| Year |
Citation |
Score |
| 2022 |
Hermosilla P, García-Orduña P, Sanz Miguel PJ, Polo V, Casado MA. Nucleophilic Reactivity at a ═CH Arm of a Lutidine-Based CNC/Rh System: Unusual Alkyne and CO Activation. Inorganic Chemistry. 61: 7120-7129. PMID 35476902 DOI: 10.1021/acs.inorgchem.2c00617 |
0.32 |
|
| 2020 |
Anoz-Carbonell E, Rivero M, Polo V, Velázquez-Campoy A, Medina M. Human riboflavin kinase: Species-specific traits in the biosynthesis of the FMN cofactor. Faseb Journal : Official Publication of the Federation of American Societies For Experimental Biology. PMID 32649804 DOI: 10.1096/Fj.202000566R |
0.316 |
|
| 2020 |
Puerta-Oteo R, Munarriz J, Polo V, Jiménez MV, Pérez-Torrente JJ. Carboxylate-Assisted β‑( Z ) Stereoselective Hydrosilylation of Terminal Alkynes Catalyzed bya Zwitterionic Bis-NHC Rhodium(III) Complex Acs Catalysis. 10: 7367-7380. DOI: 10.1021/Acscatal.0C01582 |
0.371 |
|
| 2020 |
Luque A, Iturmendi A, Rubio-Pérez L, Munárriz J, Polo V, Passarelli V, Iglesias M, Oro LA. Iridium catalysts featuring amine-containing ligands for the dehydrogenation of formic acid Journal of Organometallic Chemistry. 916: 121259. DOI: 10.1016/J.Jorganchem.2020.121259 |
0.348 |
|
| 2019 |
Laplaza R, Polo V, Contreras-Garcia J. A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds. The Journal of Physical Chemistry. A. PMID 31829594 DOI: 10.1021/Acs.Jpca.9B10251 |
0.306 |
|
| 2019 |
Pérez-Amigot D, Taleb V, Boneta S, Anoz-Carbonell E, Sebastián M, Velázquez-Campoy A, Polo V, Martínez-Júlvez M, Medina M. Towards the competent conformation for catalysis in the ferredoxin-NADP reductase from the Brucella ovis pathogen. Biochimica Et Biophysica Acta. Bioenergetics. 148058. PMID 31394095 DOI: 10.1016/J.Bbabio.2019.148058 |
0.322 |
|
| 2019 |
Fernández-Alvarez FJ, Polo V, García-Orduña P, Lahoz FJ, Pérez-Torrente JJ, Oro LA, Lalrempuia R. Synthesis and reactivity at the Ir-MeTpm platform: from κ1-N coordination to κ3-N-based organometallic chemistry. Dalton Transactions. 48: 6455-6463. PMID 30924485 DOI: 10.1039/C9Dt00703B |
0.394 |
|
| 2019 |
Munárriz J, Laplaza R, Polo V. A bonding evolution theory study on the catalytic Noyori hydrogenation reaction Molecular Physics. 117: 1315-1324. DOI: 10.1080/00268976.2018.1542168 |
0.361 |
|
| 2019 |
Guzmán J, García-Orduña P, Polo V, Lahoz FJ, Oro LA, Fernández-Alvarez FJ. Ir-catalyzed selective reduction of CO2 to the methoxy or formate level with HSiMe(OSiMe3)2 Catalysis Science & Technology. 9: 2858-2867. DOI: 10.1039/C8Cy02353K |
0.318 |
|
| 2019 |
Azpíroz R, Di Giuseppe A, Urriolabeitia A, Passarelli V, Polo V, Pérez-Torrente JJ, Oro LA, Castarlenas R. Hydride–Rhodium(III)-N-Heterocyclic Carbene Catalyst for Tandem Alkylation/Alkenylation via C–H Activation Acs Catalysis. 9: 9372-9386. DOI: 10.1021/Acscatal.9B01233 |
0.421 |
|
| 2019 |
Ojeda‐Amador AI, Munarriz J, Alamán‐Valtierra P, Polo V, Puerta‐Oteo R, Jiménez MV, Fernández‐Alvarez FJ, Pérez‐Torrente JJ. Mechanistic Insights on the Functionalization of CO2 with Amines and Hydrosilanes Catalyzed by a Zwitterionic Iridium Carboxylate-Functionalized Bis-NHC Catalyst Chemcatchem. 11: 5524-5535. DOI: 10.1002/Cctc.201901687 |
0.314 |
|
| 2018 |
Munarriz J, Polo V, Gracia J. On the Role of Ferromagnetic Interactions in Highly Active Mo-Based Catalysts for Ammonia Synthesis. Chemphyschem. 19: 2843-2847. PMID 30137677 DOI: 10.1002/Cphc.201800633 |
0.364 |
|
| 2018 |
Munárriz J, Vélez E, Casado MA, 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. 20: 1105-1113. PMID 29238771 DOI: 10.1039/C7Cp07453K |
0.431 |
|
| 2018 |
Iturmendi A, Iglesias M, Munarriz J, Polo V, Passarelli V, Pérez-Torrente JJ, Oro LA. A highly efficient Ir-catalyst for the solventless dehydrogenation of formic acid: the key role of an N-heterocyclic olefin Green Chemistry. 20: 4875-4879. DOI: 10.1039/C8Gc02794C |
0.367 |
|
| 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. 5: 806-812. DOI: 10.1039/C7Qo00858A |
0.361 |
|
| 2018 |
Hermosilla P, López P, García-Orduña P, Lahoz FJ, Polo V, Casado MA. Amido Complexes of Iridium with a PNP Pincer Ligand: Reactivity toward Alkynes and Hydroamination Catalysis Organometallics. 37: 2618-2629. DOI: 10.1021/Acs.Organomet.8B00365 |
0.373 |
|
| 2018 |
Sharpe R, Munarriz J, Lim T, Jiao Y, Niemantsverdriet JW, Polo V, Gracia J. Orbital physics of perovskites for the oxygen evolution reaction Topics in Catalysis. 61: 267-275. DOI: 10.1007/S11244-018-0895-4 |
0.346 |
|
| 2017 |
Rubio-Pérez L, Iglesias M, Munárriz J, Polo V, Passarelli V, Pérez-Torrente JJ, Oro LA. A well-defined NHC-Ir(iii) catalyst for the silylation of aromatic C-H bonds: substrate survey and mechanistic insights. Chemical Science. 8: 4811-4822. PMID 28959403 DOI: 10.1039/C6Sc04899D |
0.419 |
|
| 2017 |
Mena I, García-Orduña P, Polo V, Lahoz FJ, Casado MA, Oro LA. Reactivity of the parent amido complexes of iridium with olefins: C-NH2 bond formation versus C-H activation. Dalton Transactions (Cambridge, England : 2003). PMID 28820211 DOI: 10.1039/C7Dt01924F |
0.411 |
|
| 2017 |
Oro LA, Julián A, Guzmán J, Jaseer EA, Fernández-Alvarez F, Royo R, Polo V, García Orduña MP, Lahoz F. Mechanistic Insights on the Reduction of CO2 to Silylformates Catalyzed by Ir-NSiN Species. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28644915 DOI: 10.1002/Chem.201702246 |
0.391 |
|
| 2017 |
Julián A, Polo V, Fernández-Alvarez FJ, Oro LA. Iridium–NSiN catalyzed formation of silylphosphinecarboxylates from the reaction of CO2 with P(SiMe3)R2 (R = Ph, Cy) Catalysis Science & Technology. 7: 1372-1378. DOI: 10.1039/C7Cy00115K |
0.364 |
|
| 2017 |
Palacios L, Meheut Y, Galiana-Cameo M, Artigas MJ, Di Giuseppe A, Lahoz FJ, Polo V, Castarlenas R, Pérez-Torrente JJ, Oro LA. Design of Highly Selective Alkyne Hydrothiolation RhI-NHC Catalysts: Carbonyl-Triggered Nonoxidative Mechanism Organometallics. 36: 2198-2207. DOI: 10.1021/Acs.Organomet.7B00251 |
0.404 |
|
| 2017 |
Gracia J, Munarriz J, Polo V, Sharpe R, Jiao Y, Niemantsverdriet JW(, Lim T. Analysis of the Magnetic Entropy in Oxygen Reduction Reactions Catalysed by Manganite Perovskites Chemcatchem. 9: 3358-3363. DOI: 10.1002/Cctc.201700302 |
0.327 |
|
| 2016 |
Polo V, Schrock RR, Oro LA. A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone. Chemical Communications (Cambridge, England). PMID 27841377 DOI: 10.1039/C6Cc07875C |
0.318 |
|
| 2016 |
Garcés K, Lalrempuia R, Polo V, Fernández‐Alvarez FJ, García‐Orduña P, Lahoz FJ, Pérez‐Torrente JJ, Oro LA. Rhodium‐Catalyzed Dehydrogenative Silylation of Acetophenone Derivatives: Formation of Silyl Enol Ethers versus Silyl Ethers Chemistry: a European Journal. 22: 14717-14729. PMID 27553810 DOI: 10.1002/Chem.201602760 |
0.406 |
|
| 2016 |
Iturmendi A, García N, Jaseer EA, Munárriz J, Sanz Miguel PJ, Polo V, Iglesias M, Oro LA. N-Heterocyclic olefins as ancillary ligands in catalysis: a study of their behaviour in transfer hydrogenation reactions. Dalton Transactions (Cambridge, England : 2003). PMID 27472896 DOI: 10.1039/C6Dt02571D |
0.441 |
|
| 2016 |
Méndez I, Rodríguez R, Polo V, Passarelli V, Lahoz FJ, García-Orduña P, Carmona D. Temperature Dual Enantioselective Control in a Rhodium-Catalyzed Michael-Type Friedel-Crafts Reaction: A Mechanistic Explanation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27345293 DOI: 10.1002/Chem.201601301 |
0.392 |
|
| 2016 |
Palacios L, Di Giuseppe A, Artigas MJ, Polo V, Lahoz FJ, Castarlenas R, Pérez-Torrente JJ, Oro LA. Mechanistic insight into the pyridine enhanced α-selectivity in alkyne hydrothiolation catalysed by quinolinolate–rhodium(i)–N-heterocyclic carbene complexes Catalysis Science & Technology. 6: 8548-8561. DOI: 10.1039/C6Cy01884J |
0.328 |
|
| 2016 |
Suleiman R, Polo V, El Ali B. Alkoxycarbonylation of α,β-unsaturated amides catalyzed by palladium(ii) complexes: A DFT study of the mechanism Rsc Advances. 6: 8440-8448. DOI: 10.1039/C5Ra26600A |
0.396 |
|
| 2016 |
Betoré MP, Casado MA, García-Orduña P, Lahoz FJ, Polo V, Oro LA. Oxidative Addition of the N–H Bond of Ammonia to Iridium Bis(phosphane) Complexes: A Combined Experimental and Theoretical Study Organometallics. 35: 720-731. DOI: 10.1021/Acs.Organomet.5B01014 |
0.407 |
|
| 2016 |
Rubio-Pérez L, Jaseer EA, García N, Polo V, Iglesias M, Oro LA. Experimental and Computational Studies on the Reactivity and Binding Mode of Thiophene with N-Heterocyclic Carbene Iridium Complexes Organometallics. 35: 569-578. DOI: 10.1021/Acs.Organomet.5B00995 |
0.383 |
|
| 2016 |
Betoré MP, García‐Orduña P, Lahoz FJ, Casado MA, Polo V, Oro LA. 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: 5347-5355. DOI: 10.1002/Ejic.201600925 |
0.353 |
|
| 2016 |
Betoré MP, Casado MA, García‐Orduña P, Lahoz FJ, Polo V, Oro LA. 2,5‐Norbornadiene C–C Coupling Reactions Mediated by Iridium Complexes European Journal of Inorganic Chemistry. 2016: 3489-3499. DOI: 10.1002/Ejic.201600336 |
0.345 |
|
| 2015 |
Rubio-Pérez L, Iglesias M, Munárriz J, Polo V, Pérez-Torrente JJ, Oro LA. Efficient Rhodium-Catalyzed Multicomponent Reaction for the Synthesis of Novel Propargylamines. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 17701-7. PMID 26490447 DOI: 10.1002/Chem.201502993 |
0.407 |
|
| 2015 |
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. The Journal of Organic Chemistry. 80: 4076-83. PMID 25803829 DOI: 10.1021/Acs.Joc.5B00413 |
0.396 |
|
| 2015 |
Iglesias M, Iturmendi A, Sanz Miguel PJ, Polo V, Pérez-Torrente JJ, Oro LA. Tuning PCP-Ir complexes: The impact of an N-heterocyclic olefin Chemical Communications. 51: 12431-12434. DOI: 10.1039/C5Cc04287A |
0.363 |
|
| 2015 |
Rubio-Pérez L, Iglesias M, Munárriz J, Polo V, Sanz Miguel PJ, Pérez-Torrente JJ, Oro LA. A bimetallic iridium(ii) catalyst: [{Ir(IDipp)(H)}2][BF4]2 (IDipp = 1,3-bis(2,6-diisopropylphenylimidazol-2-ylidene)) Chemical Communications. 51: 9860-9863. DOI: 10.1039/C5Cc03296B |
0.349 |
|
| 2015 |
Lázaro G, Fernández-Alvarez FJ, Munárriz J, Polo V, Iglesias M, Pérez-Torrente JJ, Oro LA. Orthometallation of N-substituents at the NHC ligand of [Rh(Cl)(COD)(NHC)] complexes: Its role in the catalytic hydrosilylation of ketones Catalysis Science and Technology. 5: 1878-1887. DOI: 10.1039/C4Cy01556H |
0.346 |
|
| 2015 |
Vélez E, Betoré MP, Casado MA, Polo V. N-H Activation of Ammonia by [{M(μ-OMe)(cod)}2] (M = Ir, Rh) Complexes: A DFT Study Organometallics. 34: 3959-3966. DOI: 10.1021/Acs.Organomet.5B00419 |
0.39 |
|
| 2015 |
Popoola SA, Jaseer EA, Al-Saadi AA, Polo V, Casado MA, Oro LA. Iridium complexes as catalysts in the hydrogen transfer of isopropanol to acetophenone: Ligand effects and DFT studies Inorganica Chimica Acta. 436: 146-151. DOI: 10.1016/J.Ica.2015.07.031 |
0.405 |
|
| 2015 |
Roca-Lõpez 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: 4143-4152. DOI: 10.1002/Ejoc.201500447 |
0.301 |
|
| 2015 |
García N, Jaseer EA, Munarriz J, Sanz Miguel PJ, Polo V, Iglesias M, Oro LA. An Insight into Transfer Hydrogenation Reactions Catalysed by Iridium(III) Bis-N-heterocyclic Carbenes European Journal of Inorganic Chemistry. 2015: 4388-4395. DOI: 10.1002/Ejic.201500853 |
0.309 |
|
| 2015 |
Lázaro G, Polo V, Fernández-Alvarez FJ, García-Orduña P, Lahoz FJ, Iglesias M, Pérez-Torrente JJ, Oro LA. Catalytic hydrodechlorination of benzyl chloride promoted by Rh-N-heterocyclic carbene catalysts Chemsuschem. 8: 495-503. DOI: 10.1002/Cssc.201403036 |
0.31 |
|
| 2015 |
Julián A, Polo V, Jaseer EA, Fernández-Alvarez FJ, Oro LA. Solvent-Free Iridium-Catalyzed Reactivity of CO2 with Secondary Amines and Hydrosilanes Chemcatchem. 7: 3895-3902. DOI: 10.1002/Cctc.201500651 |
0.387 |
|
| 2014 |
Bruña S, Cuadrado I, Delgado E, Gómez-García CJ, Hernández D, Hernández E, Llusar R, Martín A, Menéndez N, Polo V, Zamora F. New insights into the chemistry of di- and trimetallic iron dithiolene derivatives. Structural, Mössbauer, magnetic, electrochemical and theoretical studies. Dalton Transactions (Cambridge, England : 2003). 43: 13187-95. PMID 25027173 DOI: 10.1039/C4Dt01462F |
0.363 |
|
| 2014 |
Mena I, Casado MA, Polo V, García-Orduña P, Lahoz FJ, Oro LA. P-H activation of secondary phosphanes on a parent amido diiridium complex. Dalton Transactions (Cambridge, England : 2003). 43: 1609-19. PMID 24217335 DOI: 10.1039/C3Dt52911H |
0.385 |
|
| 2014 |
Polo V, Al-Saadi AA, Oro LA. Theoretical studies on the mechanism of iridium-catalyzed alkene hydrogenation by the cationic complex [IrH2(NCMe)3(PiPr3)]+ Organometallics. 33: 5156-5163. DOI: 10.1021/Om500361E |
0.429 |
|
| 2014 |
Rubio-Pérez L, Iglesias M, Castarlenas R, Polo V, Pérez-Torrente JJ, Oro LA. Selective C-H bond functionalization of 2-(2-thienyl)-pyridine by a rhodium N-heterocyclic carbene catalyst Chemcatchem. 6: 3192-3199. DOI: 10.1002/Cctc.201402507 |
0.328 |
|
| 2013 |
Rubio-Pérez L, Azpíroz R, Di Giuseppe A, Polo V, Castarlenas R, Pérez-Torrente JJ, Oro LA. Pyridine-enhanced head-to-tail dimerization of terminal alkynes by a rhodium-N-heterocyclic-carbene catalyst. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 15304-14. PMID 24114872 DOI: 10.1002/Chem.201302079 |
0.411 |
|
| 2013 |
Palacios L, Artigas MJ, Polo V, Lahoz FJ, Castarlenas R, Pérez-Torrente JJ, Oro LA. Hydroxo-rhodium-N-heterocyclic carbene complexes as efficient catalyst precursors for alkyne hydrothiolation Acs Catalysis. 3: 2910-2919. DOI: 10.1021/Cs400739Y |
0.415 |
|
| 2013 |
González L, Gimeno N, Tejedor RM, Polo V, Ros MB, Uriel S, Serrano JL. Halogen-bonding complexes based on bis(iodoethynyl)benzene units: A new versatile route to supramolecular materials Chemistry of Materials. 25: 4503-4510. DOI: 10.1021/Cm401849F |
0.376 |
|
| 2012 |
Sorribes I, Lloret F, Waerenborgh JC, Polo V, Llusar R, Vicent C. Cubane-type Mo3FeS4 4+,5+ complexes containing outer diphosphane ligands: Ligand substitution reactions, spectroscopic studies, and electronic structure Inorganic Chemistry. 51: 10512-10521. PMID 23009632 DOI: 10.1021/Ic300368Z |
0.358 |
|
| 2012 |
Di Giuseppe A, Castarlenas R, Pérez-Torrente JJ, Crucianelli M, Polo V, Sancho R, Lahoz FJ, Oro LA. Ligand-controlled regioselectivity in the hydrothiolation of alkynes by rhodium N-heterocyclic carbene catalysts Journal of the American Chemical Society. 134: 8171-8183. PMID 22536797 DOI: 10.1021/Ja300396H |
0.44 |
|
| 2012 |
Iglesias M, Pérez-Nicolás M, Miguel PJS, Polo V, Fernández-Alvarez FJ, Pérez-Torrente JJ, Oro LA. A synthon for a 14-electron Ir(iii) species: Catalyst for highly selective β-(Z) hydrosilylation of terminal alkynes Chemical Communications. 48: 9480-9482. DOI: 10.1039/C2Cc34931K |
0.331 |
|
| 2011 |
Andrés J, Berski S, Domingo LR, Polo V, Silvi B. Describing the Molecular mechanism of Organic reactions by using topological analysis of Electronic localization function Current Organic Chemistry. 15: 3566-3575. DOI: 10.2174/138527211797636156 |
0.373 |
|
| 2011 |
Berski S, Sensato FR, Polo V, Andrés J, Safont VS. Olefin epoxidation by molybdenum peroxo compound: Molecular mechanism characterized by the electron localization function and catastrophe theory Journal of Physical Chemistry A. 115: 514-522. DOI: 10.1021/Jp108440F |
0.395 |
|
| 2010 |
Avarvari N, Kiracki K, Llusar R, Polo V, Sorribes I, Vicent C. Hybrid organic/inorganic complexes based on electroactive tetrathiafulvalene-functionalized diphosphanes tethered to C3- symmetrized Mo3Q4 (Q = S, Se) Clusters Inorganic Chemistry. 49: 1894-1904. PMID 20085305 DOI: 10.1021/Ic902244M |
0.347 |
|
| 2010 |
Cauliez P, Polo V, Roisnel T, Llusar R, Fourmigué M. The thiocyanate anion as a polydentate halogen bond acceptor Crystengcomm. 12: 558-566. DOI: 10.1039/B913559F |
0.341 |
|
| 2009 |
Alberola A, Vélez E, Polo V. A density functional theory study of the magnetic exchange coupling in dinuclear manganese(ii) inverse crown structures Journal of Physical Chemistry A. 113: 14008-14013. PMID 20000388 DOI: 10.1021/Jp907200U |
0.342 |
|
| 2009 |
González-Navarrete P, Coto PB, Polo V, Andrés 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. 11: 7189-7196. DOI: 10.1039/B906404D |
0.333 |
|
| 2008 |
Llusar R, Triguero S, Polo V, Vicent C, Gómez-García CJ, Jeannin O, Fourmigué M. Trinuclear Mo3S7 clusters coordinated to dithiolate or diselenolate ligands and their use in the preparation of magnetic single component molecular conductors. Inorganic Chemistry. 47: 9400-9409. PMID 18808110 DOI: 10.1021/Ic8009546 |
0.305 |
|
| 2008 |
Polo V, Andres J, Berski S, Domingo LR, Silvi B. Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology. The Journal of Physical Chemistry. A. 112: 7128-36. PMID 18557601 DOI: 10.1021/Jp801429M |
0.382 |
|
| 2008 |
Alberola A, Llusar R, Vicent C, Andrés J, Polo V, Gómez-García CJ. Synthesis and Molecular and Electronic Structures of a Series of Mo3CoSe4 Cluster Complexes with Three Different Metal Electron Populations Inorganic Chemistry. 47: 3661-3668. PMID 18355047 DOI: 10.1021/Ic7022083 |
0.37 |
|
| 2008 |
Gracia L, Polo V, Sambrano JR, Andres J. Theoretical study on the reaction mechanism of VO2+ with propyne in gas phase. Journal of Physical Chemistry A. 112: 1808-1816. PMID 18251530 DOI: 10.1021/Jp7109548 |
0.367 |
|
| 2008 |
Hernandez-Molina R, Kalinina IV, Abramov PA, Sokolov MN, Virovets AV, Platas JG, Llusar R, Polo V, Vicent C, Fedin VP. Heterometallic Cuboidal Clusters M3M‘Q4 (M = Mo, W; M‘= Sn, Pb, As, Sb; Q = S, Se): From Coordination Compounds to Supramolecular Adducts Inorganic Chemistry. 47: 306-314. PMID 18069825 DOI: 10.1021/Ic701581U |
0.333 |
|
| 2008 |
Triguero S, Llusar R, Polo V, Fourmigué M. Halogen Bonding Interactions of sym-Triiodotrifluorobenzene with Halide Anions : A Combined Structural and Theoretical Study Crystal Growth & Design. 8: 2241-2247. DOI: 10.1021/Cg7008489 |
0.37 |
|
| 2008 |
Polo V, Gonzalez-Navarrete P, Silvi B, Andres J. An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions Theoretical Chemistry Accounts. 120: 341-349. DOI: 10.1007/S00214-008-0427-6 |
0.404 |
|
| 2007 |
Polo V, Andrés J. 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. 3: 816-823. PMID 26627401 DOI: 10.1021/Ct7000304 |
0.394 |
|
| 2007 |
Tielens F, Gracia L, Polo V, Andrés J. 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. The Journal of Physical Chemistry. A. 111: 13255-63. PMID 18020318 DOI: 10.1021/Jp076089D |
0.321 |
|
| 2007 |
Frantz R, Guillamón E, Lacour J, Llusar R, Polo V, Vicent C. C3-symmetric trinuclear molybdenum cluster sulfides: configurational stability, supramolecular stereocontrol, and absolute configuration assignment. Inorganic Chemistry. 46: 10717-23. PMID 17985875 DOI: 10.1021/Ic701522P |
0.313 |
|
| 2007 |
Polo V, Andres J, Silvi B. 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. 28: 857-64. PMID 17238174 DOI: 10.1002/Jcc.20615 |
0.338 |
|
| 2006 |
Polo V, Domingo LR, Andrés J. Better understanding of the ring-cleavage process of cyanocyclopropyl anionic derivatives. A theoretical study based on the electron localization function. The Journal of Organic Chemistry. 71: 754-62. PMID 16408990 DOI: 10.1021/Jo052117H |
0.363 |
|
| 2005 |
Santos JC, Andres J, Aizman A, Fuentealba P, Polo V. A theoretical study on the reaction mechanism for the bergman cyclization from the perspective of the electron localization function and catastrophe theory. The Journal of Physical Chemistry. A. 109: 3687-93. PMID 16839035 DOI: 10.1021/Jp0441947 |
0.389 |
|
| 2005 |
Polo V, Domingo LR, Andrés J. Toward an understanding of the catalytic role of hydrogen-bond donor solvents in the hetero-Diels-Alder reaction between acetone and butadiene derivative. The Journal of Physical Chemistry. A. 109: 10438-44. PMID 16833341 DOI: 10.1021/Jp054048G |
0.394 |
|
| 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. 123: 164110-164110. PMID 16268684 DOI: 10.1063/1.2085171 |
0.323 |
|
| 2005 |
Polo V, Andrés J. 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. 26: 1427-1437. PMID 16082660 DOI: 10.1002/Jcc.20272 |
0.396 |
|
| 2005 |
Santos JC, Polo V, Andrés J. An electron localization function study of the trimerization of acetylene: Reaction mechanism and development of aromaticity Chemical Physics Letters. 406: 393-397. DOI: 10.1016/J.Cplett.2005.02.102 |
0.388 |
|
| 2004 |
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 (Weinheim An Der Bergstrasse, Germany). 10: 5165-72. PMID 15372667 DOI: 10.1002/Chem.200400161 |
0.399 |
|
| 2003 |
Polo V, Gräfenstein 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. 109: 22-35. DOI: 10.1007/S00214-002-0398-Y |
0.305 |
|
| 2002 |
Polo V, Kraka E, Cremer D. Electron correlation and the self-interaction error of density functional theory Molecular Physics. 100: 1771-1790. DOI: 10.1080/00268970110111788 |
0.333 |
|
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