Profile (CV) of the research teaching staff

Polo Ortiz, Victoriano
Department: Departamento de Química Física
Field: Química Física
Faculty: Facultad de Ciencias

Academic position: Prof. Titular Univ.
ORCID number: 0000-0001-5823-7965

  • Doctor en Química Teórica. Universidad de Gotemburgo. 2002
  • Licenciado en Ciencias Químicas. Universidad de Zaragoza. 1997

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Journal articles

  • Perez-Amigot, Daniel; Taleb, Víctor; Boneta, Sergio; Anoz-Carbonell, Ernesto; Sebastian, María; Velazquez-Campoy, Adrián; Polo, Víctor; Martinez-Julvez, Marta; Medina, Milagros. Towards the competent conformation for catalysis in the ferredoxin-NADP(+) reductase from the Brucella ovis pathogen. BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS. 2019

  • Laplaza, R.; Polo, V.; Contreras-García, J. Localizing electron density errors in density functional theory. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2019

  • Fernández-Alvarez, Francisco J.; Polo, Víctor; García-Orduña, Pilar; Lahoz, Fernando J.; Pérez-Torrente, Jesús J.; Oro, Luis A.; Lalrempuia, Ralte. Synthesis and reactivity at the Ir- Me Tpm platform: from ¿ 1 -: N coordination to ¿ 3 -N-based organometallic chemistry. DALTON TRANSACTIONS. 2019

  • Guzman, J.; Garcia-Orduna, P.; Polo, V.; Lahoz, F.J.; Oro, L.A.; Fernandez-Alvarez, F.J. Ir- catalyzed selective reduction of CO2 to the methoxy or formate level with HSiMe.OSiMe3)2. CATALYSIS SCIENCE & TECHNOLOGY. 2019

  • Minarriz, J.; Velez, A.; Casado , M. A.; Polo, V. Understanding the Reaction Mechanism of the Oxidative Addition of Ammonia by (PXP)Ir(I) Complexes: The role of the X group. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2018

  • Meazza, M.; Polo, V.; Merino, P.; Rios, R. Synergistic catalysis: enantioselective cyclopropanation of alkylidene benzoxazoles by Pd(ii) and secondary amine catalysis. Scope, limitations and mechanistic insight. ORGANIC CHEMISTRY FRONTIERS. 2018

  • Sharpe, R.; Munarriz, J.; Lim, T.; Jiao, Y.; Niemantsverdriet, J.W.; Polo, V.; Gracia, J. Orbital Physics of Perovskites for the Oxygen Evolution Reaction. TOPICS IN CATALYSIS. 2018

  • Iturmendi, A.; Iglesias, M.; Munarriz, J.; Polo, V.; Passarelli, V.; Perez-Torrente, J.J.; Oro, L.A. A highly efficient Ir-catalyst for the solventless dehydrogenation of formic acid: the key role of an N-heterocyclic olefin. GREEN CHEMISTRY. 2018

  • Munarriz, J.; Polo, V.; Gracia, J. On the Role of Ferromagnetic Interactions in Highly Active Mo-Based Catalysts for Ammonia Synthesis. CHEMPHYSCHEM. 2018

  • Hermosilla, P.; López, P.; García-Ordunìa, P.; Lahoz, F.J.; Polo, V.; Casado, M.A. Amido Complexes of Iridium with a PNP Pincer Ligand: Reactivity toward Alkynes and Hydroamination Catalysis. ORGANOMETALLICS. 2018

  • Munárriz, J.; Laplaza, R.; Polo, V. A bonding evolution theory study on the catalytic Noyori hydrogenation reaction. MOLECULAR PHYSICS. 2018

  • Rubio-Pérez, L.; Iglesias, M.; Munárriz, J.; Polo, V.; Passarelli, V.; Pérez-Torrente, J.J.; Oro, L.A. A well-defined NHC-Ir(III) catalyst for the silylation of aromatic C-H bonds: Substrate survey and mechanistic insights. CHEMICAL SCIENCE. 2017

  • Mena, I.; García-Orduña, P.; Polo, V.; Lahoz, F.J.; Casado, M.A.; Oro, L.A. Reactivity of the parent amido complexes of iridium with olefins: C-NH2 bond formation versus C-H activation. DALTON TRANSACTIONS. 2017

  • Iturmendi, Amaia; Iglesias, Manuel; Munárriz, Julen; Polo, Víctor; Pérez-Torrente, Jesús J.; Oro, Luis A. Efficient preparation of carbamates by Rh-catalysed oxidative carbonylation: Unveiling the role of the oxidant. CHEMICAL COMMUNICATIONS. 2017

  • Julián, A.; Guzmán, J.; Jaseer, E.A.; Fernández-Alvarez, F.J.; Royo, R.; Polo, V.; García-Orduña, P.; Lahoz, F.J.; Oro, L.A. Mechanistic Insights on the Reduction of CO2 to Silylformates Catalyzed by Ir-NSiN Species. CHEMISTRY - A EUROPEAN JOURNAL. 2017

  • Gracia, J.; Munarriz, J.; Polo, V.; Sharpe, R.; Jiao, Y.; Niemantsverdriet, J.W.H.; Lim, T. Analysis of the Magnetic Entropy in Oxygen Reduction Reactions Catalysed by Manganite Perovskites. CHEMCATCHEM. 2017

  • Julián, A.; Polo, V.; Fernández-Alvarez, F.J.; Oro, L.A. Iridium-NSiN catalyzed formation of silylphosphinecarboxylates from the reaction of CO2 with P(SiMe3)R2 (R = Ph, Cy). CATALYSIS SCIENCE & TECHNOLOGY. 2017

  • Royes, J.; Polo, V.; Uriel, S.; Oriol, L.; Piñol, M.; Tejedor, R.M. Chiral supramolecular organization from a sheet-like achiral gel: A study of chiral photoinduction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2017

  • Palacios, L.; Meheut, Y.; Galiana-Cameo, M.; Artigas, M.J.; Di Giuseppe, A.; Lahoz, F.J.; Polo, V.; Castarlenas, R.; Pérez-Torrente, J.J.; Oro, L.A. Design of highly selective alkyne hydrothiolation RhI-NHC catalysts: Carbonyl-triggered nonoxidative mechanism. ORGANOMETALLICS. 2017

  • de Julián-Ortiz, J.V.; Verdejo, B.; Polo, V.; Besalú, E.; García-España, E. Molecular rearrangement of an Aza-Scorpiand macrocycle induced by pH: A computational study. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2016

  • Suleiman, R.; Polo, V.; El Ali, B. Alkoxycarbonylation of a, ß-unsaturated amides catalyzed by palladium(ii) complexes: A DFT study of the mechanism. RSC ADVANCES. 2016

  • Garcés, K.;Lalrempuia, R.;Polo, V.;Fernández-Alvarez, F. J.;García-Orduña, P.;Lahoz, F. J.;Pérez-Torrente, J. J.;Oro, L. A. Rhodium-Catalyzed Dehydrogenative Silylation of Acetophenone Derivatives: Formation of Silyl Enol Ethers versus Silyl Ethers. CHEMISTRY - A EUROPEAN JOURNAL. 2016

  • Rubio-Pérez, L.; Jaseer, E. A.; García, N.; Polo, V.; Iglesias, M.; Oro, L. A. Experimental and Computational Studies on the Reactivity and Binding Mode of Thiophene with N-Heterocyclic Carbene Iridium Complexes. ORGANOMETALLICS. 2016

  • Betoré,M. P.;Casado,M. A.;García-Orduña,P.;Lahoz,F. J.;Polo,V.;Oro,L. A. Oxidative Addition of the N-H Bond of Ammonia to Iridium Bis(phosphane) Complexes: A Combined Experimental and Theoretical Study. ORGANOMETALLICS. 2016

  • Iturmendi, Amaia; García, Nestor; Jaseer, E.A; Munárriz, Julen; Sanz Miguel, Pablo J.; Polo, Victor; Iglesias, Manuel; Oro, Luis A. N-Heterocyclic olefins as ancillary ligands in catalysis: A study of their behaviour in transfer hydrogenation reactions. DALTON TRANSACTIONS. 2016

  • Palacios, Laura; Di Giuseppe, Andrea; Artigas, María José; Polo, Victor; Lahoz, Fernando J.; Castarlenas, Ricardo; Pérez-Torrente, Jesús J.; Oro, Luis A. Mechanistic insight into the pyridine enhanced a-selectivity in alkyne hydrothiolation catalysed by quinolinolate–rhodium(I)–N-heterocyclic carbene complexes. CATALYSIS SCIENCE & TECHNOLOGY. 2016

  • Betore, M.P.; Casado, M.A.; Garcia-Orduna, P.; Lahoz, F.J.; Polo, V.; Oro, L.A. 2, 5-Norbornadiene C-C Coupling Reactions Mediated by Iridium Complexes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 2016

  • Polo, Victor; Schrock, Richard; Oro, Luis. A DFT study of the role of water in the rhodium- catalyzed hydrogenation of acetone. CHEMICAL COMMUNICATIONS. 2016

  • Méndez, I.; Rodriguez-Martinez, R.; Polo, V.; Passarelli, V.; Lahoz, F. J.; García-Orduña, P.; Carmona, D. Temperature Dual Enantioselective Control in a Rhodium-Catalyzed Michael-Type Friedel-Crafts Reaction: A Mechanistic Explanation. CHEMISTRY - A EUROPEAN JOURNAL. 2016

  • Betoré, M. Pilar; García-Orduña, P.; Lahoz, Fernando J.; Casado, Migual A.; Polo, Víctor; Oro, Luis A. C–N bond coupling reactions of ammonia with acetone promoted by Iridium and Rhodium complexes: experimental and DFT studies. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 2016

  • Roca-López, D.; Polo, V.; Tejero, T.; Merino, P. Understanding bond formation in polar one-step reactions. Topological analyses of the reaction between nitrones and lithium ynolates. JOURNAL OF ORGANIC CHEMISTRY. 2015

  • Lázaro,G.; Fernández-Alvarez,F. J.; Munárriz,J.; Polo,V.; Iglesias,M.; Pérez-Torrente,J. J.; Oro,L. A. Orthometallation of N-substituents at the NHC ligand of [Rh(Cl)(COD)(NHC)] complexes: Its role in the catalytic hydrosilylation of ketones. CATALYSIS SCIENCE & TECHNOLOGY. 2015

  • Rubio-Pérez, L.; Iglesias, M.; Munárriz, J.; Polo, V.; Sanz Miguel, P. J.; Pérez-Torrente, J. J.; Oro, L. A. A bimetallic iridium(ii) catalyst: [{Ir(IDipp)(H)}2][BF4]2 (IDipp = 1, 3-bis(2, 6-diisopropylphenylimidazol-2-ylidene)). CHEMICAL COMMUNICATIONS. 2015

  • García, N.; Jaseer, E.A.; Munarriz, J.; Sanz Miguel, P.J.; Polo, V.; Iglesias, M.; Oro, L.A. An insight into transfer hydrogenation reactions catalysed by iridium(iii) bis-n-heterocyclic carbenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 2015

  • Lázaro,G.; Polo,V.; Fernández-Alvarez,F. J.; García-Orduña,P.; Lahoz,F. J.; Iglesias,M.; Pérez-Torrente,J. J.; Oro,L. A. Catalytic hydrodechlorination of benzyl chloride promoted by Rh-N-heterocyclic carbene catalysts. CHEMSUSCHEM. 2015

  • Rubio-Pérez, L.; Iglesias, M.; Munárriz, J.; Polo, V.; Pérez-Torrente, J. J.; Oro, L. A. Efficient Rhodium-Catalyzed Multicomponent Reaction for the Synthesis of Novel Propargylamines. CHEMISTRY - A EUROPEAN JOURNAL. 2015

  • Vélez, Ederley; Betoré, M. Pilar; Casado, Miguel A.; Polo, Víctor N-H Activation of Ammonia by [{M(µ-OMe)(cod)}2] (M = Ir, Rh) Complexes: A DFT Study. ORGANOMETALLICS. 2015

  • Popoola, Saheed A.; Jaseer, E. A.; Al-Saadi, Abdulaziz A.; Polo, Victor; Casado, Miguel A.; Oro, Luis A. Iridium complexes as catalysts in the hydrogen transfer of isopropanol to acetophenone: Ligand effects and DFT studies. INORGANICA CHIMICA ACTA. 2015

  • Roca-López, D.; Polo, V.; Tejero, T.; Merino, P. Mechanism Switch in Mannich-Type Reactions: ELF and NCI Topological Analyses of the Reaction between Nitrones and Lithium Enolates. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY. 2015

  • Julian, Alejandro; Polo, Victor; Jaseer, E. A.; Fernandez-Alvarez, Francisco J.; Oro, Luis A.; Solvent-Free Iridium-Catalyzed Reactivity of CO2 with Secondary Amines and Hydrosilanes. CHEMCATCHEM. 2015

  • Iglesias, M.; Iturmendi, A.; Sanz Miguel, P. J.; Polo, V.; Pérez-Torrente, J. J.; Oro, L. A. Tuning PCP-Ir complexes: The impact of an N-heterocyclic olefin. CHEMICAL COMMUNICATIONS. 2015

  • Rubio-Pérez,L; Iglesias,M; Castarlenas,R; Polo,V; Pérez-Torrente,J. J; Oro,L. A. Selective C-H bond functionalization of 2-(2-thienyl)-pyridine by a rhodium N-heterocyclic carbene catalyst. CHEMCATCHEM. 2014

  • Bruña, Sonia; Cuadrado, Isabel; Delgado, Esther; Gómez-García, Carlos J.; Hernández, Diego; Hernández, Elisa; Llusar, Rosa; Martín, Avelino; Menéndez, Nieves; Polo, Victor; Zamora, Félix New insights into the chemistry of di- and trimetallic iron dithiolene derivatives. Structural, Mössbauer, magnetic, electrochemical and theoretical studies. DALTON TRANSACTIONS. 2014

  • Polo,V.; Al-Saadi,A.; Oro,L. A. Theoretical studies on the mechanism of iridium-catalyzed alkene hydrogenation by the cationic complex [IrH2(NCMe)3(PiPr3)]+. ORGANOMETALLICS. 2014

  • Inmaculada Mena, Inmaculada; Casado, Miguel A; Polo Ortíz, Víctor; García-Orduña, Pilar; Lahoz, Fernándo J.; Oro Giral, Luis A. CNH2 Bond Formation Mediated by Iridium Complexes. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2014

  • Polo, Victor; Mena, Inmaculada; Casado, Miguel A.; García-Orduña, Pilar; Lahoz, Fernando J.; Oro, Luis A. P–H activation of secondary phosphanes on a parent amido diiridium complex. DALTON TRANSACTIONS. 2014

  • Garcés, K.; Fernández-Alvarez, F. J.; Polo, V.; Lalrempuia, R.; Pérez-Torrente, J. J.; Oro, L. A. Iridium-catalyzed hydrogen production from hydrosilanes and water. CHEMCATCHEM. 2014

  • González,L.; Gimeno,N.; Tejedor,R. M.; Polo,V.; Ros,M. B.; Uriel,S.; Serrano,J. L. Halogen-bonding complexes based on bis(iodoethynyl)benzene units: A new versatile route to supramolecular materials. CHEMISTRY OF MATERIALS. 2013

  • Rubio-Pérez, Laura; Azpíroz, Ramón; Di Giuseppe, Andrea; Polo, Victor; Castarlenas, Ricardo; Pérez-Torrente, Jesús J; Oro, Luis Antonio. Pyridine-enhanced head-to-tail dimerization of terminal alkynes by a rhodium-N-heterocyclic-carbene catalyst. CHEMISTRY - A EUROPEAN JOURNAL. 2013

  • Calvo, Beatriz; Macías, Ramón; Polo, Víctor; Artigas, María José; Lahoz, Fernando J; Oro, Luis A. Heterolytic H2 activation on a carbene-ligated rhodathiaborane promoted by isonido-nido cage opening. CHEMICAL COMMUNICATIONS. 2013

  • Fernández-Alvarez, Francisco J; Iglesias, Manuel; Oro, Luis A; Polo, Victor. CO2 Activation and Catalysis Driven by Iridium Complexes. CHEMCATCHEM. 2013

  • Palacios, L.; Artigas, M. J.; Polo, V.; Lahoz, F. J.; Castarlenas, R.; Pérez-Torrente, J. J.; Oro, L. A. Hydroxo-rhodium-N-heterocyclic carbene complexes as efficient catalyst precursors for alkyne hydrothiolation. ACS CATALYSIS. 2013

  • Iglesias, M.; Sanz Miguel, P. J.; Polo, V.; Fernández-Alvarez, F. J.; Pérez-Torrente, J. J.; Oro, L. A. An Alternative Mechanistic Paradigm for the ß-Z Hydrosilylation of Terminal Alkynes: The Role of Acetone as a Silane Shuttle. CHEMISTRY - A EUROPEAN JOURNAL. 2013

  • Petrov, P. A.;Naumov, D. Y.;Llusar, R.;Gómez-García, C. J.;Polo, V.;Konchenko, S. N. Synthesis and structure of a paramagnetic Mo3S4 incomplete cuboidal cluster with seven cluster skeletal electrons. DALTON TRANSACTIONS. 2012

  • Alonso, J.L.; Castro, A.;Clemente-Gallardo, J. ;Echenique, P. ; Mazo, J.J.; Polo, V.; Rubio, A.; Zueco, D. Non-adiabatic effects within a single thermally averaged potential energy surface: Thermal expansion and reaction rates of small molecules. JOURNAL OF CHEMICAL PHYSICS. 2012

  • Lalrempuia, R.; Iglesias, M.; Polo, V.; Sanz Miguel, P.J.; Fernández-Alvarez, F.J.; Pérez-Torrente, J.J.; Oro, L.A. Effective Fixation of CO2 by Iridium-Catalysed Hydrosilylation. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2012

  • Iglesias, Manuel; Pérez-Nicolás, María; Sanz Miguel, Pablo J.; Polo Ortiz, Victor; Fernández-Alvarez, Francisco J.; Pérez-Torrente, Jesús J.; Oro, Luis A. . A synthon for a 14-electron Ir( III) species: catalyst for highly selective b -( Z ) hydrosilylation of terminal alkynes. CHEMICAL COMMUNICATIONS. 2012

  • Galbán, Javier; Delgado Camón, Arantzazu; Cebolla, Vicente L.; de Marcos, Susana; Polo, Víctor; Mateos, Elena . Fluorescence Detection by Intensity Change Based Sensors: A Theoretical Model. JOURNAL OF FLUORESCENCE. 2012

  • Di Giuseppe, Andrea; Castarlenas, Ricardo; Pérez-Torrente, Jesús; Crucianelli, Marcello; Polo Ortiz, Victor; Sancho, Rodrigo; Lahoz, Fernando J.; Oro Giral, Luis A. . Ligand-Controlled Regioselectivity in the Hydrothiolation of Alkynes by Rhodium N-Heterocyclic Carbene Catalysts. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 2012

  • Sorribes,I.;Lloret,F.;Waerenborgh,J. C.;Polo,V.;Llusar,R.;Vicent,C. Cubane-type Mo 3FeS 4 4+,5+ complexes containing outer diphosphane ligands: Ligand substitution reactions, spectroscopic studies, and electronic structure. INORGANIC CHEMISTRY. 2012

  • Petrov, P. A.;Virovets, A. V.;Bogomyakov, A. S.;Llusar, R.;Gã›mez-Garcãœa, C. J.;Polo, V.;Konchenko, S. N. . Synthesis, molecular and electronic structure of an incomplete cuboidal Re 3S 4 cluster with an unusual quadruplet ground state. CHEMICAL COMMUNICATIONS. 2012

  • Mena, Inmaculada; Casado, Miguel A.; Polo Ortiz, Victor; Garc. The Dehydrogenation of Alcohols through a Concerted Bimetallic Mechanism Involving an Amido-Bridged Diiridium Complex. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2012

  • Andrés,J.;Berski,S.;Domingo,L. R.;Polo,V.;Silvi,B. Describing the Molecular mechanism of Organic reactions by using topological analysis of Electronic localization function. CURRENT ORGANIC CHEMISTRY. 2011

  • Mena,I.;Casado,M. A.;García-Orduña,P.;Polo,V.;Lahoz,F. J.;Fazal,A.;Oro,L. A. Direct access to parent amido complexes of rhodium and iridium through N-H activation of ammonia. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2011

  • Berski, S.;Sensato, F. R.;Polo, V.;Andrés, J. ;Safont, V. S. Olefin epoxidation by molybdenum peroxo compound: Molecular mechanism characterized by the electron localization function and catastrophe theory. JOURNAL OF PHYSICAL CHEMISTRY A. 2011

  • Di Giuseppe, A.;Castarlenas, R.;Pérez-Torrente, J. J.;Lahoz, F. J.;Polo, V. ;Oro, L. A. Mild and selective H/D exchange at the position of aromatic -olefins by N-heterocyclic carbene-hydride-rhodium catalysts. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2011

  • Cauliez, Pascal; Polo, Victor; Roisnel, Thierry; Llusar, Rosa; Fourmigue, Marc. The thiocyanate anion as a polydentate halogen bond acceptor. CRYSTENGCOMM. 2010

  • Avarvari, Narcis; Kiracki, Kaplan; Llusar, Rosa; Polo, Victor; Sorribes, Ivan; Vicent, Cristian. Hybrid Organic/Inorganic Complexes Based on Electroactive Tetrathiafulvalene-Functionalized Diphosphanes Tethered to C-3-Symmetrized Mo(3)Q(4) (Q = S, Se) Clusters. INORGANIC CHEMISTRY. 2010

  • Llusar, Rosa; Polo, Victor; Velez, Ederley; Vicent, Cristian. Sulfur-Based Redox Reactions in Mo3S74+ and Mo3S44+ Clusters Bearing Halide and 1,2-Dithiolene Ligands: a Mass Spectrometric and Density Functional Theory Study. INORGANIC CHEMISTRY. 2010

  • Poddutoori, Prashanth K.; Pilkington, Melanie; Alberola, Antonio; Polo, Victor; Warren, John E.; Van Der Est, Art. Spin-Spin Interactions in Porphyrin-Based Monoverdazyl Radical Hybrid Spin Systems. INORGANIC CHEMISTRY. 2010

  • Alonso, J. L.; Castro, A.; Echenique, P.; Polo, V.; Rubio, A.; Zueco, D. Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution. NEW JOURNAL OF PHYSICS. 2010

  • Gonzalez-Navarrete, P.;Coto,P. B.;Polo,V.;Andres,J. A Theoretical Study on the Thermal Ring Opening Rearrangement of 1H-Bicyclo[3.1.0]Hexa-3,5-Dien-2-One: A Case of Two State Reactivity. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2009

  • Velez, E.;Alberola,A.;Polo,V. A Density Functional Theory Study of the Magnetic Exchange Coupling in Dinuclear Manganese(II) Inverse Crown Structures. JOURNAL OF PHYSICAL CHEMISTRY A. 2009

  • Gracia, Lourdes; Polo, Victor; Sambrano, Julio R.; Andres, Juan. Theoretical study on the reaction mechanism of VO2+ with propyne in gas phase. JOURNAL OF PHYSICAL CHEMISTRY A. 2008

  • Hernandez-Molina, Rita; Kalinina, Irina V.; Abramov, Pavel A.; Sokolov, Maxim N.; Virovets, Alexandir V.; Platas, Javier G.; Llusar, Rosa; Polo, Victor; Vicent, Cristian; Fedin, Vladimir P. Heterometallic cuboidal clusters M3M ' Q(4) (M = Mo, W; M '= Sn, Pb, As, Sb; Q = S, Se): From coordination compounds to supramolecular adducts. INORGANIC CHEMISTRY. 2008

  • Polo, Victor; Gonzalez-Navarrete, Patricio; Silvi, Bernard; Andres, Juan. An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity S(N)2 reactions. THEORETICAL CHEMISTRY ACCOUNTS. 2008

  • Triguero, Sonia; Llusar, Rosa; Polo, Victor; Fourmigue, Marc. Halogen bonding interactions of sym-triiodotrifluorobenzene with halide anions: A combined structural and theoretical study. CRYSTAL GROWTH & DESIGN. 2008

  • Polo, Victor; Andres, Juan; Berski, Slawomir; Domingo, Luis R.; Silvi, Bernard. Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology. JOURNAL OF PHYSICAL CHEMISTRY A. 2008

  • Llusar, Rosa; Triguero, Sonia; Polo, Victor; Vicent, Cristian; Gomez-Garcia, Carlos J.; Jeannin, Olivier; Fourmigue, Marc. Trinuclear Mo3S7 Clusters Coordinated to Dithiolate or Diselenolate Ligands and Their Use in the Preparation of Magnetic Single Component Molecular Conductors. INORGANIC CHEMISTRY. 2008

  • Alberola, Antonio; Llusar, Rosa; Vicent, Cristian; Andres, Juan; Polo, Victor; Gomez-Garcia, Carlos J. Synthesis and molecular and electronic structures of a series of Mo3CoSe4 cluster complexes with three different metal electron populations. INORGANIC CHEMISTRY. 2008

  • Polo, Victor; Alberola, Antonio; Andres, Juan; Anthony, Jennifer; Pilkington, Melanie. Towards understanding of magnetic interactions within a series of tetrathiafulvalene-pi conjugated-verdazyl diradical cation system: a density functional theory study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2008

  • Chahma, M'hamed; Macnamara, Keely; Van Der Est, Art; Alberola, Antonio; Polo, Victor; Pilkington, Melanie. Synthesis and characterization of a TTF-π-verdazyl radical—a new building block for conducting and/or magnetic systems. NEW JOURNAL OF CHEMISTRY. 2007

  • Tielens, Frederik; Gracia, Lourdes; Polo, Victor; Andres, Juan. A theoretical study on the electronic structure of Au-XO(0,-1,+1) (X = C, N, and O) complexes: Effect of an external electric field. JOURNAL OF PHYSICAL CHEMISTRY A. 2007

  • Polo, Victor; Andres, Juan; Silvi, Bernard. New insights on the bridge carbon-carbon bond in propellanes: A theoretical study based on the analysis of the electron localization function. JOURNAL OF COMPUTATIONAL CHEMISTRY. 2007

  • Frantz, Richard; Guillamon, Eva; Lacour, Jerome; Llusar, Rosa; Polo, Victor; Vicent, Cristian. C-3-symmetric trinuclear molybdenum cluster sulfides: Configurational stability, supramolecular stereocontrol, and absolute configuration assignment. INORGANIC CHEMISTRY. 2007

  • Polo, Victor; Andrés Juan. Lewis acid and substituent effects on the molecular mechanism for the nazarov reaction of penta-1,4-dien-3-one and derivatives. A topological analysis based on the combined use of electron localization function and catastrophe theory. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2007

  • Polo, Victor; Domingo, Luis R.; Andrés, Juan. Better understanding of the ring-cleavage process of cyanocyclopropyl anionic derivatives. A theoretical study based on the electron localization function. JOURNAL OF ORGANIC CHEMISTRY. 2006

  • Ruiz E; Cano J; Alvarez S; Polo V. Reply to "Comment on 'About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error'". JOURNAL OF CHEMICAL PHYSICS. 2006

  • Polo, Victor; Domingo, Luis R.; Andrés, Juan. Toward an Understanding of the Catalytic Role of Hydrogen-Bond Donor Solvents in the Hetero Diels-Alder Reaction Between Acetone and Butadiene Derivative. JOURNAL OF PHYSICAL CHEMISTRY A. 2005

  • Santos, J.C. ; Andres, J. ; Fuentealba, P.; Aizman, A.; Polo V. A Theoretical Study on the reaction mechanism of the Bergman cyclization from the perspective of the electron localization function and catastrophe theory. JOURNAL OF PHYSICAL CHEMISTRY A. 2005

  • Santos, J. C.; Polo, V.; Andrés, J. An electron localization function study of the trimerization of acetylene: Reaction mechanism and development of aromaticity. CHEMICAL PHYSICS LETTERS. 2005

  • Ruiz, E.; Alvarez, S.; Cano, J.; Polo, V. About the Calculation of Exchange Coupling Constants using Density Functional Theory: The Role of the Self-Interaction Error. JOURNAL OF CHEMICAL PHYSICS. 2005

  • Polo, Victor; Andrés, Juan. A Joint Study Based on the Electron Localization Function and Catastrophe Theory of the Chameleonic and Centauric Models for the Cope Rearrangement of 1,5-hexadiene and Its Cyano Derivatives. JOURNAL OF COMPUTATIONAL CHEMISTRY. 2005

  • Polo V; Andres J; Castillo R; Berski S; Silvi B. Understanding the molecular mechanism of the 1,3-dipolar cycloaddition between fulminic acid and acetylene in terms of the electron localization function and catastrophe theory. CHEMISTRY - A EUROPEAN JOURNAL. 2004

  • Polo V; Grafenstein J; Kraka E; Cremer D. Long-range and short-range Coulomb correlation effects as simulated by Hartree-Fock, local density approximation, and generalized gradient approximation exchange functionals. THEORETICAL CHEMISTRY ACCOUNTS. 2003

  • Polo V; Grafenstein J; Kraka E; Cremer D. Influence of the self-interaction error on the structure of the DFT exchange hole. CHEMICAL PHYSICS LETTERS. 2002

  • Polo V; Kraka E; Cremer D. Some thoughts about the stability and reliability of commonly used exchange-correlation functionals - coverage of dynamic and nondynamic correlation effects. THEORETICAL CHEMISTRY ACCOUNTS. 2002

  • Polo V; Kraka E; Cremer D. Electron correlation and the self-interaction error of density functional theory. MOLECULAR PHYSICS. 2002

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