Pedro Salvador

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Miquel DuranInstitute of Computational Chemistry and Department of Chemistry, University of Girona (UdG)Verified email at udg.edu
Eduard MatitoIkerbasque Professor at Donostia International Physics Center (DIPC)Verified email at dipc.org
Miquel Solà Puig (ORCID: 0000-0002-...University of Girona / Universitat de Girona (GRID grid.5319.e / ROR 01xdxns91)Verified email at udg.edu
Eloy Ramos-CordobaInstitute for Advanced Chemistry of Catalonia (IQAC-CSIC)Verified email at iqac.csic.es
Martí GimferrerInstitut für Physikalische Chemie, Georg-August Universität GöttingenVerified email at uni-goettingen.de
Joseph DannenbergProfessor of Chemistry (Emeritus), City University of NY - Hunter College and the Graduate SchoolVerified email at hunter.cuny.edu
Josep M. LuisInstitute of Computational Chemistry, Department of Chemistry, University of GironaVerified email at udg.edu
Jordi Poater - ORCID: 0000-0002-081...Universitat de Barcelona (UB) & ICREAVerified email at ub.edu
Sergi DanésPostdoc at ICIQVerified email at iciq.es
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyVerified email at cchem.berkeley.edu
Sílvia SimonProfessor at University of Girona, Institute of Computational Chemistry, Department of Chemistry and Chair of Scientific CultureVerified email at udg.edu
Verònica Postils RibóUniversité Catholique de Louvain (UCL) - Institute of Condensed Matter and Nanosciences (MOST)Verified email at uclouvain.be
Robert WieczorekUniversity of Wrocław / Uniwersytet WrocławskiVerified email at wchuwr.pl
Xavier FraderaComputational Chemistry, Blueprint MedicinesVerified email at blueprintmedicines.com
Siewert J. MarrinkProfessor of Molecular Dynamics, University of GroningenVerified email at rug.nl

Pedro Salvador

Department of Chemistry, Institut de Quimica Computacional i Catalisi, Universitat de Girona

Verified email at udg.edu

Quantum chemistry theoretical chemistry molecular modelling


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Gaussian 98, rev MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ... A11, 1998	169683*	1998
Overlap populations, bond orders and valences for [] fuzzy'atoms I Mayer, P Salvador Chemical physics letters 383 (3-4), 368-375, 2004	409	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	265	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	212	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	179	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	137	2019
Separation of dynamic and nondynamic correlation E Ramos-Cordoba, P Salvador, E Matito Physical Chemistry Chemical Physics 18 (34), 24015-24023, 2016	118	2016
Oxidation states from wave function analysis E Ramos-Cordoba, V Postils, P Salvador Journal of chemical theory and computation 11 (4), 1501-1508, 2015	115	2015
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	113	2001
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	104	2001
Energy partitioning for “fuzzy” atoms P Salvador, I Mayer The Journal of chemical physics 120, 5046, 2004	99	2004
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	94	2006
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
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	88	2008
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	78	2018
Communication: an approximation to Bader's topological atom P Salvador, E Ramos-Cordoba The Journal of Chemical Physics 139 (7), 2013	73	2013
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	70	2012
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	68	2001
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

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