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Results: 504

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

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

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

Till von Feilitzsch, Jennifer Tuma, Heike Neubauer, Laurent Verdier, Reinhard Haselsberger, Reiner Feick, Gagik G. Gurzadyan, Alexander A. Voityuk, Christian Griesinger, Maria E. Michel-Beyerle
Chromophore/DNA Interactions:  Femto- to Nanosecond Spectroscopy, NMR Structure, and Electron Transfer Theory
J. Phys. Chem. B, 2008, 112, 973-989
DOI: 10.1021/jp076405o

Alexander A. Voityuk, Miquel Duran
Buckycatcher. A New Opportunity for Charge-Transfer Mediation?
J. Phys. Chem. C, 2008, 112, 1672-1678
DOI: 10.1021/jp075209e

Samat Tussupbayev, Sergei F. Vyboishchikov
Computational Study of the C−H Bond Activation in Ethylene on a Binuclear Ruthenium Complex
Organometallics, 2008, 27, 3681-3692
DOI: 10.1021/om7012309

Ana Gallegos Saliner, Albert Poater, Nina Jeliazkova, Grace Patlewicz, Andrew P. Worth
Toxmatch—A chemical classification and activity prediction tool based on similarity measures
Regulatory Toxicology and Pharmacology, 2008, 52, 77-84
DOI: 10.1016/j.yrtph.2008.05.012

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