Results: 1854
Marcel Swart
Accurate Spin-State Energies for Iron Complexes
J. Chem. Theory Comput., 2008, 4, 2057-2066
DOI: 10.1021/ct800277aKeywords: 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/S0717-97072008000300005Keywords: 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
J. Oscar C. Jiménez-Halla, Juvencio Robles, Miquel Solà
Coordination and Haptotropic Migration of Cr(CO)3 in Polycyclic Aromatic Hydrocarbons: The Effect of the Size and the Curvature of the Substrate
J. Phys. Chem. A, 2008, 112, 1202-1213
DOI: 10.1021/jp077553h
Ferran Feixas, Eduard Matito, Miquel Solà, Jordi Poater
Analysis of Hückels [4n + 2] Rule through Electronic Delocalization Measures
J. Phys. Chem. A, 2008, 112, 13231-13238
DOI: 10.1021/jp803745f
Verónica Leyva, Inés Corral, Thomas Schmierer, Björn Heinz, Ferran Feixas, Annapaola Migani, Lluís Blancafort, Peter Gilch, Leticia González
Electronic States ofo -Nitrobenzaldehyde: A Combined Experimental and Theoretical Study
J. Phys. Chem. A, 2008, 112, 5046-5053
DOI: 10.1021/jp711949j