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Results: 874

Miquel Torrent-Sucarrat, Pedro Salvador, Paul Geerlings, Miquel Solà
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness
J. Comput. Chem., 2007, 28, 574-583
DOI: 10.1002/jcc.20535

Jordi Poater, Ruud Visser, Miquel Solà, F. Matthias Bickelhaupt
Polycyclic Benzenoids: Why Kinked is More Stable than Straight
J. Org. Chem., 2007, 72, 1134-1142
DOI: 10.1021/jo061637p

David Hugas, Sílvia Simon, Miquel Duran
Electron Density Topological Properties Are Useful To Assess the Difference between Hydrogen and Dihydrogen Complexes
J. Phys. Chem. A, 2007, 111, 4506-4512
DOI: 10.1021/jp070080u
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà
Aromaticity of Distorted Benzene Rings: Exploring the Validity of Different Indicators of Aromaticity
J. Phys. Chem. A, 2007, 111, 4513-4521
DOI: 10.1021/jp0703206

Lluís Blancafort, Alexander A. Voityuk
MS-CASPT2 Calculation of Excess Electron Transfer in Stacked DNA Nucleobases
J. Phys. Chem. A, 2007, 111, 4714-4719
DOI: 10.1021/jp067886z

Jordi Poater, F. Matthias Bickelhaupt, Miquel Solà
Didehydrophenanthrenes: Structure, SingletTriplet Splitting, and Aromaticity
J. Phys. Chem. A, 2007, 111, 5063-5070
DOI: 10.1021/jp0714320

Mireia Güell, Nazario Martín, Margarita Altable, Salvatore Filippone, Angel Martín-Domenech, Miquel Solà
Theoretical Study of the Reaction Mechanisms Involved in the Thermal Intramolecular Reactions of 1,6-Fullerenynes
J. Phys. Chem. A, 2007, 111, 5253-5258
DOI: 10.1021/jp0705368

Jerzy Cioslowski, Eduard Matito, Miquel Solà
Properties of Aromaticity Indices Based on the One-Electron Density Matrix
J. Phys. Chem. A, 2007, 111, 6521-6525
DOI: 10.1021/jp0716132

Alexander A. Voityuk, William B. Davis
Hole Transfer Energetics in Structurally Distorted DNA:  The Nucleosome Core Particle
J. Phys. Chem. B, 2007, 111, 2976-2985
DOI: 10.1021/jp066470i

J. M. Matxain, L. A. Eriksson, J. M. Mercero, X. Lopez, M. Piris, J. M. Ugalde, Jordi Poater, Eduard Matito, Miquel Solà
New Solids Based on B12N12 Fullerenes
J. Phys. Chem. C, 2007, 111, 13354-13360
DOI: 10.1021/jp073773j