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Results: 1422

Lluís Blancafort, Alexander A. Voityuk
CASSCF/CAS-PT2 Study of Hole Transfer in Stacked DNA Nucleobases
J. Phys. Chem. A, 2006, 110, 6426-6432
DOI: 10.1021/jp061184s

Patrick Bultinck, Michel Rafat, Robert Ponec, Bart Van Gheluwe, Ramon Carbó-Dorca, Paul Popelier
Electron Delocalization and Aromaticity in Linear Polyacenes:  Atoms in Molecules Multicenter Delocalization Index
J. Phys. Chem. A, 2006, 110, 7642-7648
DOI: 10.1021/jp0609176
Keywords: Molecular similarity

Miquel Torrent-Sucarrat, Miquel Solà, Alejandro Toro-Labbé
Gas-Phase Structures, Rotational Barriers, and Conformational Properties of Hydroxyl and Mercapto Derivatives of Cyclohexa-2,5-dienone and Cyclohexa-2,5-dienthione
J. Phys. Chem. A, 2006, 110, 8901-8911
DOI: 10.1021/jp060664g

Alexander A. Voityuk
Electronic Coupling Mediated by Stacked [Thymine-Hg-Thymine] Base Pairs
J. Phys. Chem. B, 2006, 110, 21010-21013
DOI: 10.1021/jp062776d

Albert Poater, Miquel Duran, Pablo Jaque, Alejandro Toro-Labbé, Miquel Solà
Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n = 1−9)
J. Phys. Chem. B, 2006, 110, 6526-6536
DOI: 10.1021/jp054690a

Eduard Matito, Jordi Poater, F. Matthias Bickelhaupt, Miquel Solà
Bonding in Methylalkalimetals (CH3M)n (M = Li, Na, K; n = 1, 4). Agreement and Divergences between AIM and ELF Analyses
J. Phys. Chem. B, 2006, 110, 7189-7198
DOI: 10.1021/jp057517n

J. Oscar C. Jiménez-Halla, Eduard Matito, Juvencio Robles, Miquel Solà
Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds
Journal of Organometallic Chemistry, 2006, 691, 4359-4366
DOI: 10.1016/j.jorganchem.2006.01.038

R. García-Domenech, J. V. de Julián-Ortiz, Emili Besalú
True prediction of lowest observed adverse effect levels
Mol Divers, 2006, 10, 159-168
DOI: 10.1007/s11030-005-9007-z

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

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