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Results: 761

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

G. Theodoor De Jong, Daan P. Geerke, Axel Diefenbach, Miquel Solà, F. Matthias Bickelhaupt
Oxidative addition of the ethane CC bond to Pd. An ab initio benchmark and DFT validation study
J. Comput. Chem., 2005, 26, 1006-1020
DOI: 10.1002/jcc.20233

A. Patrícia Bento, Miquel Solà, F. Matthias Bickelhaupt
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)
J. Comput. Chem., 2005, 26, 1497-1504
DOI: 10.1002/jcc.20261

Guillem Portella, Jordi Poater, Josep M. Bofill, Pere Alemany, Miquel Solà
Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1−9)
J. Org. Chem., 2005, 70, 2509-2521
DOI: 10.1021/jo0480388

Guillem Portella, Jordi Poater, Josep M. Bofill, Pere Alemany, Miquel Solà
Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1−9).
J. Org. Chem., 2005, 70, 4560-4560
DOI: 10.1021/jo0560254

Beatriz M. Illescas, Nazario Martín, Jordi Poater, Miquel Solà, Gemma P. Aguado, Rosa M. Ortuño
Diastereoselective Synthesis of Fulleropyrrolidines from Suitably Functionalized Chiral Cyclobutanes
J. Org. Chem., 2005, 70, 6929-6932
DOI: 10.1021/jo0509197

Jordi Poater, Josep M. Bofill, Pere Alemany, Miquel Solà
Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n = 6−9)
J. Phys. Chem. A, 2005, 109, 10629-10632
DOI: 10.1021/jp055188t

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