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Results: 1431

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

Pedro Salvador, István 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

Adrià Gil, Sílvia Simon, Luis Rodríguez-Santiago, Juan Bertrán, Mariona Sodupe
Influence of the Side Chain in the Structure and Fragmentation of Amino Acids Radical Cations
J. Chem. Theory Comput., 2007, 3, 2210-2220
DOI: 10.1021/ct700055p
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Patrick Bultinck, Robert Ponec, Ramon Carbó-Dorca
Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
J. Comput. Chem., 2007, 28, 152-160
DOI: 10.1002/jcc.20491
Keywords: Molecular similarity

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. Matthias Bickelhaupt, Miquel 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

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
Keywords: Molecular similarity

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