Articles publicats

Universitat de Girona Plana personal de la Dra. Simon Rabaseda, Silvia
Informació general
 

Publicacions en revistes

    Altres
    L. Guillaumes; S. Simon; C Fonseca Guerra  "Cover Picture: The Role of Aromaticity, Hybridation, Electrostoatics and Covalency in Resonance-Assisted Hydrogen Bonds of Adeninbe- Thymine (AT) Base Pair."  ChemistryOpen   (2015):  -.

     

    Article
    L. Guillaumes; S. Simon; C. Fonseca Guerra  "The Role of Aromaticity, Hybridization, Electrostatics and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine-Thymine (AT) Base Pairs and Their Mimics."  ChemistryOpen   (2015):  -.
    Laia Guillaumes; Pedro Salvador; Sílvia Simon  "A Fuzzy-Atom Analysis of Electron Delocalization on Hydrogen Bonds ."  Journal of Physical Chemistry A  118 (2014):  1142-1149.
    Butchosa, C.; Simon, S.; Blancafort, L.; Voityuk, A. A.  "On the performance of the Kohn-Sham orbital approach in the calculation of electron transfer parameters. The three state model."  Physical Chemistry Chemical Physics  16 (2014):  17154-17162.
    Laia Guillaumes; Sílvia Simon  "Dealing with Quasi-Ring Formation by Two Hydrogen Bonds. Cooperativity Analysis with Delocalization Indices."  Journal of Physical Chemistry A  118 (2014):  9727-9733.
    Butchosa, C.; Simon, S.; Blancafort, L.; Voityuk, A. A.  "MS-CASPT2 study of hole transfer in guanine-indole complexes using the generalized Mulliken-Hush method: Effective two-state treatment ."  Journal of Physical Chemistry B  116 (2012):  7815-7820.
    D. Hugas, L. Guillaumes, M. Duran, S. Simon  "Delocalization indices for non-covalent interaction: Hydrogen and DiHydrogen bond."  Computational and Theoretical Chemistry  998 (2012):  113-119.
    Pep Anton Vieta; Laia Guillaumes; Mireia Güell; Miquel Duran; Josep Duran; Sílvia Simon  "Química recreativa i eines 2.0 per a la didàctica i divulgació de la química ."  Revista de la Societat Catalana de Química  11 (2012):  7-13.
    Butchosa, C.; Simon, S.; Voityuk, A.A.  "Conformational dependence of the electronic coupling in guanine-tryptophan complexes: A DFT study."  International Journal of Quantum Chemistry  112 (2012):  1838-1843.
    Butchosa,C.; Simon, S.; Voitiuk, A.  "Conformational dependence of electronic coupling for hole transfer between adenine and tryptophan ."  Computational and Theoretical Chemistry  975 (2011):  38-41.
    Butchosa,C.; Simon, S.; Voitiuk, A.  "Hole transfer between nucleobases and aromatic amino acids. Comparison of PI stacked and T-Sahaped complexes."  Organic and Biomolecular Chemistry   (2010):  -.
    Palusiak, M.; Simon, S.; Solà, M.  "Interplay between intramolecular resonance-assisted hydrogen bonding and aromaticity. Part II: The case of 1,3-dihydroxyaryl-2-aldehydes ."  Journal of Organic Chemistry  74 (2009):  2059-2066.
    Blancafort, L.; Duran, M.; Poater, J.; Salvador, S.; Simon, S.; Solà, M.; Voityuk, Alexnder.A.  "Excess charge delocalization in organic and biological molecules. Some theoretical notions ."  Theoretical Chemistry Accounts: Theory, Computation, and Modeling  123 (2009):  29-40.
    Escriba, M; Eras, J; Duran, M; Simon, S; Butchosa, C; Villorbina, G; Balcells, M; Canela, R.  "From Glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating ."  Tetrahedron  65 (2009):  10370-10376.
    Hugas, D.; Simon, S.; Duran, M.;Fonseca Guerra, C.; Bickelhaupt, F. M.   "Dihydrogen bonding: donor-acceptor bonding (AH•••HX) versus H2 molecule (A-H2-X)."  Chemistry-A European Journal  15 (2009):  5814-5822.
    Gil, A.; Simon, S.; Sodupe, M.; Bertrán, J.  "How the site of ionisation influences side-chain fragmentation in histidine radical cation ."  Chemical Physics Letters  451 (2008):  276-281.
    Palusiak, M.; Simon, S.; Solà, M.  "The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge ."  Chemical Physics  342 (2007):  43-54.
    Hugas, D.; Simon, S.; Duran, M.  "Electron density topological properties are useful to assess the difference between hydrogen and dihydrogen complexes ."  Journal of Physical Chemistry A  111 (2007):  4506-4512.
    Gil, A.; Simon, S.; Sodupe, M.; Bertrán, J.  "Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain ."  Theoretical Chemistry Accounts: Theory, Computation, and Modeling  118 (2007):  589-595.
    Gil, A.; Simon, S.; Rodríguez, L.; Bertrán, J.; Sodupe, M.  "Influence of the side chain in the structure and fragmentation of amino acids radical cations ."  Journal of Chemical Theory and Computation  3 (2007):  2210-.
    Palusiak, M.; Simon, S.; Solà, M.  "Interplay between intramolecular resonance-assisted hydrogen bonding and aromaticity in o-hydroxyaryl ketones ."  Journal of Organic Chemistry  71 (2006):  5241-5248.
    Hugas, D.; Simon, S.; Duran, M.  "MH···HX Dihydrogen Bond with M=Li, Na and X=F, Cl, Br: A CP-Corrected PES Calculation and an AIM Analysis ."  Structural Chemistry  16 (2005):  257-263.
    Simon, S.; Gil, A.; Sodupe, M.; Bertrán, J.  "Structure and fragmentation of Glycine, Alanine, Serine and Cysteine radical cations. A theoretical study. ."  Journal of Molecular Structure-Theochem  727 (2005):  191-197.
    Hugas, D.; Simon, S.; Duran, M.  "Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems ."  Chemical Physics Letters  386 (2004):  373-376.
    Simon, S.; Sodupe, M.; Bertran, J.  "Water catalyzed isomerization of glycine radial cation. From hydrogen atom transfer to proton transport catalysis ."  Theoretical Chemistry Accounts: Theory, Computation, and Modeling  111 (2004):  217-222.
    Poater, J.; Fradera, X.; Solà, M.; Duran, M.; Simon, S.  "On the electron-pair nature of the Hydrogen Bond in the framework of the Atoms in Molecules Theory ."  Chemical Physics Letters  369 (2003):  248-255.
    Simon, S.; Sodupe, M.; Bertran, J.  "Isomerizations versus fragmentations of glycine radical cation in gas phase ."  Journal of Physical Chemistry A  106 (2002):  5697-5702.
    Fradera, X.; Poater, J.; Simon, S.; Duran, M.; Solà, M.  "Electron pairing analysis from localization and delocalization indices in the framework of the Atoms in Molecules theory ."  Theoretical Chemistry Accounts: Theory, Computation, and Modeling  108 (2002):  214-224.
    Simon, S./ Bertran,J./ Sodupe,M.  "Effect of counterpoise correction on the geometries and vibrational frequencies of hydrogen bonded systems ."  Journal of Physical Chemistry A  105 (2001):  4359-4364.
    Salvador, P.; Simon, S.; Duran, M.; Dannenberg, J.J.  "C-H…O H-Bonded complexes. How does basis set superposition error change their potential energy surfaces?."  Journal of Chemical Physics  113 (2000):  5666-5674.
    S. Simon, M. Duran, J.J. Dannenberg  "Effect of basis set superposition error on the water dimer surface calculated at Hartree-Fock, Moller-Plesset and density functional theory levels ."  Journal of Physical Chemistry A  103 (1999):  1640-1643.
    S. Simon, M. Duran  "Floating basis functions in ab initio MO calculations: Performance of the DIIS method and computation of vibrational contributions to electric properties ."  Journal of Molecular Structure-Theochem  455 (1998):  165-173.
    S. Simon, M. Duran  "A QMS analysis of changes in molecular electron density caused by basis set flotation and electric field application ."  Journal of Chemical Physics  107 (1997):  1529-1535.
    Dannenberg, J.J.; Simon, S.; Duran, M.  "Electrostatic Interactions Based upon Floating Basis Ab Initio Calculations. The Water Pentamer ."  Journal of Physical Chemistry A  101 (1997):  1549-1554.
    S. Simon, M. Duran, J.J. Dannenberg  "How Does Basis Set Superposition Error Change the Potential Surfaces for Hydrogen-Bonded Dymers? ."  Journal of Chemical Physics   (1996):  11024-11031.
    Fradera, X.; Amat, L.; Torrent, M.; Mestres, J.; Constans, P.; Besalú, E.; Martí, J.; Simon, S.; Lobato, M.; Oliva, J.M.; Luis, J.M.; Andrés, J.L.; Solà, M.; Carbó, R.; Duran, M.  "Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations ."  Journal of Molecular Structure-Theochem  371 (1996):  171-183.
    Simon, S.; Duran, M.; Miró, J.  "A floating function, ab initio study of molecular and electrical properties of field-perturbed NaCl and KCl ion-pairs ."  Scientia gerundensis  21 (1995):  175-183.
    Duran, M.; Simon, S.  "Les funcions flotants en càlculs ab initio ."  Scientia gerundensis  20 (1994):  95-108.

     

     

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