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Results: 236

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/ct700055p
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/jp070080u
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Josep M. Luis, Miquel Torrent-Sucarrat, Ove Christiansen, Bernard Kirtman
Variational calculation of static and dynamic vibrational nonlinear optical properties
The Journal of Chemical Physics, 2007, 127, 084118-
DOI: 10.1063/1.2770709
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

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/s00214-007-0342-2
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Reaction mechanisms

M Noguera, L Blancafort, M Sodupe, J Bertran
Canonical Watson–Crick base pair interactions in π → π* type triplet states
Molecular Physics, 2006, 104, 925-931
DOI: 10.1080/00268970500418349
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

Sean Bonness, Bernard Kirtman, Miquel Huix, Angel J. Sanchez, Josep M. Luis
Simulation of photoelectron spectra with anharmonicity fully included: Application to the X̃A22←X̃A11 band of furan
The Journal of Chemical Physics, 2006, 125, 014311-
DOI: 10.1063/1.2210479
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Josep M. Luis, Bernard Kirtman, Ove Christiansen
A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
The Journal of Chemical Physics, 2006, 125, 154114-
DOI: 10.1063/1.2360944
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Ove Christiansen, Jacob Kongsted, Martin J. Paterson, Josep M. Luis
Linear response functions for a vibrational configuration interaction state
The Journal of Chemical Physics, 2006, 125, 214309-
DOI: 10.1063/1.2400226
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

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.2005.02.053
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/s11224-005-4456-7
Keywords: Ab initio theory, Chemical bonding, Computational chemistry

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