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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
Title
Cited by
Cited by
Year
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
20461996
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
2062002
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
1641999
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
1212006
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
852005
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
842003
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
732009
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
712001
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
572015
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
572007
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
562000
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
522002
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
492007
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
352007
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
332009
Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems
D Hugas, S Simon, M Duran
Chemical physics letters 386 (4-6), 373-376, 2004
322004
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
291996
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
272010
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
262012
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
252005
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