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Results: 1856

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
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms

Sergei F. Vyboishchikov
Gas-phase reactions of V2O5+ and V2O6+ ions with CH3CF3 studied by density functional theory
Journal of Molecular Structure: THEOCHEM, 2005, 723, 53-61
DOI: 10.1016/j.theochem.2005.03.003

J.M. Barroso, Emili Besalú
Design of experiments applied to QSAR: ranking a set of compounds and establishing a statistical significance test
Journal of Molecular Structure: THEOCHEM, 2005, 727, 89-96
DOI: 10.1016/j.theochem.2005.02.051

Miquel Duran, Miquel Solà, Emili Besalú
Introduction
Journal of Molecular Structure: THEOCHEM, 2005, 727, XIII
DOI: 10.1016/j.theochem.2005.05.012

Gernot Frenking, Miquel Solà, Sergei F. Vyboishchikov
Chemical bonding in transition metal carbene complexes
Journal of Organometallic Chemistry, 2005, 690, 6178-6204
DOI: 10.1016/j.jorganchem.2005.08.054

Jordi Poater, Mariona Sodupe, Joan Bertran, Miquel Solà
Hydrogen bonding and aromaticity in the guaninecytosine base pair interacting with metal cations (M = Cu₊, Ca₂₊ and Cu₂₊)
Molecular Physics, 2005, 103, 163-173
DOI: 10.1080/00268920512331316238

Martin J. Paterson, Michael J. Bearpark, Michael A. Robb, Lluís Blancafort, Graham A. Worth
Conical intersections: A perspective on the computation of spectroscopic JahnTeller parameters and the degenerate intersection space
Phys. Chem. Chem. Phys., 2005, 7, 2100-2115
DOI: 10.1039/b416538a

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
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Computational chemistry

Miquel Torrent-Sucarrat, Josep M. Luis, Bernard Kirtman
Variational calculation of vibrational linear and nonlinear optical properties
The Journal of Chemical Physics, 2005, 122, 204108-
DOI: 10.1063/1.1909031
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Robert Ponec, Patrick Bultinck, SofieVan Damme, Ramon Carbó-Dorca, Dean J. Tantillo
Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts
Theor Chem Acc, 2005, 113, 205-211
DOI: 10.1007/s00214-004-0625-9
OpenAccess: –
Keywords: Molecular similarity