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Pedro Salvador
Pedro Salvador
Department of Chemistry, Institut de Quimica Computacional i Catalisi, Universitat de Girona
Bestätigte E-Mail-Adresse bei udg.edu
Titel
Zitiert von
Zitiert von
Jahr
Gaussian 98, rev
MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ...
A11, 1998
169688*1998
Overlap populations, bond orders and valences for [] fuzzy'atoms
I Mayer, P Salvador
Chemical physics letters 383 (3-4), 368-375, 2004
4102004
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
2652006
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
2122005
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
1792003
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
1382019
Separation of dynamic and nondynamic correlation
E Ramos-Cordoba, P Salvador, E Matito
Physical Chemistry Chemical Physics 18 (34), 24015-24023, 2016
1192016
Oxidation states from wave function analysis
E Ramos-Cordoba, V Postils, P Salvador
Journal of chemical theory and computation 11 (4), 1501-1508, 2015
1152015
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
1132001
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
1042001
Energy partitioning for “fuzzy” atoms
P Salvador, I Mayer
The Journal of chemical physics 120, 5046, 2004
992004
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
942006
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
931999
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
912011
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
882008
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
782018
Communication: an approximation to Bader's topological atom
P Salvador, E Ramos-Cordoba
The Journal of Chemical Physics 139 (7), 2013
732013
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
702012
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
682001
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
612004
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