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Publications
Results: 213
Adrià Gil, Sílvia Simon, Luis Rodríguez-Santiago, Juan Bertrán, Mariona Sodupe
Influence of the Side Chain in the Structure and Fragmentation of Amino Acids Radical Cations
J. Chem. Theory Comput., 2007, 3, 2210-2220
DOI: 10.1021/ct700055pOpenAccess: –Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory
David Hugas, Sílvia Simon, Miquel Duran
Electron Density Topological Properties Are Useful To Assess the Difference between Hydrogen and Dihydrogen Complexes
J. Phys. Chem. A, 2007, 111, 4506-4512
DOI: 10.1021/jp070080uOpenAccess: –Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory
Adrià Gil, Sílvia Simon, Mariona Sodupe, Juan Bertran
Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain
Theor Chem Account, 2007, 118, 589-595
DOI: 10.1007/s00214-007-0342-2OpenAccess: –Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Reaction mechanisms
Sílvia Simon, Adrià Gil, Mariona Sodupe, Juan Bertrán
Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study
Journal of Molecular Structure: THEOCHEM, 2005, 727, 191-197
DOI: 10.1016/j.theochem.2005.02.053OpenAccess: –Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms
David Hugas, Sílvia Simon, Miquel Duran
MH⋅sHX Dihydrogen Bond with M≡Li, Na and X≡F, Cl, Br: A CP-Corrected PES Calculation and an AIM Analysis
Struct Chem, 2005, 16, 257-263
DOI: 10.1007/s11224-005-4456-7OpenAccess: –Keywords: Ab initio theory, Chemical bonding, Computational chemistry
David Hugas, Sílvia Simon, Miquel Duran
Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems
Chem. Phys. Lett., 2004, 386, 373-376
10.1016/j.cplett.2004.01.083OpenAccess: –Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory
Sílvia Simon, Mariona Sodupe, Joan Bertran
Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis
Theor Chem Acc, 2004, 111, 217-222
DOI: 10.1007/s00214-003-0523-6OpenAccess: –Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms
Silvia Simon, Mariona Sodupe, Juan Bertran
Isomerization versus Fragmentation of Glycine Radical Cation in Gas Phase
J. Phys. Chem. A, 2002, 106, 5697-5702
10.1021/jp020011OpenAccess: –Keywords: Chemical bonding, Computational chemistry, Density Functional Theory
Sílvia Simon, Miquel Duran, J.J. Dannenberg
Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels
J. Phys. Chem. A, 1999, 103, 1640-1643
DOI: 10.1021/jp9842188OpenAccess: –Keywords: Ab initio theory, Chemical bonding, Density Functional Theory
Sílvia Simon, Miquel 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, 1998, 455, 165-173
DOI: 10.1016/S0166-1280(98)00114-6OpenAccess: –Keywords: Ab initio theory, Chemical bonding