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Publications
Results: 230
Adrià Gil, Sílvia Simon, Mariona Sodupe, Juan Bertrán
How the site of ionisation influences side-chain fragmentation in histidine radical cation
Chemical Physics Letters, 2008, 451, 276-281
DOI: 10.1016/j.cplett.2007.11.098Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms
Ana Gallegos Saliner, Albert Poater, Andrew P. Worth
Toward in silico approaches for investigating the activity of nanoparticles in therapeutic development
IDrugs, 2008, 11, 728-732
DOI: No DOI availableKeywords: Chemical bonding, Computational chemistry, Density Functional Theory
Bernard Kirtman, Josep M. Luis
Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing
The Journal of Chemical Physics, 2008, 128, 114101-
DOI: 10.1063/1.2889950Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties
Miquel Torrent-Sucarrat, Paul Geerlings, Josep M. Luis
Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles
ChemPhysChem, 2007, 8, 1065-1070
DOI: 10.1002/cphc.200700011Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory
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/ct700055pKeywords: 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/jp070080uKeywords: 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: 10.1063/1.2770709Keywords: 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/s00214-007-0342-2Keywords: 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: 10.1080/00268970500418349Keywords: 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: 10.1063/1.2210479Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy