Publicacions en revistes

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

  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. 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.

• 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.

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

  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. 2023. Científic.

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

  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. Científic.

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

  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. 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.

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

  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. 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• Synthesis, Structure, and Gas-Phase Fragmentation of Trinuclear Mo3S4 Clusters Bearing Aminophosphine Ligands: A Combined Experimental and Theoretical Study

  Tomás Francisco Beltrán Álvarez, Vicente Sixto Safont Villarreal, Rosa María Llusar Barelles. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY . Num. 32. pp. 5171-5179. 2016. Científic.

• C3-symmetry Mo3S4 aminophosphino clusters combining three sources of stereogenicity: stereocontrol directed by hydrogen bond interactions and ligand configuration

  Carmina Alfonso Padilla, Marta Feliz, Vicente Sixto Safont Villarreal, Rosa María Llusar Barelles. DALTON TRANSACTIONS. Num. 45. pp. 7829-7835. 2016. 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.

• Synthesis and Structure of Trinuclear W3S4 Clusters Bearing Aminophosphine Ligands and Their Reactivity toward Halides and Pseudohalides

  Tomás Francisco Beltrán Álvarez, J. Angel Pino-Chamorro, . Jesus Fernandez-Trujillo, Vicente Sixto Safont Villarreal, Manuel G. Basallote, Rosa María Llusar Barelles. INORGANIC CHEMISTRY . Num. 2. Vol. 54 . pp. 607-618. 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.

• 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.

• Synthesis. structure, gas phase reactivity and caralytic relevance of trinuclear Mo3S4 clusters bearing terminal hydroxo and hydrosulfido groups

  Tomás Francisco Beltrán Álvarez, Marta Feliz Rodríguez, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Cristian Vicent Barrera. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY . Num. 33. pp. 5797-5805. 2013. Científic.

• Mechanism of the Catalytic Hydrodefluorination of Pentafluoropyridine by Group Six Triangular Cluster Hydrides Containing Phosphines: A Combined Experimental and Theoretica Study

  Tomás Francisco Beltrán Álvarez, Marta Feliz Rodríguez, Rosa María Llusar Barelles, José Antonio Mata Martínez, Vicente Sixto Safont Villarreal. ORGANOMETALLICS . Num. 2. Vol. 30 . pp. 290-297. 2011. Científic.

• Mechanism of the catalytic gas-phase aldehyde production from trinuclear W3S4 complexes bearing W-OEt groups

  Tomás Francisco Beltrán Álvarez, Marta Feliz, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Cristian Vicent Barrera. CATALYSIS TODAY. Num. 1. Vol. 177 . pp. 72-78. 2011. 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.

• 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.

• Theoretical calculations on a series of dinuclear vanadium and niobium clusters

  R. Hernández Molina, P. Gili, M.N. Sokolov, Vicente Sixto Safont Villarreal. INORGANICA CHIMICA ACTA . Num. 1. Vol. 376 . pp. 10-17. 2011. 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.

• The Role of Solvent on the Mechanism of Proton Transfer to Hydride Complexes: The Case of the [W3PdS4H3 (dmpe)3 (C0]+Cubane Cluster

  Andres G. Algarra, Manuel G. Basallote, Marta Feliz Rodríguez, M.Jesús Fernández, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal. CHEMISTRY-A EUROPEAN JOURNAL. Num. 5. Vol. 16 . pp. 1613-1623. 2010. Científic.

• Combined kinetic and DFT studies on the stabilization of the pyramidal form of H3P02 at the heterometal site of [Mo3M'S4(H20)10]4+ clusters (M' = Pd, Ni)

  Andrés G. Algarra, Maria J. Fernández, Vicente Sixto Safont Villarreal, Rita Hernández, Manuel G. Basallote. DALTON TRANSACTIONS. Num. 9. pp. 1579-1586. 2009. Científic.

• Unprecedented Solvent-Assisted Reactivity of Hydrido W3CuS4 Cubane Clusters: The Non-Innocent Behaviour of the Cluster-Core Unit

  Andrés G. Algarra, Marta Feliz Rodríguez, M. Jesús Fernández, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Cristian Vicent Barrera, Manuel G. Basallote. CHEMISTRY-A EUROPEAN JOURNAL. Num. 18. Vol. 15 . pp. 4582-4594. 2009. 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.

• 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.

• 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.

• Catalytic effect of a second H3PO2 in the mechanism of stabilisation of the unstable pyramidal tautomer of H3PO2 coordinated at [Mo3S4M'] clusters (M'=Ni, Pd)

  Andrés G. Algarra, Manuel G. Basallote, María J. Fernández-Trujillo, Rita Hernández-Molina, Vicente Sixto Safont Villarreal. CHEMICAL COMMUNICATIONS . Num. 29. pp. 3071-3073. 2007. Científic.

• Mechanism of the competition between phenyl insertion and ligand reductive elimination on a hindered platinum (IV) cyclometalated complex

  Carlos Gallego, Manuel Martínez, Vicente Sixto Safont Villarreal. ORGANOMETALLICS . Num. 3. Vol. 26 . pp. 527-537. 2007. 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.

• The structure of ([W3Q4X3(dmpe)3]+,Y-) ion pairs (Q=S, Se; X=H, OH, Br; Y=BF4, PF6, dmpe=Me2PCH2PMe2) in dichlorometane solution and the effect of ion-pairing on the kinetics of proton transfer to the

  Andrés G. Algarra, Manuel G. Basallote, M.J. Fernández-Trujillo, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Cristian Vicent Barrera. INORGANIC CHEMISTRY . Num. 15. Vol. 45 . pp. 5774-5784. 2006. Científic.

• New insights into the mechanism of proton transfer to hydride complexes: kinetic and theoretical evidence showing the existence of competitive pathways for the protonation of the clust[W3S4H3(dmpe)3]+

  A. G. Algarra, M.G. Basallote, Marta Feliz Rodríguez, M.J. Fernández Trujillo, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal. CHEMISTRY-A EUROPEAN JOURNAL. Num. 5. Vol. 12 . pp. 1413-1426. 2006. 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.

• 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.

• 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.

• 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 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.

• 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.

• Mechanism of the reaction of the [W3S4H3(dmpe)(3)](+) cluster with acids: Evidence for the acid-promoted substitution of coordinated hydrides and the effect of the attacking species on the kinetics of

  Manuel G. Basallote, Marta Feliz Rodríguez, M.Jesús Fernández-Trujillo, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Santiago Uriel. CHEMISTRY-A EUROPEAN JOURNAL. Num. 6. Vol. 10 . pp. 1463-1471. 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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 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.

• 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.

• 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.

• 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.

• 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.

• 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 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.

• 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 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

Llibres

• 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.

Capítols de llibre

• 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.

• Coneixements previs per a les titulacions de la Universitat Jaume I.

  Carlos Galindo Pastor, Elvira Gual Almarcha, Jesús Lancis Sáez, José Luis Navarro Lizandra, José Manuel Gil Beltrán, Leonor Lapeña Barrachina, Manuel Sanchis López, Margarita Vergara Monedero, María Pilar Jara Jiménez, Vicente Sixto Safont Villarreal. El diseño de planes de estudio en el marco del Espacio Europeo de Educación Superior. Castellón. Ed. Universitat Jaume I. 2007. ISBN 9788480216258. Docent.

• Tècniques d’autoaprenentatge en l’assignatura de “Química Quàntica”

  Marta Feliz Rodríguez, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal. Qualitat educativa i millora docent a l'Espai Europeu d'Educació Superior. Castelló. Ed. Universitat Jaume I. 2006. ISBN 9788480216234. Docent.

• Com es pot afavorir l’aprenentatge en les sessions de pràctiques de química-física al laboratori

  Lourdes Gracia Edo, Marta Feliz Rodríguez, Vicente Sixto Safont Villarreal. Formació del professorat davant la convergència europea. Castellón. Ed. Universitat Jaume I. 2005. ISBN 8480215364. Docent.

Aportacions a congressos

• Coordinación de la docencia en Química entre bachillerato y universidad

  María Angeles Izquierdo Arcusa, Marta Feliz Rodríguez, Gemma Camañes Querol, Jenifer Rubio Magnieto, Vicente Martí Centelles, Raúl Porcar García, Vicente Sixto Safont Villarreal, Miguel Cerezo García, Joaquín Beltrán Arandes, Francisco Galindo Honrubia, Antoni Francesc Roig Navarro, José Antonio Mata Martínez, Armando Beltrán Flors. Experiències de millora i innovació educativa de la Universitat Jaume I (curs 2008/09). Actas de la IX Jornada de Millora Educativa de l'UJI.. Castellón. 27-06-2011. Docent. 2011. Ed. Universitat Jaume I. Experiencias de mejora e innovación educativa de la Universitat Jaume I (curso 2008/2009). ISBN 9788469502990.

Direcció de tesis

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

  Autoria: Gutiérrez Blanco, María. Institució: Universitat Jaume I (Espanya). Data lectura: 25/01/24. Direcció: Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal.

• 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.

• ESTUDIOS TEORICOS DE PROCESOS DE INTERES EN BIOQUIMICA Y QUIMICA ORGANICA.

  Autoria: Oliva Domínguez, Mónica. Institució: Universitat Jaume I (Espanya). Data lectura: 22/07/98. Direcció: Vicente Sixto Safont Villarreal.

• ESTUDIO TEORICO DE LA DESCOMPOSICION DE U-LL-X-AMINOACIDOS. EFECTO DE LOS SUSTITUYENTES Y DEL MEDIO (09-05-96).

  Autoria: Queralt Gimeno, Joaquín Jose. Institució: Universitat Jaume I (Espanya). Data lectura: 19/07/96. Direcció: Juan Manuel Andrés Bort, Vicente Sixto Safont Villarreal.

Altres congressos

• Kinetic and Mechanistic Insights on the Dehydrogenation of Formic Acid Mediated by a MO3S4 Hydride Cluster Catalyst Under Base Free Conditions

  Eva María Guillamón Torres, Rosa María Llusar Barelles, E. Pedrajas, Vicente Sixto Safont Villarreal, Iván Sorribes Terrés, A. G. Algarra, M.J. Fernández-Trujillo, M. G. Basallote. XXXVIII Reunión Bienal de la Sociedad Española de Química. Granada (Espanya). 27-06-2022. 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• 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.

• Synthesis and theoretical study of trinuclear Mo3S4 clusters bearing chiral aminophosphine ligands

  Carmina Alfonso Padilla, Vicente Sixto Safont Villarreal, Rosa María Llusar Barelles. Third EuCheMS Inorganic Chemistry Conference (EuCheMS-2015). Wroclaw (Polònia). 28-06-2015. Científic. 2015.

• Theoretical studies on the nitrobenzene reduction catalyzed by a cubane type Mo3S4 cluster

  Iván Sorribes Terrés, Rosa María Llusar Barelles, M. Ryzhikov, Vicente Sixto Safont Villarreal. III International Workshop on Transition Metal Clusters (IWTMC-III). Benicàssim (Espanya). 06-09-2012. 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.

• Experimental and theoretical study of catalytic C-F bond activation by group six triangular clusters containing phosphines

  Tomás Francisco Beltrán Álvarez, Marta Feliz, Rosa María Llusar Barelles, José Antonio Mata Martínez, Vicente Sixto Safont Villarreal. Hybrid Materials 2011. Strasbourg (França). 06-03-2011. Científic. 2011.

• Catalytic Hydrodefluorination of Pentafluoropyridine by Group Six Triangular Cluster Hydrides Containig Phosphines: A Combined Experimental and Theoretical Study

  Tomás Francisco Beltrán Álvarez, Marta Feliz, Rosa María Llusar Barelles, José Antonio Mata Martínez, Vicente Sixto Safont Villarreal. International Workshop on Transition Metal Clusters-II. Rostock (Alemanya). 30-09-2010. Científic. 2010.

• The role of solvent on the mechanism of proton transfer to hydride complexes: solvation changes upon formation of dihydrogen bonds and solvent coordination

  Andrés G. Algarra, Manuel G. Basallote, Marta Feliz Rodríguez, M.Jesús Fernández, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Cristian Vicent Barrera. IRMG MEETING 2010. Germany. 07-01-2010. 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.

• 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.

• 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.

• 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.

• Modelling the solvent effects on the reaction of [W3PdS4H3 (dmpe)3(C0]+cubane cluster with acids

  Vicente Sixto Safont Villarreal, Marta Feliz Rodríguez, Rosa María Llusar Barelles, Cristian Vicent Barrera, A.G. Algarra, M.G. Basallote, M.J. Fernández. Theoretical Chemistry: Modeling Reactivity From Gas Phase To Biomolecules and Solids. Barcelona. 29-06-2009. Científic. 2009.

• Unprecedented solvent assisted reactivity of hydrido W3CuS4 cubane clusters: the non-innocent behaviour of the cluster-core unit

  Marta Feliz Rodríguez, Andres G. Algarra, Manuel G. Basallote, M.J. Fernández, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Cristian Vicent Barrera. 38h Meeting of the RSC Inorganic Reaction Mechanisms Group (38th IRMGM). Oxford. 04-01-2009. Científic. 2009.

• Mecanismo de estabilización del tautómero piramidal del ácido H3PO2 sobre el clúster [Mo3PdS4(H2O)10]4+: comparación mediante estudios teóricos de la reacción sobre los centros metálicos de Mo y Pd

  A.G. Algarra, M.G. Basallote, M.J. Fernández-Trujillo, R. Hernández-Molina, Vicente Sixto Safont Villarreal. 13ª Reunión Científica Plenaria de Química Inorgánica. Almuñécar, Granada. 16-09-2008. Científic. 2008.

• 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.

• Unexpected Water-Catalyzed Ligand Substitution on Hydrido W3CuS4 Cubane-Type Clusters. A Kinetic and Computational Mechanistic Study

  Marta Feliz Rodríguez, Andres G. Algarra, Manuel G. Basallote, M.Jesús Fernandez, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Cristian Vicent Barrera. International Workshop on Transition Metal Clusters. Rennes. 03-07-2008. Científic. 2008.

• Proton transfer mechanisms in W3Q4 (Q=S, Se) cluster complexes with incomplete cuboidal structures

  Andrés G. Algarra, Manuel G. Basallote, Marta Feliz Rodríguez, M. Jesús Fernandez, Eva María Guillamón Torres, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Cristian Vicent Barrera. 37th/norganic Reaction Mechanisms Group Meeting - 37IRMGM. Barcelona. 09-01-2008. Científic. 2008.

• A theoretical study on the reactivity of [W3CuS4H3Cl(dmpe)3]+ in acetonitrile/water mixtures

  Vicente Sixto Safont Villarreal, Marta Feliz Rodríguez, Rosa María Llusar Barelles, A.G. Algarra, M.J. Fernández-Trujillo, M.G. Basallote. 37th Inorganic Reaction Mechanisms Group Meeting. Barcelona. 09-01-2008. 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.

• Theoretical studies on the effect of ion-pairing on the kinetics of proton transfer to the hydride cluster [W3S4H3(dmpe)3]+

  Vicente Sixto Safont Villarreal, A.G. Algarra, M.G. Basallote, M.J. Fernández-Trujillo, Rosa María Llusar Barelles, Cristian Vicent Barrera. Experiment & Theory in Transition Metal Chemistry: a meeting point. Barcelona (España). 27-09-2006. Científic. 2006.

• 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.

• 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.

• 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.

• 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.

• Mecanismo de reacción del cluster W3S4H3(dmpe)3+ con ácidos: efecto de las especies atacantes sobre la cinética de protonación de las especies metal-hidruro

  Manuel G. Basallote, Marta Feliz Rodríguez, M. Jesús Fernández Trujillo, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Santiago Uriel. Reunión científica de Bioinorgánica 2003. Valencia, España. 16-07-2003. Científic. 2003.

• Mechanistical studies on the protonation of phosphino transition metal hydrides containing [W3Q4] (Q=S or Se)

  Manuel G. Basallote, Marta Feliz Rodríguez, M. Jesús Fernández-Trujillo, Rosa María Llusar Barelles, Vicente Sixto Safont Villarreal, Cristian Vicent Barrera, Santiago Uriel. 7th FIGIPS. Meeting in inorganic chemistry. Lisboa (Portugal). 11-06-2003. 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.

• 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.

• 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.

• 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.

• 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 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.

• 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.

• 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.

• 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.

• 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.

• 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.

Comités de congresos

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

• VII Jornada de Millora Educativa i VI Jornada d'Harmonització Europea de la Universitat Jaume I. Universitat Jaume I. 06-06-2007. Comité científic. Docent.

• VI Jornada de Millora Educativa i V Jornada d´harmonització europea de la Universitat Jaume I. Universitat Jaume I. 05-04-2006. Comité científic. Docent.

• V Jornada de Millora Educativa i IV Jornada d'Harmonització Europea de la Universitat Jaume I. Castelló. 25-01-2005. Comité científic. Docent.

• IV Jornada de Millora Educativa a i III Jornada d'Harmonització Europea de la Universitat Jaume I. Castelló. 29-01-2004. Comité científic. Docent.