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Josep M. Luis, Miquel Torrent-Sucarrat, Miquel Solà, David M. Bishop, Bernard Kirtman
Calculation of FranckCondon factors including anharmonicity: Simulation of the C[sub 2]H[sub 4]+]X[sup 2]B[sub 3u]C[sub 2]H[sub 4]X[sup 1]A[sub g] band in the photoelectron spectrum of ethylene
J. Chem. Phys., 2005, 122, 184104
DOI: 10.1063/1.1896362

Alexander A. Voityuk
Charge transfer in DNA: Hole charge is confined to a single base pair due to solvation effects
J. Chem. Phys., 2005, 122, 204904
DOI: 10.1063/1.1924551

Sergei F. Vyboishchikov, Pedro Salvador, Miquel Duran
Density functional energy decomposition into one- and two-atom contributions
J. Chem. Phys., 2005, 122, 244110
DOI: 10.1063/1.1935511

Miquel Torrent-Sucarrat, Miquel Duran, Josep M. Luis, Miquel Solà
Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for Nontotally Symmetric Vibrations to Non–Conjugated Organic Molecules
J. Phys. Chem. A, 2005, 109, 615-621
DOI: 10.1021/jp0470804

Alexander A. Voityuk
Are Radical Cation States Delocalized over GG and GGG Hole Traps in DNA?
J. Phys. Chem. B, 2005, 109, 10793-10796
DOI: 10.1021/jp050985c

Alexander A. Voityuk
Electronic Couplings in DNA π-Stacks:  Multistate Effects
J. Phys. Chem. B, 2005, 109, 17917-17921
DOI: 10.1021/jp052783m

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases
Journal of Molecular Structure: THEOCHEM, 2005, 727, 139-148
DOI: 10.1016/j.theochem.2005.02.018

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

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

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

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