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Results: 874

Miquel Torrent-Sucarrat, Miquel Duran, Josep M. Luis, Miquel Solà
Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
J Chem Sci, 2005, 117, 549-554
DOI: 10.1007/BF02708361

Eduard Matito, Miquel Duran, Miquel Solà
The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
J. Chem. Phys., 2005, 122, 014109
DOI: 10.1063/1.1824895

Alexander A. Voityuk
Estimates of electronic coupling for excess electron transfer in DNA
J. Chem. Phys., 2005, 123, 034903
DOI: 10.1063/1.1961400

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