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Results: 1907

Benjamin Lasorne, Fabrizio Sicilia, Michael J. Bearpark, Michael A. Robb, Graham A. Worth, Lluís Blancafort
Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry
J. Chem. Phys., 2008, 128, 124307
DOI: 10.1063/1.2839607

David Asturiol, Miquel Duran, Pedro Salvador
Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem
J. Chem. Phys., 2008, 128, 144108
DOI: 10.1063/1.2902974

Alexander A. Voityuk
Thermochemistry of Hydrocarbons. Back to Extended Hückel Theory
J. Chem. Theory Comput., 2008, 4, 1877-1885
DOI: 10.1021/ct8003222

Marcel Swart
Accurate Spin-State Energies for Iron Complexes
J. Chem. Theory Comput., 2008, 4, 2057-2066
DOI: 10.1021/ct800277a
OpenAccess: –
Keywords: Spin states

Fabrizio Sicilia, Lluís Blancafort, Michael J. Bearpark, Michael A. Robb
New Algorithms for Optimizing and Linking Conical Intersection Points
J. Chem. Theory Comput., 2008, 4, 257-266
DOI: 10.1021/ct7002435

A. Patrícia Bento, Miquel Solà, F. Matthias Bickelhaupt
E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study
J. Chem. Theory Comput., 2008, 4, 929-940
DOI: 10.1021/ct700318e

Emili Besalú, Leonel Vera
Internal test set (ITS) method: A new cross-validation technique to assess the predictive capability of QSAR models. Application to a benchmark set of steroids
J. Chil. Chem. Soc., 2008, 53, 1576-1580
DOI: 10.4067/S0717-97072008000300005
OpenAccess: –
Keywords: Predictive Chemistry

Miquel Torrent-Sucarrat, Pedro Salvador, Miquel Solà, Paul Geerlings
The hardness kernel as the basis for global and local reactivity indices
J. Comput. Chem., 2008, 29, 1064-1072
DOI: 10.1002/jcc.20866

Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà
On the performance of some aromaticity indices: A critical assessment using a test set
J. Comput. Chem., 2008, 29, 1543-1554
DOI: 10.1002/jcc.20914

Marcel Swart, F. Matthias Bickelhaupt
QUILD: QUantum-regions interconnected by local descriptions
J. Comput. Chem., 2008, 29, 724-734
DOI: 10.1002/jcc.20834

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