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Results: 1867

Eduard Matito, Jordi Poater, Miquel Duran, Miquel Solà
An analysis of the changes in aromaticity and planarity along the reaction path of the simplest DielsAlder reaction. Exploring the validity of different indicators of aromaticity
Journal of Molecular Structure: THEOCHEM, 2005, 727, 165-171
DOI: 10.1016/j.theochem.2005.02.020

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