Sílvia Simon
Sílvia Simon
Professor at University of Girona, Institute of Computational Chemistry, Department of Chemistry and Chair of Scientific Culture
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Cited by
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How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers?
S Simon, M Duran, JJ Dannenberg
The Journal of chemical physics 105 (24), 11024-11031, 1996
Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory
X Fradera, J Poater, S Simon, M Duran, M Solà
Theoretical Chemistry Accounts 108 (4), 214-224, 2002
Effect of basis set superposition error on the water dimer surface calculated at Hartree− Fock, Møller− Plesset, and density functional theory levels
S Simon, M Duran, JJ Dannenberg
The Journal of Physical Chemistry A 103 (11), 1640-1643, 1999
Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Aromaticity in o-Hydroxyaryl Aldehydes
M Palusiak, S Simon, M Solà
The Journal of organic chemistry 71 (14), 5241-5248, 2006
Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study
S Simon, A Gil, M Sodupe, J Bertrán
Journal of Molecular Structure: THEOCHEM 727 (1-3), 191-197, 2005
On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory
J Poater, X Fradera, M Solà, M Duran, S Simon
Chemical physics letters 369 (1-2), 248-255, 2003
Interplay between intramolecular resonance-assisted hydrogen bonding and local aromaticity. II. 1, 3-Dihydroxyaryl-2-aldehydes
M Palusiak, S Simon, M Sola
The Journal of Organic Chemistry 74 (5), 2059-2066, 2009
Effect of counterpoise correction on the geometries and vibrational frequencies of hydrogen bonded systems
S Simon, J Bertran, M Sodupe
The Journal of Physical Chemistry A 105 (17), 4359-4364, 2001
The role of aromaticity, hybridization, electrostatics, and covalency in resonance‐assisted hydrogen bonds of adenine–thymine (AT) base pairs and their mimics
L Guillaumes, S Simon, C Fonseca Guerra
ChemistryOpen 4 (3), 318-327, 2015
Influence of the side chain in the structure and fragmentation of amino acids radical cations
A Gil, S Simon, L Rodríguez-Santiago, J Bertrán, M Sodupe
Journal of Chemical Theory and Computation 3 (6), 2210-2220, 2007
C–H⋯ O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?
P Salvador, S Simon, M Duran, JJ Dannenberg
The Journal of Chemical Physics 113 (14), 5666-5674, 2000
Isomerization versus fragmentation of glycine radical cation in gas phase
S Simon, M Sodupe, J Bertran
The Journal of Physical Chemistry A 106 (23), 5697-5702, 2002
The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge
M Palusiak, S Simon, M Sola
Chemical Physics 342 (1-3), 43-54, 2007
Electron density topological properties are useful to assess the difference between hydrogen and dihydrogen complexes
D Hugas, S Simon, M Duran
The journal of physical chemistry A 111 (20), 4506-4512, 2007
Dihydrogen Bonding: Donor–Acceptor Bonding (AH⋅⋅⋅HX) versus the H2 Molecule (AH2X)
D Hugas, S Simon, M Duran, C Fonseca Guerra, FM Bickelhaupt
Chemistry–A European Journal 15 (23), 5814-5822, 2009
Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems
D Hugas, S Simon, M Duran
Chemical physics letters 386 (4-6), 373-376, 2004
Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations
X Fradera, L Amat, M Torrent, J Mestres, P Constans, E Besalú, J Martí, ...
Journal of Molecular Structure: THEOCHEM 371, 171-183, 1996
Electron transfer from aromatic amino acids to guanine and adenine radical cations in π stacked and T-shaped complexes
C Butchosa, S Simon, AA Voityuk
Organic & Biomolecular Chemistry 8 (8), 1870-1875, 2010
Delocalization indices for non-covalent interaction: Hydrogen and DiHydrogen bond
D Hugas, L Guillaumes, M Duran, S Simon
Computational and Theoretical Chemistry 998, 113-119, 2012
MH⋅ sHX Dihydrogen Bond with M≡ Li, Na and X≡ F, Cl, Br: A CP-Corrected PES Calculation and an AIM Analysis
D Hugas, S Simon, M Duran
Structural Chemistry 16 (3), 257-263, 2005
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