Sílvia Simon
Sílvia Simon
Professor at University of Girona, Institute of Computational Chemistry, Department of Chemistry and Chair of Scientific Culture
Verified email at udg.edu
Cited by
Cited by
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 Sola
The Journal of organic chemistry 71 (14), 5241-5248, 2006
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
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
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
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
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
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
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
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, CF Guerra
ChemistryOpen 4 (3), 318, 2015
Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems
D Hugas, S Simon, M Duran
Chemical physics letters 386 (4-6), 373-376, 2004
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
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
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
From glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating
M Escriba, J Eras, M Duran, S Simon, C Butchosa, G Villorbina, M Balcells, ...
Tetrahedron 65 (50), 10370-10376, 2009
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