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Results: 1752

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

Alexandra T. P. Carvalho, Marcel Swart, Joost N. P. Van Stralen, Pedro A. Fernandes, Maria J. Ramos, F. Matthias Bickelhaupt
Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues
J. Phys. Chem. B, 2008, 112, 2511-2523
DOI: 10.1021/jp7104665
Keywords: Molecular Dynamics simulations

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

J. Oscar C. Jiménez-Halla, Juvencio Robles, Miquel Solà
Intramolecular Haptotropic Rearrangements of the Tricarbonylchromium Complex in Small Polycyclic Aromatic Hydrocarbons
Organometallics, 2008, 27, 5230-5240
DOI: 10.1021/om800505j

Nenad Juranicń, J.J. Dannenberg, Gabriel Cornilescu, Pedro Salvador, Elena Atanasova, Hee-Chul Ahn, Slobodan Macura, John L. Markley, Franklyn G. Prendergast
Structural dependencies of protein backbone
Protein Sci., 2008, 17, 768-776
DOI: 10.1110/ps.073331608

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

Bernard Kirtman, Josep M. Luis
Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing
The Journal of Chemical Physics, 2008, 128, 114101-
DOI: 10.1063/1.2889950
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties