membranes: Advancing Structural Integrity and Antimicrobial Efficacy Article

  Marcelo Assis, Gabriela Lauer Breitenbach, Miguel Martí, Estefanía Lidón Sánchez Safont, Adrián Alfaro-Peyró, Luis Cabedo Mas, Eduardo García-Verdugo Cepeda, Juan Manuel Andrés Bort, Angel Serrano Aroca.

  ACS APPLIED MATERIALS & INTERFACES; Num. 46 Vol. 16 pp. 63404-63418. (2024). ISSN: 1944-8244

• A computational study of the negative LiIn modified anode and its interaction with β-Li3PS4 solid-electrolyte for battery applications Article

  Naiara Leticia Marana, Fabrizio Silveri, Eduardo de Oliveira Gomes, Lorenzo Dona, Maddalena D'Amore, Eleonora Ascrizzi, Mauro Francesco Sgroi, Lorenzo Maschio, Anna Maria Ferrari.

  PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Num. 21 Vol. 26 pp. 15648-15656. (2024). ISSN: 1463-9076

• Calcium alginate films loaded with copper-molybdenum oxide nanoparticles for antimicrobial applications Article

  Marcelo De Assis , Alba Cano Vicent, Alberto Tunon Molina, Rafaella Roberta Benzi Chumachenco, Juan Manuel Andrés Bort, Angel Serrano Aroca.

  JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING; Num. 5 Vol. 12 pp. 1-14. (2024). ISSN: 2213-3437

• Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration Article

  María Gutiérrez Blanco, Andres G. Algarra, Eva María Guillamón Torres, M. Jesus Fernandez-Trujillo, Mónica Oliva Domínguez, Manuel G. Basallote, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal.

  INORGANIC CHEMISTRY ; Num. 2 Vol. 63 pp. 1000-1009. (2024). ISSN: 0020-1669

• What's behind their various activities? Discerning the importance of surface terminations in Ag3PO4 semiconductor from DFT calculations Article

  Amanda Fernandes Gouveia, Felipe Lipsky Gonzalez, Miguel A. San-Miguel, Elson Longo, Juan Manuel Andrés Bort.

  COMPUTATIONAL MATERIALS TODAY; Vol. 1 pp. 1-9. (2024). ISSN: 2950-4635

• Mechanistic Insights into Ag Nanoparticle Formation on β-Ag2WO4 Surfaces through Electron Beam Irradiation (Epub ahead of print) Article

  Andre Rodrigues-Pinheiro, Amanda Fernandes Gouveia, Elson Longo, Juan Manuel Andrés Bort, Miguel A. San-Miguel.

  ACS PHYSICAL CHEMISTRY AU; Num. online pp. 1-12. (2024). ISSN: 2694-2445

• Enhanced Antimicrobial Activity of Cu-Decorated Graphene Nanoplatelets and Carbon Nanotubes Article

  Marcelo De Assis , Jeziel Santos, Matheus H.L. Cipriano, Roberta Y.N. Reis, Lara K. Ribeiro, Lucía Mascaró, Elson Longo, Juan Manuel Andrés Bort.

  Surfaces and Interfaces; Num. 11 Vol. 53 pp. 1-12. (2024). ISSN: 2468-0230

• Photoluminescence of Ca10V6O25:Eu3+: A theoretical and experimental approach Article

  Mayara M. Teixeira, Ivo M. Pinatti, Jos ́e A.S. Laranjeira, Guilherme S.L. Fabris, Marcio D. Teodoro, Ieda L.V. Rosa, Alexandre Z. Simoes, Juan Manuel Andrés Bort, Julio R. Sambrano, Elson Longo.

  JOURNAL OF ALLOYS AND COMPOUNDS; Vol. 980 pp. 1-10. (2024). ISSN: 0925-8388

• Unprecedented Mo3S4 cluster-catalyzed radical C-C cross-coupling reactions of aryl alkynes and acrylates Article

  Juan José Mateu Campos, Eva María Guillamón Torres, Vicente Sixto Safont Villarreal, Kathrin Junge, Henrik Junge, Matthias Beller, Rosa María Llusar Barelles.

  DALTON TRANSACTIONS; Num. 9 Vol. 53 pp. 4147-4153. (2024). ISSN: 1477-9226

• Towards an efficient selective oxidation of sulfides to sulfones by NiWO4 and α-Ag2WO4 Article

  Marcelo De Assis , Amanda Fernandes Gouveia, Lara Kelly Ribeiro da Silva , M.A. Ponce, M.S. Churio, O.N. Oliveira Jr., H. Mascaro, E. Longo, Rosa María Llusar Barelles, Eva María Guillamón Torres, Juan Manuel Andrés Bort.

  APPLIED CATALYSIS A-GENERAL; Vol. 652 pp. 1-10. (2023). ISSN: 0926-860X

• Efficient (Z)-selective semihydrogenation of alkynes catalyzed by air-stable imidazolyl amino molybdenum cluster sulfides Article

  María Gutiérrez Blanco, Eva María Guillamón Torres, Vicente Sixto Safont Villarreal, Andres G. Algarra, M. Jesus Fernandez-Trujillo, Kathrin Junge, Manuel G. Basallote, Rosa María Llusar Barelles, Matthias Beller.

  INORGANIC CHEMISTRY FRONTIERS; Num. 6 Vol. 10 pp. 1786-1794. (2023). ISSN: 2052-1553

• Selective Dehydrogenation of Formic Acid Catalyzed by Air-Stable Cuboidal PN Molybdenum Sulfide Clusters Article

  María Gutiérrez Blanco, Carolin A. M. Stein, Carmina Alfonso Padilla, Eva María Guillamón Torres, Vicente Sixto Safont Villarreal, Iván Sorribes Terrés, Henrik Junge, Matthias Beller, Rosa María Llusar Barelles.

  CHEMCATCHEM; Num. 2023 pp. --. (2023). ISSN: 1867-3880

• Unraveling the Intrinsic Biocidal Activity of the SiO2−Ag Composite against SARS-CoV-2: A Joint Experimental and Theoretical Study Article

  Marisa Carvalho de Oliveira, Marcelo De Assis , Luiz Gustavo Pagotto Simões, Daniel Tamassia Minozzi, Renan A. P. Ribeiro, Juan Manuel Andrés Bort, Elson Longo Da Silva.

  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ; Num. 5 Vol. 15 pp. 6548-6560. (2023). ISSN: 0002-7863

• Tuning the morphology to enhance the catalytic activity of α-Ag2WO4 through V-doping Article

  Katiana Lima Patrocinio, Jeziel Rodrigues Santos, Luis Ignacio Granone, Miguel Adolfo Ponce, Maria Sandra Churio, Lara Kelly Ribeiro da Silva , Marcio Daldin Teodoro, Rosa María Llusar Barelles, Juan Manuel Andrés Bort, Elson Longo Da Silva, Marcelo De Assis .

  DALTON TRANSACTIONS; Num. 41 Vol. 52 pp. 14982-14994. (2023). ISSN: 1477-9226

• Exploring the Mechanism of the Intramolecular Diels–Alder Reaction of (2E,4Z,6Z)-2(allyloxy)cycloocta-2,4,6-trien-1-one Using Bonding Evolution Theory Article

  Abel Idrice Adjieufack, Jean Moto Ongagna, Jean Serge Essomba, Monique Bassomo Ewonkem, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Juan Manuel Andrés Bort.

  MOLECULES; Num. 19 Vol. 28 pp. 1-17. (2023). ISSN: 1420-3049

• Disclosing the nature of vacancy defects in α-Ag2WO4 Article

  Marcelo De Assis , M.S. Castro, C.M. Aldao, C. Buono, P.P. Ortega, M.D. Teodoro, Juan Manuel Andrés Bort, Amanda Fernandes Gouveia, A.Z. Simões, Elson Longo Da Silva, C.E. Macchi, A. Somoza, F. Moura, M.A. Ponce .

  MATERIALS RESEARCH BULLETIN; Vol. 164 pp. 1-8. (2023). ISSN: 0025-5408

• A Tale of Reactive Oxygen Species on the Ag3PO4(110) Surface Article

  Felipe Lipsky, Luis Henrique da Silveira Lacerda, Lourdes Gracia Edo, Beatriz G. Foschiani, Marcelo De Assis , Mónica Oliva Domínguez, Elson Longo, Juan Manuel Andrés Bort, Miguel A. San-Miguel.

  JOURNAL OF PHYSICAL CHEMISTRY C; Num. 48 Vol. 127 pp. 23235-23245. (2023). ISSN: 1932-7447

• Vibrational Raman modes of alamosite (PbSiO3): Combining density functional theory calculations and in situ temperature experiments Article

  R. B. Pena, T. R. Cunha, Eduardo de Oliveira Gomes, D. V. Sampaio, A. D. Rodrigues, Juan Manuel Andrés Bort, P. S. Pizani.

  JOURNAL OF RAMAN SPECTROSCOPY ; Num. 12 Vol. 54 pp. 1484-1489. (2023). ISSN: 0377-0486

• The hinge morphology of SnO2 as multifunctional semiconductor: What we can learn from simulations, theory, and experiments Article

  Amanda Fernandes Gouveia, Celso M. Aldao, Miguel A. Ponce, Edson R. Leite, Elson Longo Da Silva, Juan Manuel Andrés Bort.

  APPLIED SURFACE SCIENCE; Vol. 622 pp. 1-15. (2023). ISSN: 0169-4332

• Introducing Structural Diversity: Fe-2(MoO4)(3) Immobilized in Chitosan Films as an Efficient Catalyst for the Selective Oxidation of Sulfides to Sulfones Article

  Laura O. Libero, Lara K. Ribeiro, Luis I. Granone, Maria S. Churio, Josiane C. Souza, Valmor R. Mastelaro, Juan Manuel Andrés Bort, Elson Longo Da Silva, Lucia H. Mascaro, Marcelo De Assis .

  CHEMCATCHEM; Num. 10 Vol. 15 pp. 1-10. (2023). ISSN: 1867-3880

• Study of biological properties of gold nanoparticles: Low toxicity, no proliferative activity, no ability to induce cell gene expression and no antiviral activity Article

  Beatriz Salesa, Patricia Ferrús Manzano, Alberto Tuñón-Molina, Alba Cano-Vicent, Marcelo De Assis , Juan Manuel Andrés Bort, Ángel Serrano-Aroca.

  CHEMICO-BIOLOGICAL INTERACTIONS ; Vol. 382 pp. 1-8. (2023). ISSN: 0009-2797

• Back to the Basics: Probing the Role of Surfaces in the Experimentally Observed Morphological Evolution of ZnO Article

  Amanda Fernandes Gouveia, Samantha Custódio Silva Lemos, Edson R. Leite, Elson Longo Da Silva, Juan Manuel Andrés Bort.

  NANOMATERIALS; Num. 6 Vol. 13 pp. 1-15. (2023). ISSN: 2079-4991

• Antiviral Leather: A Functional Coating Based on SiO2-AgNPs to Eliminate Pathogens Article

  Gleison N. Marques, Roberta Y.N. Reis, Lara K. Ribeiro, Luiz G.P. Simões, Daniel T. Minozzi, Juan Manuel Andrés Bort, Marcelo De Assis , Lucia H. Mascaro, Elson Longo.

  JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING; Num. 5 Vol. 11 pp. 1-8. (2023). ISSN: 2213-3437

• Analysis of the Pb0.30CaxSryTiO3 ternary system: The effect of Ca2+ and Sr2+ cations on the electrical properties of PbTiO3 Article

  Amanda Fernandes Gouveia, Lara Kelly Ribeiro da Silva , Marcelo De Assis , Elson Longo, Juan Manuel Andrés Bort, Fenelon Martinho Lima Pontes.

  ECLETICA QUIMICA; Num. 2SI Vol. 47 pp. 100-109. (2022). ISSN: 0100-4670

• Towards a relationship between photoluminescence emissions and photocatalytic activity of Ag2SeO4: combining experimental data and theoretical insights Article

  Ivo Mateus Pinatti , Ana C. M. Tello, Paula F. S. Pereira, Aline B. Trench, Marcio D. Teodoro, Ieda L. V. Rosa, Albérico B. F. da Silva, Elson Longo, Juan Manuel Andrés Bort, Alexandre Z. Simões.

  DALTON TRANSACTIONS; Num. 30 Vol. 51 pp. 11346-11362. (2022). ISSN: 1477-9226

• Efficient Ni and Fe doping process in ZnO with enhanced photocatalytic activity: A theoretical and experimental investigation Article

  Samantha Custódio Silva Lemos, Thaís Karine de Lima Rezende, Marcelo De Assis , Fernanda da Costa Romeiro, Diego Alves Peixoto, Eduardo de Oliveira Gomes, Gabriel Marques Jacobsen, Marcio Daldin Teodoro, Lourdes Gracia Edo, Jefferson Luis Ferrari, Elson Longo, Juan Manuel Andrés Bort, Renata Cristina de Lima.

  MATERIALS RESEARCH BULLETIN; Vol. 152 pp. 1-13. (2022). ISSN: 0025-5408

• Base-Free Catalytic Hydrogen Production from Formic Acid Mediated by a Cubane-Type Mo3S4 Cluster Hydride Article

  Eva María Guillamón Torres, Iván Sorribes Terrés, Vicente Sixto Safont Villarreal, Andres G. Algarra, MJ Fernandez-Trujillo, Elena Pedrajas, Rosa María Llusar Barelles, Manuel G. Basallote.

  INORGANIC CHEMISTRY ; Num. 42 Vol. 61 pp. 16730-16739. (2022). ISSN: 0020-1669

• 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 Article

  Manoel Victor Frutuoso Barrionuevo, Juan Manuel Andrés Bort, Miguel Angel San-Miguel.

  Frontiers in Chemistry; Vol. 10 pp. 1-11. (2022). ISSN: 2296-2646

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

  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). ISSN: 0025-5408

• Bridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4 Article

  Marcelo De Assis , Ana C.M. Tello, Fabio S.A. Abud, Pablo Negre, Lara Kelly Ribeiro da Silva , Renan A.P. Ribeiro, Sueli H. Masunaga, Aline E.B. Lima, Geraldo E. Luz Jr, F. Jardim, Albérico B.F. Silva, Juan Manuel Andrés Bort, Elson Longo.

  APPLIED SURFACE SCIENCE; Vol. 600 pp. 1-13. (2022). ISSN: 0169-4332

• Ag2WO4 as a multifunctional material: Fundamentals and progress of an extraordinarily versatile semiconductor Revisió

  Amanda Fernandes Gouveia, R.A. Roca, N.G. Macedo, L.S. Cavalcante, Elson Longo Da Silva, M.A. San-Miguel, A. Altomare, G.S. da Silva, Juan Manuel Andrés Bort.

  Journal of Materials Research and Technology-JMR&T; Vol. 21 pp. 4023-4051. (2022). ISSN: 2238-7854

• Photoluminescence emissions of Ca1−xWO4:xEu3+: Bridging between experiment and DFT calculations Article

  Amanda Fernandes Gouveia, Marcelo De Assis , Lara Kelly Ribeiro da Silva , Aline Estefany Brandão Lima, Eduardo de Oliveira Gomes, Daniele Souza , Yara Gobato Galvão, Ieda Lucia Viana Rosa, Geraldo Eduardo da Luz Jr., Eva María Guillamón Torres, Elson Longo, Juan Manuel Andrés Bort, Miguel Angel San-Miguel.

  JOURNAL OF RARE EARTHS ; Num. 10 Vol. 40 pp. 1527-1534. (2022). ISSN: 1002-0721

• Disclosing the Biocide Activity of -Ag2��2xCuxWO4 (0 -< x -< 0.16) Solid Solutions Article

  Paula Fabiana dos Santos Pereira, Camila Cristina De Foggi, Amanda Fernandes Gouveia, Ivo Mateus Pinatti , Luís Antônio Cabral, Eva María Guillamón Torres, Iván Sorribes Terrés, Miguel A. San-Miguel, Carlos Eduardo Vergani, Alexandre Zirpoli Simões, Edison Z. da Silva, Laécio Santos Cavalcante, Rosa María Llusar Barelles, Elson Longo, Juan Manuel Andrés Bort.

  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; Num. 18 Vol. 23 pp. 1-23. (2022). ISSN: 1422-0067

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

  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 pp. --. (2022). ISSN: 2076-3417

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

  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). ISSN: 0022-4596

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

  Benjamin J.A. Moulton, Eduardo de Oliveira 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). ISSN: 0003-004X

• Connecting morphology and photoluminescence emissions in beta-Ag2MoO4 microcrystals Article

  Vinicius Teodoro, Amanda Fernandes Gouveia, Thales Rafael Machado, Aline Barrios Trench, Natalia Jacomaci, Marcelo De Assis, 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). ISSN: 0272-8842

• Pure and Ni2O3-decorated CeO2 nanoparticles applied as CO gas sensor: Experimental and theoretical insights Article

  Rafael Aparecido Ciola Amoresi, Regiane Cristina de Oliveira, Leonélio Cichetto Jr., Paula Mariela Desimone, Celso Manuel Aldao, Miguel Adolfo Ponce, Lourdes Gracia Edo, Julio R. Sambrano, Elson Longo, Juan Manuel Andrés Bort, Alexandre Zirpoli Simoes.

  CERAMICS INTERNATIONAL; Num. 10 Vol. 48 pp. 14014-14025. (2022). ISSN: 0272-8842

• Surfactant effects in the morphology and the photocatalytic activity of the BaMoO4 crystals Article

  Amanda Fernandes Gouveia, Gustavo Venancio Bellucci, Lara Kelly Ribeiro da Silva , Marcelo De Assis , Ieda Lúcia Viana Rosa, Elson Longo, Juan Manuel Andrés Bort, Miguel Angel San-Miguel.

  ECLETICA QUIMICA; Num. 1SI Vol. 47 pp. 80-89. (2022). ISSN: 0100-4670

• Bactericidal activity of Ag4V2O7/β-AgVO3 heterostructures against antibiotic-resistant Klebsiella pneumoniae Article

  Marcelo De Assis , Jussara Soares da Silva, Mariana Ottaiano Gonçalves, Joice Margareth de Almeida Rodolpho, Bruna Dias de Lima Fragelli, Ana Beatriz Pereira Corte, Lara Kelly Ribeiro da Silva , Marcio Daldin Teodoro, Fernanda de Freitas Anibal, Cristina Paiva de Sousa, Osvaldo N. Oliveira Jr, Juan Manuel Andrés Bort, Elson Longo.

  BIOMATERIALS ADVANCES; Vol. 141 pp. 1-12. (2022). ISSN: 2772-9508

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

  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). ISSN: 0254-0584

• Deciphering the Molecular Mechanism of Intramolecular Reactions from the Perspective of Bonding Evolution Theory Article

  Abel Idrice Adjieufack, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal.

  PHYSCHEM; Vol. 2 pp. 207-223. (2022). ISSN: 2673-7167

• High photocatalytic activity of Ag/Ag3PO4:W heterostructure formed by femtosecond laser irradiation Article

  Aline Barrios Trench, Vinícius Teodoro, Letícia Guerreiro da Trindade, Thales Rafael Machado, María Gladis Mínguez Vega, Eloísa Cordoncillo Cordoncillo, Carlos Doñate Buendía, Juan Manuel Andrés Bort, Elson Longo.

  ECLETICA QUIMICA; Num. 1 Vol. 47 pp. 20-27. (2022). ISSN: 0100-4670

• A Chemical-Pressure-Induced Phase Transition Controlled by Lone Electron Pair Activity Article

  Eduardo de Oliveira Gomes, Amanda Fernandes Gouveia, Lourdes Gracia Edo, Álvaro Lobato, J. Manuel Recio, Juan Manuel Andrés Bort.

  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ; Num. 42 Vol. 13 pp. 9883-9888. (2022). ISSN: 0002-7863

• Tug-of-War Driven by the Structure of Carboxylic Acids: Tuning the Size, Morphology, and Photocatalytic Activity of α-Ag2WO4 Article

  Lara Kelly Ribeiro da Silva , Amanda Fernandes Gouveia, Francisco das Chagas M. Silva, Luís F. G. Noleto, Marcelo De Assis , André M. Batista, Laécio S. Cavalcante, Eva María Guillamón Torres, Ieda L. V. Rosa, Elson Longo, Juan Manuel Andrés Bort, Geraldo E. Luz Júnior.

  NANOMATERIALS; Num. 19 Vol. 12 pp. 1-12. (2022). ISSN: 2079-4991

• Inactivation of SARS‑CoV‑2 by a chitosan/α‑Ag2WO4 composite generated by femtosecond laser irradiation Article

  Paula Fabiana Dos Santos Pereira Lima, Ana Carolina Alves de Paula e Silva, Bruna Natália Alves da Silva Pimentel, Ivo Mateus Pinatti , Alexandre Zirpoli Simões, Carlos Eduardo Vergani, Débora Ferreira Barreto‑Vieira, Marcos Alexandre Nunes da Silva, Milene Dias Miranda, Maria Eduarda Santos Monteiro, Amanda Tucci, Carlos Doñate Buendía, María Gladis Mínguez Vega, Juan Manuel Andrés Bort, Elson Longo.

  SCIENTIFIC REPORTS; Num. 1 Vol. 12 pp. 1-18. (2022). ISSN: 2045-2322

• Polypropylene Modified with Ag-Based Semiconductors as a Potential Material against SARS-CoV-2 and Other Pathogens Article

  Marcelo De Assis , Lara Ribeiro da Silva Kelly, Mariana O. Goncalves, Lucas H. Staffa, Robert S. Paiva, Lais R. Lima, Dyovani Coelho, Lauana F. Almeida, Leonardo N. Moraes, Ieda L. V. Rosa, Lucia Mascaro, Rejane Grotto, Cristina Sousa, Juan Manuel Andrés Bort, Elson Longo, Sandra Cruz.

  ACS Applied Polymer Materials; Num. 10 Vol. 4 pp. 7102-7114. (2022). ISSN: 2637-6105

• Tailoring Bi2MoO6 by Eu3+ incorporation for enhanced photoluminescence emissions Article

  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). ISSN: 0022-2313

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

  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). ISSN: 0925-8388

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

  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). ISSN: 0020-7608

• Formation of Metallic Ag on AgBr by Femtosecond Laser Irradiation Article

  Luís Cabral, Juan Manuel Andrés Bort, Elson Longo, Miguel A. San-Miguel, Edison Z. da Silva.

  PHYSCHEM; Num. 2022 Vol. 2 pp. 179-190. (2022). ISSN: 2673-7167

• Luminescence and structural properties of Ca1-xZrO3:Eux: An experimental and theoretical approach Article

  Marcelo De Assis , Marisa Carvalho de Oliveira, Amanda Fernandes Gouveia, Lara Kelly Ribeiro da Silva , Ieda Lucia Viana Rosa, Renan Augusto Pontes Ribeiro, Juan Manuel Andrés Bort, Elson Longo Da Silva.

  ECLETICA QUIMICA; Num. 1SI Vol. 47 pp. 90-104. (2022). ISSN: 0100-4670

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

  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). ISSN: 2168-0485

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

  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). ISSN: 0008-6223

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

  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 pp. --. (2021). ISSN: 1386-1425

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

  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). ISSN: 0020-1669

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

  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). ISSN: 2155-5435

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

  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 pp. --. (2021). ISSN: 0169-4332

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

  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). ISSN: 0272-8842

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

  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). ISSN: 1022-9760

• Bifunctional W/NH Cuboidal Aminophosphino W3S4 Cluster Hydrides: The Puzzling Behaviour behind the Hydridic-Protonic Interplay Article

  Eva María Guillamón Torres, Tomás Francisco Beltrán Álvarez, Vicente Sixto Safont Villarreal, Carmen E. Castillo, Andrés G. Algarra, María Jesús Fernández-Trujillo, Elena Pedrajas Gual, José Ángel Pino-Chamorro, Manuel G. Basallote, Rosa María Llusar Barelles.

  EUROPEAN JOURNAL OF INORGANIC CHEMISTRY ; Num. 42 Vol. 2021 pp. 4377-4382. (2021). ISSN: 1434-1948

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

  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). ISSN: 0009-2614

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

  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). ISSN: 2079-4991

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

  Amanda Fernandes Gouveia, Lourdes Gracia Edo, Elson Longo, Miguel San Miguel, Juan Manuel Andrés Bort.

  COMPUTATIONAL MATERIALS SCIENCE ; Vol. 188 pp. --. (2021). ISSN: 0927-0256

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

  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). ISSN: 0927-0256

• Protective Face Masks: Current Status and Future Trends Article

  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). ISSN: 1944-8244

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

  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). ISSN: 0020-1669

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

  Beatriz Salesa, Marcelo de Assis, Juan Manuel Andrés Bort, Ángel Serrano-Aroca.

  Biomedicines; Num. 9 Vol. 9 pp. 1-17. (2021). ISSN: 2227-9059

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

  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). ISSN: 1528-7483

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

  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 Gonzalez, 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). ISSN: 1520-6106

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

  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 pp. --. (2020). ISSN: 0925-8388

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

  R.A.C. Amoresi, L. Cichetto, Amanda Fernandes 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 pp. --. (2020). ISSN: 2352-4928

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

  Felipe Lipsky Gonzalez, 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). ISSN: 2046-2069

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

  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 pp. --. (2020). ISSN: 0169-4332

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

  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). ISSN: 2046-2069

• 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 Article

  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). ISSN: 2470-1343

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

  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). ISSN: 1000-1000

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

  M.D. Penha, Amanda Fernandes 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 pp. --. (2020). ISSN: 0025-5408

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

  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 pp. --. (2020). ISSN: 0169-4332

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

  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). ISSN: 0020-1669

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

  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). ISSN: 2470-1343

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

  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; Vol. 111 pp. --. (2020). ISSN: 0928-4931

• Towards a white-emitting phosphor Ca10V6O25 based material Article

  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 pp. --. (2020). ISSN: 0022-2313

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

  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). ISSN: 2470-1343

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

  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). ISSN: 1932-7447

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

  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). ISSN: 2365-6549

• 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 Article

  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). ISSN: 1463-9076

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

  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). ISSN: 2058-9689

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

  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 pp. --. (2020). ISSN: 1432-881X

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

  Ivo M. Pinatti, Amanda Fernandes Gouveia, Carlos Doñate Buendía, María Gladis Mínguez Vega, Juan Manuel Andrés Bort, Elson Longo.

  SCIENTIFIC REPORTS; Num. 1 Vol. 10 pp. 1-14. (2020). ISSN: 2045-2322

Capítols de llibres

• Recent advances in homogenous catalysis by molybdenum sulfide clusters and their reaction mechanisms

  Ana María Gutiérrez Blanco, Juan José Mateu Campos, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, Rosa María Llusar Barelles.

  Inorganic Chemistry in Spain. Academic Press, (2024). ISBN: 9780443313080

• Oxygen defects, morphology, and surface chemistry of metal oxides: a deep insight through a joint experimental and theoretical perspective

  Rafael Aparecido Ciola Amoresi, Ubirajara Coleto Junior, Alexandre Zirpoli Simoes, Leinig Antonio Perazolli, Elson Longo, Juan Manuel Andrés Bort.

  Metal Oxide Defects. Fundamentals, Design, Development and Applications. Elsevier, Amsterdam (Paises Bajos). (2022). ISBN: 9780323855884

Treballs presentats en congressos publicats

• Chemical pressure driving phase transition and morphology in Eu3+-doped KY3F10: An experimental and theoretical insight

  Pablo Serna Gallen, Samantha Custódio Silva Lemos, Lourdes Gracia Edo, Eduardo de Oliveira Gomes, Héctor Beltrán Mir, Eloísa Cordoncillo Cordoncillo, Juan Manuel Andrés Bort.

  18th European Conference on Solid State Chemistry. Pardubice (República Checa)

  University of Pardubice, 2023. ISBN: 9788075604668

Tesis dirigides

• UNRAVELING THE MECHANISM OF CH3CH2OH DEHYDROGENATION ON m-ZrO2(111) SURFACE, Au13 CLUSTER, AND Au13 CLUSTER/m-ZrO2(111) SURFACE: A DFT AND MICROKINETIC MODELING STUDY

  Autoria: Morais, Leonardo Henrique de. Institucions: Universitat Jaume I, Universidade Federal de São Carlos (UFSCar). Data lectura: 16/12/24

  Direcció: Andrés Bort, Juan Manuel; Fernandes Gouveia, Amanda; Alejandro López Castillo

• Avaliação teórica da atividade de formação de espécies reativas de oxigênio sobre fosfato de prata: efeito de morfologia e estrutura eletrônica

  Autoria: Lipsky Gonzalez, Felipe. Institucions: Universitat Jaume I, Universidade Estadual de Campinas. Data lectura: 21/06/24

  Direcció: Andrés Bort, Juan Manuel; San Miguel Barrera, Miguel Angel; Prof. Miguel Ángel San-Miguel Barrera

• Molybdenum sulfide cluster catalysts in hydrogenation and dehydrogenation reactions: a combined theoretical and experimental study

  Autoria: Gutiérrez Blanco, María. Institució: Universitat Jaume I. Data lectura: 25/01/24

  Direcció: Llusar Barelles, Rosa María; Safont Villarreal, Vicente Sixto

• Polipropileno modificado com semiconductores a base de prata: Compósitos com alta potencialidde contra SARS-CoV-2 e outros patógenos

  Autoria: Ribeiro da Silva, Lara Kelly. Institucions: Universitat Jaume I, UNIVERSIDADE FEDERAL DE SAO CARLOS (UFSC). Data lectura: 30/03/23

  Direcció: Andrés Bort, Juan Manuel; Guillamón Torres, Eva María; Ieda Lucia Viana Rosa

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

  Autoria: de Oliveira Gomes, Eduardo. Institució: Universitat Jaume I. Data lectura: 22/12/21

  Direcció: Andrés Bort, Juan Manuel; Gracia Edo, Lourdes

• Desenvolvimento de Novas Tecnologías Baseadas em Materiais Biocidas

  Autoria: De Assis, Marcelo. Institucions: Universitat Jaume I, Universidade Federal de Sao Carlos. Data lectura: 13/08/21

  Direcció: Andrés Bort, Juan Manuel; Guillamón Torres, Eva María; Elson Longo Da Silva

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

  Autoria: Custódio Silva Lemos, Samantha. Institucions: Universitat Jaume I, Universidade Federal de Uberlandia. Data lectura: 29/01/21

  Direcció: Andrés Bort, Juan Manuel; Gracia Edo, Lourdes; Dra. Renata Cristina de Lima y Dr. Iván Sorribes Terrés

Cartera de patents (patents on l'UJI és titular)

COMPÓSITOS DE POLIOLEFINAS E SEMICONDUTORES À BASE DE PRATA COM ALTA ATIVIDADE BIOCIDA

• N. sol·licitud: BR1020210212632
• Data sol·licitud: 22/10/2021
• Data prioritat: 22/10/2021

El propósito de la presente invención es presentar compuestos Polímeros de poliolefina con semiconductores de plata con actividades biocidas. El producto de la presente invención es homogéneamente distributiva y dispersiva y puede ser utilizado para fabricar superficies biocidas seguras, que se puede aplicar a varios equipos y dispositivos económicamente viables para combatir el aumento de pandemias virales y riesgos fatales asociados con virus, bacterias y hongos.

COMPUESTOS BASADOS EN IONES PLATA Y NANOPARTÍCULAS DE PLATA CON ALTA ATIVIDAD ANTIMICROBIANA Y MÉTODO PARA SU OBTENCIÓN

• N. sol·licitud: BR1020190154730
• Data sol·licitud: 26/07/2019
• Data prioritat: 26/07/2019

La presente invención, objeto de la patente presentada conjuntamente por investigadores de la Universidade Federal de São Carlos (UFSCar), Universitat Jaume I de Castellón (UJI) y la Universidad del estado de Campinas (UNICAMP) trata la formación de nanopartículas de plata a partir de una sal de plata (Figura 1), en donde un proceso de reducción genera un material compuesto formado por dicha sal de plata con una segregación en su superficie de nanopartículas de plata metálica. Dicha segregación se consigue mediante irradiando el material precursor con un haz de electrones de alta energía (generados en un microscopio electrónico) o mediante la irradiación con un láser de femtosegundos (Figura 2). De esta manera, la actividad antimicrobiana de la sal tratada mejora de manera notoria con respecto a la sal no irradiada. La sal de plata precursora es un a-wolframato de plata con morfología cúbica sintetizado por reacción de precipitación modificada con surfactante es la que genera mayor actividad antimicrobiana.

Paraules clau

• Química computacional
• estructura i reactivitat química
• ciència dels materials
• nanociència i nanotecnologia
• disseny racional de nous materials i sistemes biològics
• efecte del medi i la pressió
• anàlisi topològica de la densitat electrònica