Gaussian 98, rev MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ... A11, 1998 | 122841* | 1998 |
Overlap populations, bond orders and valences for [] fuzzy'atoms I Mayer, P Salvador Chemical physics letters 383 (3-4), 368-375, 2004 | 389 | 2004 |
Electron sharing indexes at the correlated level. Application to aromaticity calculations E Matito, M Solà, P Salvador, M Duran Faraday Discuss. 135 (0), 325-345, 2006 | 253 | 2006 |
Comparison of the AIM delocalization index and the mayer and fuzzy atom bond orders E Matito, J Poater, M Solà, M Duran, P Salvador The Journal of Physical Chemistry A 109 (43), 9904-9910, 2005 | 198 | 2005 |
Polarizability of the nitrate anion and its solvation at the air/water interface P Salvador, JE Curtis, DJ Tobias, P Jungwirth Phys. Chem. Chem. Phys. 5 (17), 3752-3757, 2003 | 174 | 2003 |
Nine questions on energy decomposition analysis J Andrés, PW Ayers, RA Boto, R Carbó‐Dorca, H Chermette, J Cioslowski, ... Journal of Computational Chemistry 40 (26), 2248-2283, 2019 | 132 | 2019 |
On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes P Salvador, B Paizs, M Duran, S Suhai Journal of Computational Chemistry 22 (7), 765-786, 2001 | 112 | 2001 |
Separation of dynamic and nondynamic correlation E Ramos-Cordoba, P Salvador, E Matito Physical Chemistry Chemical Physics 18 (34), 24015-24023, 2016 | 111 | 2016 |
One-and two-center energy components in the atoms in molecules theory P Salvador, M Duran, I Mayer The Journal of Chemical Physics 115, 1153, 2001 | 101 | 2001 |
Oxidation states from wave function analysis E Ramos-Cordoba, V Postils, P Salvador Journal of chemical theory and computation 11 (4), 1501-1508, 2015 | 99 | 2015 |
Energy partitioning for “fuzzy” atoms P Salvador, I Mayer The Journal of chemical physics 120, 5046, 2004 | 97 | 2004 |
Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯ X (X= F, Cl, Br, Li, Na) complexes MC Daza, JA Dobado, JM Molina, P Salvador, M Duran, JL Villaveces The Journal of chemical physics 110, 11806, 1999 | 93 | 1999 |
The molecular basis for antimicrobial activity of pore-forming cyclic peptides AD Cirac, G Moiset, JT Mika, A Koçer, P Salvador, B Poolman, SJ Marrink, ... Biophysical Journal 100, 2422-2431, 2011 | 91 | 2011 |
Aromaticity measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes E Matito, P Salvador, M Duran, M Solà The Journal of Physical Chemistry A 110 (15), 5108-5113, 2006 | 90 | 2006 |
Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem D Asturiol, M Duran, P Salvador The Journal of chemical physics 128, 144108, 2008 | 89 | 2008 |
Communication: an approximation to Bader's topological atom P Salvador, E Ramos-Cordoba The Journal of Chemical Physics 139 (7), 2013 | 69 | 2013 |
Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE‐corrected potential energy hypersurfaces B Paizs, P Salvador, AG Császár, M Duran, S Suhai Journal of Computational Chemistry 22 (2), 196-207, 2001 | 69 | 2001 |
An objective alternative to IUPAC's approach to assign oxidation states V Postils, C Delgado‐Alonso, JM Luis, P Salvador Angewandte Chemie 130 (33), 10685-10689, 2018 | 68 | 2018 |
Toward a unique definition of the local spin E Ramos-Cordoba, E Matito, I Mayer, P Salvador Journal of chemical theory and computation 8 (4), 1270-1279, 2012 | 68 | 2012 |
Calculation of trans-hydrogen-bond 13C-15N three-bond and other scalar J-couplings in cooperative peptide models. A density functional theory study P Salvador, N Kobko, R Wieczorek, JJ Dannenberg Journal of the American Chemical Society 126 (43), 14190-14197, 2004 | 61 | 2004 |