Publicacions en revistes

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

  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. Científic.

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

  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. Científic.

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

  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. Científic.

• 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

  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. Científic.

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

  Abel Idrice Adjieufack, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. PHYSCHEM. Vol. 2. pp. 207-223. 2022. Científic.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase

  María Teresa Roca Moliner, José Javier Ruiz Pernia, Raquel Castillo Solsona, Mónica Oliva Domínguez, Vicente Moliner Ibáñez. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Num. 40. Vol. 20. pp. 25722-25737. 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• Topological Study of the Late Steps of the Artemisinin Decomposition Process: Modeling the Outcome of the Experimentally Obtained Products

  Pamela Moles Tena, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 2. Vol. 115 . pp. 333-346. 2011. Científic.

• Do Dynamic Effects Play a Significant Role in Enzymatic Catalisis? A Theoretical Analysis of Formate Dehydrogenase

  María Teresa Roca Moliner, Mónica Oliva Domínguez, Raquel Castillo Solsona, Vicente Moliner Ibáñez, Iñaki Tuñón. CHEMISTRY-A EUROPEAN JOURNAL. Num. 37. Vol. 16 . pp. 11399-11411. 2010. Científic.

• A Topological Study of the Decomposition of 6,7,8-Trioxabicyclo (3.2.2)nonane Induced by Fe(II): Modeling the Artemisinin Reaction with Heme

  Pamela Moles Tena, Mónica Oliva Domínguez, Angel Sánchez-González, Vicente Sixto Safont Villarreal. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 2. Vol. 114 . pp. 1163-1173. 2010. 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.

• 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.

• A theoretical study on the decomposition mechanism of artemisinin

  Pamela Moles Tena, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. TETRAHEDRON . Num. 40. Vol. 64 . pp. 9448-9463. 2008. Científic.

• A theoretical study of the catalytic mechanism of formate dehydrogenase

  Raquel Castillo Solsona, Mónica Oliva Domínguez, Sergio Martí Forés, Vicente Moliner Ibáñez. JOURNAL OF PHYSICAL CHEMISTRY B . Num. 32. Vol. 112 . pp. 10012-10022. 2008. Científic.

• Theoretical study of the Fe(II)-catalised artemisinin decomposition in antimalarial activity

  Pamela Moles Tena, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. DRUGS OF THE FUTURE . Vol. 32 . pp. 93-94. 2007. Científic.

• Modelling the Decomposition Mechanism of Artemisinin

  Pamela Moles Tena, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. JOURNAL OF PHYSICAL CHEMISTRY A . Num. 22. Vol. 110 . pp. 7144-7158. 2006. Científic.

• Dependence of Enzyme Reaction Mechanism on Protonation State of Titratable Residues And QM Level Description: Lactate Dehydrogenase

  Silvia Ferrer, Estanislao Silla, Iñaki Tuñon, Mónica Oliva Domínguez, Vicente Moliner Ibáñez, Ian H. Williams. CHEMICAL COMMUNICATIONS . Num. 47. pp. 5873-5875. 2005. Científic.

• Understanding the Acylation Mechanisms of Active-Site Serine Penicillin-Recognizing Proteins: A Molecular Dynamics Simulation Study

  Mónica Oliva Domínguez, Otto Dideberg, Martin J. Field. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS . Num. 1. Vol. 53 . pp. 88-100. 2003. 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• Diastereoselectivity of the Reactions of Organolithium Reagents with protected Erythrulose Oximes

  J.A. Marco, Pedro Miguel Carda Usó, Juan Murga Clausell, Santiago Rodríguez Pastor, Eva Falomir Ventura, Mónica Oliva Domínguez. TETRAHEDRON-ASYMMETRY . Num. 9. pp. 1679-1701. 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

Capítols de llibre

• 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. Ed. Academic Press. 2024. Col·lecció Advances in Inorganic Chemistry, 84. ISBN 9780443313080. 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.

Direcció de tesis

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

  Autoria: Moreno Nascimento, Érica Cristina. Institució: Universitat Jaume I (Espanya). Data lectura: 25/07/17. Direcció: Juan Manuel Andrés Bort, Mónica Oliva Domínguez.

• Estudio teórico del mecanismo animalaria de la artemisinina y sus derivados

  Autoria: Moles Tena, Pamela. Institució: Universitat Jaume I (Espanya). Data lectura: 28/07/11. Direcció: Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez.

Altres congressos

• Mechanistic aspects of molybdenum sulfide cuboidal clusters in hydrogenation chemistry

  Rosa María Llusar Barelles, Juan Manuel Andrés Bort, Mónica Oliva Domínguez, Elena Pedrajas Gual, V.S. Safont, A.G. Algarra, M.G. Basallote, M.J. Fernández Trujillo, J.A. Pino Chamorro. XXXVIII Reunión Bienal de la Sociedad Española de Química. Granada (Espanya). 27-06-2022. Científic. 2022.

• In2O3 multifunctional material: Fundamentals and progress of a versatile semiconductor

  Samantha Custódio Silva Lemos, Eduardo de Oliveira Gomes, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, L. Gracia, R.C. Lima, Juan Manuel Andrés Bort. 12th Congress on Electronic Structure Principles and Applications (ESPA-2022). Vigo (Espanya). 21-06-2022. Científic. 2022.

• Back to curly arrows representation by using BET: towards a deeper understanding of reaction mechanisms

  Vicente Sixto Safont Villarreal, Rosa María Llusar Barelles, Mónica Oliva Domínguez, Eva María Guillamón Torres, Samantha Custódio Silva Lemos, Juan Manuel Andrés Bort. 12th Congress on Electronic Structure Principles and Applications (ESPA-2022). Vigo (Espanya). 21-06-2022. Científic. 2022.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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, Carlos Doñate Buendía, N.G. Macedo, M.M. Teixeira, Elson Longo. V International Conference on Antimicrobial Research (ICAR 2018). Torremolinos (Espanya). 24-05-2018. Científic. 2018.

• 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.

• 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.

• 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.

• Modeling the O1 radical route of the artemisinin decomposition process: a topological study

  Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez, Pamela Moles Tena. Of the World Association of Theoretical and Computational Chemists (WATOC-2011). Santiago de Compostela. 22-07-2011. Científic. 2011.

• A QM/MM study of the reaction mechanism catalyzed by LADH

  Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal, O. Tapia, Vicente Moliner Ibáñez. Of the World Association of Theoretical and Computational Chemists (WATOC-2011). Santiago de Compostela. 17-07-2011. Científic. 2011.

• Theoretical view of formate dehydrogenase mutations.

  Raquel Castillo Solsona, Mónica Oliva Domínguez, Vicente Moliner Ibáñez. World Association of Theoretical and Computational Chemist (WATOC-2011). Santiago de Compostela. 17-07-2011. Científic. 2011.

• A theoretical of the Dynamic Effects in Formate Dehydrogenase.

  Mónica Oliva Domínguez, Raquel Castillo Solsona, M.Roca, Vicente Moliner Ibáñez, I. Tuñón. 7th Congress on Electronic Structure: Principles and Applications. Oviedo. 29-06-2010. Científic. 2010.

• Artemisinin Decomposition prompted by Fe (II)-heme: a QM/MM study focused on antimalarial action

  Pamela Moles Tena, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. Expanding the frontiers of molecular dynamics simulations in biology. Barcelona. 23-11-2009. Científic. 2009.

• Artemisinin Decomposition Induced by Fe(II)-heme: a Theorical Study

  Mónica Oliva Domínguez, Pamela Moles Tena, Vicente Sixto Safont Villarreal. Theorical Chemistry: Modeling reactivity from gas phase to biomolecules and solids. Barcelona. 29-06-2009. Científic. 2009.

• Dynamic Effects in a hydride transfer reaction catalyzed by Formate Dehydrogenase

  María Teresa Roca Moliner, Mónica Oliva Domínguez, Raquel Castillo Solsona, Vicente Moliner Ibáñez, Iñaki Tuñón. Theoretical Chemistry: Modeling Reactivity From Gas Phase To Biomolecules and Solids. Barcelona. 29-06-2009. Científic. 2009.

• Modeling The O2-radical route of The Decomposition Of Artemisinin prompted By Fe(II): A Topological Study

  Pamela Moles Tena, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. Theorical Biophysics International Symposium (Therbio 09). Roscoff. 29-06-2009. Científic. 2009.

• 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.

• Decomposition of 6,7,8-trioxybicyclo[3.2.2]nonane prompted by Fe (II). A model to study the first stages of the decomposition mechanism of artemisinin

  Pamela Moles Tena, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez. Eight Triennial Congress of the World Association of Theoretical and Computacional Chemists. Sidney, Australia. 14-09-2008. Científic. 2008.

• Theoretical study of the Fe(II)-catalysed Artemisinin decomposition in antimalarial activity

  Pamela Moles Tena, Mónica Oliva Domínguez, Vicente Sixto Safont Villarreal. 6th AFMC International Medicinal Chemistry Symposium. Estambul (Turquía). 08-07-2007. Científic. 2007.

• A QM/MM study of the rate limiting step in the Formate Dehydrogenase

  Raquel Castillo Solsona, Mónica Oliva Domínguez, Sergio Martí Forés, Vicente Moliner Ibáñez. Isotopes07. Benicàssim (Spain). 27-05-2007. Científic. 2007.

• 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.

• 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.

• Computational study of Artemisinin decomposition in antimalarial activity

  Pamela Moles Tena, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez. Theoretical Biophysics Symposium. Örebro University, Örebro (Sweden). 28-06-2005. 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 study of the first stages of the Artemisinin antimalarial activity

  Pamela Moles Tena, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez. Electronic Structure Principles and Applications 2004. Valladolid. 15-09-2004. Científic. 2004.

• Estudi teòric de l'activitat farcamològica de l'artemisina

  Pamela Moles Tena, Vicente Sixto Safont Villarreal, Mónica Oliva Domínguez. XX Reunió de la Xarxa de Química Teòrica. Barcelona. 12-07-2004. 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.

• QM/MM study of the acylation mechanism in Penicillin-binding Protein 2x from Streptococcus pneumoniae

  Ramón Crehuet, Mónica Oliva Domínguez, Otto Dideberg, Martin J. Field. Modeling Chemical Reactivity: From Gas-Phase to Solution and Enzymes. Nancy (França). 16-07-2003. 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.

• Theoretical Study of the catalytic mechanism of Active-Site Serine Penicilli-Recognizing Proteins

  Mónica Oliva Domínguez, O. Dideberg, M.J. Field. Molecular Graphics and Modelling Society Model(I)ing 2001. Erlangen, Germany. 16-09-2001. 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

Comités de congresos

• 10th Congress on Electronic Structure: Principles and Applications (ESPA2016). Castellón (Espanya). 28-06-2016. Comité organitzador. Científic.