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Results: 108

Cristina Butchosa, Sílvia Simon, Lluís Blancafort, Alexander A. Voityuk
On the performance of the Kohn–Sham orbital approach in the calculation of electron transfer parameters. The three state model
Phys. Chem. Chem. Phys., 2014, 16, 17154-17162
DOI: 10.1039/c4cp02117g

Alexander A. Voityuk, R. A. Marcus, M. E. Michel-Beyerle
On the mechanism of photoinduced dimer dissociation in the plant UVR8 photoreceptor
Proceedings of the National Academy of Sciences, 2014, 111, 5219-5224
DOI: 10.1073/pnas.1402025111

ChristopherJ. Lech, AnhTuân Phan, Maria-Elisabeth Michel-Beyerle, Alexander A. Voityuk
Electron-Hole Transfer in G-Quadruplexes with Different Tetrad Stacking Geometries: A Combined QM and MD Study
J. Phys. Chem. B, 2013, 117, 9851-9856
DOI: 10.1021/jp404788t

Alexander A. Voityuk
Estimation of Electronic Coupling for Photoinduced Charge Separation and Charge Recombination Using the Fragment Charge Difference Method
J. Phys. Chem. C, 2013, 117, 2670-2675
DOI: 10.1021/jp311891h

Alexander A. Voityuk
Effects of dynamic disorder on exciton delocalization and photoinduced charge separation in DNA
Photochem. Photobiol. Sci., 2013, 12, 1303-1309
DOI: 10.1039/c2pp25389e

Frank H. Wallrapp, Alexander A. Voityuk, Victor Guallar, Qiang Cui
In-silico Assessment of Protein-Protein Electron Transfer. A Case Study: Cytochrome c Peroxidase – Cytochrome c
PLoS Comput Biol, 2013, 9, e1002990
DOI: 10.1371/journal.pcbi.1002990

Alexander A. Voityuk
Intermediate neglect of differential overlap for spectroscopy
WIREs. Comput. Mol. Sci., 2013, 3, 515-527
DOI: 10.1002/wcms.1141

Yuri A. Berlin, Alexander A. Voityuk, Mark A. Ratner
DNA Base Pair Stacks with High Electric Conductance: A Systematic Structural Search
ACS Nano, 2012, 6, 8216-8225
DOI: 10.1021/nn3030139

Cristina Butchosa, Sílvia Simon, Alexander A. Voityuk
Conformational dependence of the electronic coupling in guanine-tryptophan complexes: A DFT study
Int. J. Quantum Chem., 2012, 112, 1838-1843
DOI: 10.1002/qua.23077

Cristina Butchosa, Sílvia Simon, Lluís Blancafort, Alexander A. Voityuk
MS-CASPT2 Study of Hole Transfer in GuanineIndole Complexes Using the Generalized MullikenHush Method: Effective Two-State Treatment
J. Phys. Chem. B, 2012, 116, 7815-7820
DOI: 10.1021/jp303675h


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