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Results: 819

Sílvia Osuna, Marcel Swart, Josep M. Campanera, Josep M. Poblet, Miquel Solà
Chemical Reactivity of D3h C78 (Metallo)Fullerene: Regioselectivity Changes Induced by Sc3N Encapsulation
J. Am. Chem. Soc., 2008, 130, 6206-6214
DOI: 10.1021/ja711167v

A. Voityuk
Conformations of poly{G}–poly{C} π stacks with high hole mobility
J. Chem. Phys., 2008, 128, 045104
DOI: 10.1063/1.2823015

Alexander A. Voityuk
Electronic couplings and on-site energies for hole transfer in DNA: Systematic quantum mechanical/molecular dynamic study
J. Chem. Phys., 2008, 128, 115101
DOI: 10.1063/1.2841421

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 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

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
Keywords: Spin states

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