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Results: 1059

Albert Poater, Xavier Solans-Monfort, Eric Clot, Christophe Copéret, Odile Eisenstein
Understanding d0-Olefin Metathesis Catalysts:  Which Metal, Which Ligands?
J. Am. Chem. Soc., 2007, 129, 8207-8216
DOI: 10.1021/ja070625y

Emili Besalú, Jesus V. de Julián-Ortiz, Lionello Pogliani
Trends and Plot Methods in MLR Studies
J. Chem. Inf. Model., 2007, 47, 751-760
DOI: 10.1021/ci6004959

P. Salvador, I. Mayer
One- and two-center physical space partitioning of the energy in the density functional theory
J. Chem. Phys., 2007, 126, 234113
DOI: 10.1063/1.2741258

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods
J. Comput. Chem., 2007, 28, 1551-1560
DOI: 10.1002/jcc.20653

F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Covalentversus ionic bonding in alkalimetal fluoride oligomers
J. Comput. Chem., 2007, 28, 238-250
DOI: 10.1002/jcc.20547

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

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

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