Results: 6
Sergei F. Vyboishchikov, Alexander A. Voityuk
Iterative Atomic Charge Partitioning of Valence Electron Density
J Comput Chem, 2019, 40, 875-884
DOI: 10.1002/jcc.25771Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis
Alexander A. Voityuk, Sergei F. Vyboishchikov
A simple COSMO-based method for calculation of hydration energies of neutral molecules
Phys. Chem. Chem. Phys., 2019, 21, 18706-18713
DOI: 10.1039/C9CP03010GKeywords: Ab initio theory, Computational chemistry, Method development
Anton J. Stasyuk, Olga A. Stasyuk, Salvatore Filippone, Nazario Martín, Miquel Solà, Alexander A. Voityuk
Stereocontrolled Photoinduced Electron Transfer in Metal-Fullerene Hybrids
Chem. Eur. J., 2018, 24, 13020-13025
DOI: 10.1002/chem.201802381Keywords: Computational chemistry, Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes
Alexander A. Voityuk, Anton J. Stasyuk, Sergei F. Vyboishchikov
A simple model for calculating atomic charges in molecules
Phys. Chem. Chem. Phys., 2018, 20, 23328-23337
DOI: 10.1039/c8cp03764gKeywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis
Lluís Blancafort, Alexander A. Voityuk
Thermally induced hopping model for long-range triplet excitation energy transfer in DNA
Phys. Chem. Chem. Phys., 2018, 20, 4997-5000
DOI: 10.1039/c7cp07811kKeywords: Computational chemistry, Electron and energy transfer, Photochemistry
Lluís Blancafort, Alexander A. Voityuk
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
Phys. Chem. Chem. Phys., 2017, 19, 31007-31010
DOI: 10.1039/C7CP06152HKeywords: Computational chemistry, Electron and energy transfer, Excited states, Method development