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Results: 846

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

A. Patrícia Bento, Miquel Solà, F. Matthias Bickelhaupt
E2 and S_N2 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

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

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

Mireia Güell, Josep M. Luis, Miquel Solà, Marcel Swart
Importance of the Basis Set for the Spin-State Energetics of Iron Complexes
J. Phys. Chem. A, 2008, 112, 6384-6391
DOI: 10.1021/jp803441m

J. Oscar C. Jiménez-Halla, Juvencio Robles, Miquel Solà
Coordination and Haptotropic Migration of Cr(CO)
J. Phys. Chem. A, 2008, 112, 7310-7310
DOI: 10.1021/jp805507t

Martín Félix, Alexander A. Voityuk
Parameters For Excess Electron Transfer in DNA. Estimation Using Unoccupied Kohn−Sham Orbitals and TD DFT
J. Phys. Chem. A, 2008, 112, 9043-9049
DOI: 10.1021/jp803636x

Khatcharin Siriwong, Alexander A. Voityuk
π Stack Structure and Hole Transfer Couplings in DNA Hairpins and DNA. A Combined QM/MD Study
J. Phys. Chem. B, 2008, 112, 8181-8187
DOI: 10.1021/jp802222e