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Results: 1751

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

Annapaola Migani, Lluís Blancafort, Michael A. Robb, Anthony D. DeBellis
An Extended Conical Intersection Seam Associated with a Manifold of Decay Paths: Excited-State Intramolecular Proton Transfer in
J. Am. Chem. Soc., 2008, 130, 6932-6933
DOI: 10.1021/ja8013924

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

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 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