| About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error E Ruiz, S Alvarez, J Cano, V Polo The Journal of chemical physics 123 (16), 2005 | 372 | 2005 |
| Electron correlation and the self-interaction error of density functional theory V Polo, E Kraka, D Cremer Molecular Physics 100 (11), 1771-1790, 2002 | 277 | 2002 |
| Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology V Polo, J Andres, S Berski, LR Domingo, B Silvi The Journal of Physical Chemistry A 112 (31), 7128-7136, 2008 | 192 | 2008 |
| Ligand-controlled regioselectivity in the hydrothiolation of alkynes by rhodium N-heterocyclic carbene catalysts A Di Giuseppe, R Castarlenas, JJ Pérez-Torrente, M Crucianelli, V Polo, ... Journal of the American Chemical Society 134 (19), 8171-8183, 2012 | 176 | 2012 |
| Effective fixation of CO2 by iridium-catalyzed hydrosilylation R Lalrempuia, M Iglesias, V Polo, PJ Sanz Miguel, FJ Fernández-Alvarez, ... Wiley-VCH, 2012 | 148 | 2012 |
| Implicit and explicit coverage of multi-reference effects by density functional theory D Cremer, M Filatov, V Polo, E Kraka, S Shaik International Journal of Molecular Sciences 3 (6), 604-638, 2002 | 138 | 2002 |
| Some thoughts about the stability and reliability of commonly used exchange–correlation functionals–coverage of dynamic and nondynamic correlation effects V Polo, E Kraka, D Cremer Theoretical Chemistry Accounts 107, 291-303, 2002 | 131 | 2002 |
| Long-range and short-range Coulomb correlation effects as simulated by Hartree–Fock, local density approximation, and generalized gradient approximation exchange functionals V Polo, J Gräfenstein, E Kraka, D Cremer Theoretical Chemistry Accounts 109, 22-35, 2003 | 116 | 2003 |
| 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 V Polo, J Andres, R Castillo, S Berski, B Silvi Chemistry–A European Journal 10 (20), 5165-5172, 2004 | 115 | 2004 |
| Mild and selective H/D exchange at the β position of aromatic α-olefins by N-heterocyclic carbene-hydride-rhodium catalysts A Giuseppe, R Castarlenas, JJ Pérez-Torrente, FJ Lahoz, V Polo, LA Oro Wiley-VCH, 2011 | 90 | 2011 |
| Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function J Andres, S Berski, L R Domingo, V Polo, B Silvi Current Organic Chemistry 15 (20), 3566-3575, 2011 | 88 | 2011 |
| Influence of the self-interaction error on the structure of the DFT exchange hole V Polo, J Gräfenstein, E Kraka, D Cremer Chemical physics letters 352 (5-6), 469-478, 2002 | 87 | 2002 |
| An Alternative Mechanistic Paradigm for the β‐Z Hydrosilylation of Terminal Alkynes: The Role of Acetone as a Silane Shuttle M Iglesias, PJ Sanz Miguel, V Polo, FJ Fernández‐Alvarez, ... Chemistry–A European Journal 19 (51), 17559-17566, 2013 | 82 | 2013 |
| Halogen-bonding complexes based on bis (iodoethynyl) benzene units: A new versatile route to supramolecular materials L González, N Gimeno, RM Tejedor, V Polo, MB Ros, S Uriel, JL Serrano Chemistry of Materials 25 (22), 4503-4510, 2013 | 79 | 2013 |
| Halogen Bonding Interactions of sym-Triiodotrifluorobenzene with Halide Anions: A Combined Structural and Theoretical Study S Triguero, R Llusar, V Polo, M Fourmigué Crystal Growth and Design 8 (7), 2241-2247, 2008 | 78 | 2008 |
| Towards understanding of magnetic interactions within a series of tetrathiafulvalene–π conjugated-verdazyl diradical cation system: A density functional theory study V Polo, A Alberola, J Andres, J Anthony, M Pilkington Physical Chemistry Chemical Physics 10 (6), 857-864, 2008 | 76 | 2008 |
| The thiocyanate anion as a polydentate halogen bond acceptor P Cauliez, V Polo, T Roisnel, R Llusar, M Fourmigué CrystEngComm 12 (2), 558-566, 2010 | 74 | 2010 |
| A synthon for a 14-electron Ir (III) species: catalyst for highly selective β-(Z) hydrosilylation of terminal alkynes M Iglesias, M Pérez-Nicolás, PJS Miguel, V Polo, FJ Fernández-Alvarez, ... Chemical communications 48 (76), 9480-9482, 2012 | 69 | 2012 |
| Direct access to parent amido complexes of rhodium and iridium through NH activation of ammonia I Mena, MA Casado, P García-Orduña, V Polo, FJ Lahoz, A Fazal, LA Oro Wiley-VCH, 2011 | 69 | 2011 |
| A theoretical study on the reaction mechanism for the Bergman cyclization from the perspective of the electron localization function and catastrophe theory JC Santos, J Andres, A Aizman, P Fuentealba, V Polo The Journal of Physical Chemistry A 109 (16), 3687-3693, 2005 | 68 | 2005 |
