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Results: 1432

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

Milan Remko, Marcel Swart, F. Matthias Bickelhaupt
Conformational Behavior of Basic Monomeric Building Units of Glycosaminoglycans: Isolated Systems and Solvent Effect
J. Phys. Chem. B, 2007, 111, 2313-2321
DOI: 10.1021/jp0646271

Pedro Salvador, Robert Wieczorek, J. J. Dannenberg
Direct Calculation of trans-Hydrogen-Bond 13C-15N 3-Bond J-Couplings in Entire Polyalanine α-Helices. A Density Functional Theory Study
J. Phys. Chem. B, 2007, 111, 2398-2403
DOI: 10.1021/jp064706c

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

Pedro Salvador, Amaparo Asensio, J. J. Dannenberg
The Effect of Aqueous Solvation upon α-Helix Formation for Polyalanines
J. Phys. Chem. B, 2007, 111, 7462-7466
DOI: 10.1021/jp071899a

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