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Results: 1053

Lluís Blancafort, Miquel Solà
Pseudo-JahnTeller Effect as the Origin of the Exalted Frequency of the b
J. Phys. Chem. A, 2006, 110, 11219-11222
DOI: 10.1021/jp064885y

Mireia Güell, Eduard Matito, Josep M. Luis, Jordi Poater, Miquel Solà
Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)
J. Phys. Chem. A, 2006, 110, 11569-11574
DOI: 10.1021/jp0631329

Oscar Huertas, Jordi Poater, Miguel Fuentes-Cabrera, Modesto Orozco, Miquel Solà, F. Javier Luque
Local Aromaticity in Natural Nucleobases and Their Size-Expanded Benzo-Fused Derivatives
J. Phys. Chem. A, 2006, 110, 12249-12258
DOI: 10.1021/jp063790t

Eduard Matito, Pedro Salvador, Miquel Duran, Miquel Solà
Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes
J. Phys. Chem. A, 2006, 110, 5108-5113
DOI: 10.1021/jp057387i

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

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 Cu
J. Phys. Chem. B, 2006, 110, 6526-6536
DOI: 10.1021/jp054690a

Eduard Matito, Jordi Poater, F. Matthias Bickelhaupt, Miquel Solà
Bonding in Methylalkalimetals (CH
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

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