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Results: 1265

Bernard Kirtman, Josep M. Luis
Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing
The Journal of Chemical Physics, 2008, 128, 114101-
DOI: 10.1063/1.2889950
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Lluís Blancafort
Energetics of Cytosine Singlet Excited-State Decay Paths-A Difficult Case for CASSCF and CASPT2
[], 2007, 83, 603-610
DOI: 10.1562/2006-05-29-RA-903

Agustí Lledó, Jordi Solà, Xavier Verdaguer, Antoni Riera, MiguelAngel Maestro
PuPHOS and CamPHOS Ligands in the Intermolecular Catalytic Pauson–Khand Reaction
Adv. Synth. Catal., 2007, 349, 2121-2128
DOI: 10.1002/adsc.200700145

Agustí Lledó, Jordi Benet-Buchholz, Albert Solé, Santiago Olivella, Xavier Verdaguer, Antoni Riera
Photochemical Rearrangements of Norbornadiene Pauson–Khand Cycloadducts
Angew. Chem. Int. Ed., 2007, 46, 5943-5946
DOI: 10.1002/anie.200701658

Laura Gómez, Anna Company, Xavier Fontrodona, Xavi Ribas, Miquel Costas
Self-assembling of nanoscopic molecular rectangles, extended helicates and porous-like materials based on macrocyclic dicopper building blocks under fine supramolecular control
Chem. Commun., 2007, 0, 4410-4412
DOI: 10.1039/b707508a

Marcin Palusiak, Sílvia Simon, Miquel Solà
The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge
Chemical Physics, 2007, 342, 43-54
DOI: 10.1016/j.chemphys.2007.09.016

Alexander A. Voityuk
Fluctuation of the electronic coupling in DNA: Multistate versus two-state model
Chemical Physics Letters, 2007, 439, 162-165
DOI: 10.1016/j.cplett.2007.03.066

Miquel Torrent-Sucarrat, Paul Geerlings, Josep M. Luis
Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles
ChemPhysChem, 2007, 8, 1065-1070
DOI: 10.1002/cphc.200700011
Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory

Marc A. van Bochove, Marcel Swart, F. Matthias Bickelhaupt
Nucleophilic Substitution at Phosphorus Centers (SN2@P)
ChemPhysChem, 2007, 8, 2452-2463
DOI: 10.1002/cphc.200700488

Laura Gómez, Isaac Garcia-Bosch, Anna Company, Xavier Sala, Xavier Fontrodona, Xavi Ribas, Miquel Costas
Chiral manganese complexes with pinene appended tetradentate ligands as stereoselective epoxidation catalysts
Dalton Trans., 2007, 0, 5539-5545
DOI: 10.1039/b712754e

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