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Results: 1055

Michael J. Bearpark, Lluís Blancafort, Martin J. Paterson
Mapping the intersection space of the ground and first excited states of fulvene
Molecular Physics, 2006, 104, 1033-1038
DOI: 10.1080/00268970500418265

Lluís Blancafort, Michael J. Bearpark, Michael A. Robb
Ring puckering of cyclooctatetraene and cyclohexane is induced by pseudo-JahnTeller coupling
Molecular Physics, 2006, 104, 2007-2010
DOI: 10.1080/00268970600665427

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: 10.1080/00268970500418349
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

Margarita Altable, Salvatore Filippone, Angel Martín-Domenech, Mireia Güell, Miquel Solà, Nazario Martín
Intramolecular Ene Reaction of 1,6-Fullerenynes: A New Synthesis of Allenes
Org. Lett., 2006, 8, 5959-5962
DOI: 10.1021/ol062353u

Sylvie Monroc, Esther Badosa, Emili Besalú, Marta Planas, Eduard Bardají, Emili Montesinos, Lidia Feliu
Improvement of cyclic decapeptides against plant pathogenic bacteria using a combinatorial chemistry approach
Peptides, 2006, 27, 2575-2584
DOI: 10.1016/j.peptides.2006.05.001

Xavier Gironés, Ramon Carbó-Dorca
Modelling Toxicity using Molecular Quantum Similarity Measures
QSAR Comb. Sci., 2006, 25, 579-589
DOI: 10.1002/qsar.200530128
OpenAccess: –
Keywords: Molecular similarity

Carlos F. Bunge, Ramon Carbó-Dorca
Select-divide-and-conquer method for large-scale configuration interaction
The Journal of Chemical Physics, 2006, 125, 014108-
DOI: 10.1063/1.220762
OpenAccess: –
Keywords: Molecular similarity

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: 10.1063/1.2210479
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Josep M. Luis, Bernard Kirtman, Ove Christiansen
A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
The Journal of Chemical Physics, 2006, 125, 154114-
DOI: 10.1063/1.2360944
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Ove Christiansen, Jacob Kongsted, Martin J. Paterson, Josep M. Luis
Linear response functions for a vibrational configuration interaction state
The Journal of Chemical Physics, 2006, 125, 214309-
DOI: 10.1063/1.2400226
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties