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Results: 1053

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

Josep Comelles, Àlex Pericas, Marcial Moreno-Mañas, Adelina Vallribera, Galí Drudis-Solé, Agusti Lledos, Teodor Parella, Anna Roglans, Santiago García-Granda, Laura Roces-Fernández
Highly Enantioselective Electrophilic Amination and Michael Addition of Cyclic β-Ketoesters Induced by Lanthanides and (S ,S )-ip-pybox:  The Mechanism
J. Org. Chem., 2007, 72, 2077-2087
DOI: 10.1021/jo0622678

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

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, Ángel 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
J. Phys. Chem. B, 2007, 111, 2398-2403
DOI: 10.1021/jp064706c

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