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Manuela Merchán, Luis Serrano-Andrés, Michael A. Robb, Lluís Blancafort
Triplet-State Formation along the Ultrafast Decay of Excited Singlet Cytosine
J. Am. Chem. Soc., 2005, 127, 1820-1825
DOI: 10.1021/ja044371h

Lluís Blancafort, Patricia Hunt, Michael A. Robb
Intramolecular Electron Transfer in Bis(methylene) Adamantyl Radical Cation: A Case Study of Diabatic Trapping
J. Am. Chem. Soc., 2005, 127, 3391-3399
DOI: 10.1021/ja043879h

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

A. Gallegos, R. Carbó-Dorca, F. Lodier, E. Cancès, A. Savin
Maximal probability domains in linear molecules
J. Comput. Chem., 2005, 26, 455-460
DOI: 10.1002/jcc.20180
Keywords: Molecular similarity