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Results: 874

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

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

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

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

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
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

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.2004.01.083
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Jordi Poater, Miquel Duran, Miquel Solà
Analysis of electronic delocalization in buckminsterfullerene (C60)
Int. J. Quantum Chem., 2004, 98, 361-366
DOI: 10.1002/qua.20071

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
The hardness profile as a tool to detect spurious stationary points in the potential energy surface
J. Chem. Phys., 2004, 120, 10914
DOI: 10.1063/1.1742793