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Results: 1856

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

Fabrizio Sicilia, Lluís Blancafort, Michael J. Bearpark, Michael A. Robb
Quadratic Description of Conical Intersections: Characterization of Critical Points on the Extended Seam
J. Phys. Chem. A, 2007, 111, 2182-2192
DOI: 10.1021/jp067614w

Patrick Bultinck, Ramon Carbó-Dorca
Comment on “Chemoselectives in Acetalization, Thioacetalization, Oxathioacetalization and Azathioacetalization”
J. Phys. Chem. A, 2007, 111, 2640-2640
DOI: 10.1021/jp067333o
OpenAccess: –
Keywords: Molecular similarity

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
OpenAccess: –
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