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Results: 106

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Hypsochromic solvent shift of the charge separation band in ionic donor-acceptor Li+ @C60 ⊂[10]CPP
Chem. Commun., 2019, 55, 11195-11198
DOI: 10.1039/C9CC05787K
Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry

Antony J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers
Chem. Eur. J., 2019, 25, 2577-2585
DOI: 10.1002/chem.201804999
Keywords: Density Functional Theory, Electron and energy transfer, Electron delocalization, Excited states, Fullerenes

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.25771
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Photoinduced Charge Shift in Li+ -Doped Giant Nested Fullerenes
J. Phys. Chem. C, 2019, 123, 16525-16532
DOI: 10.1021/acs.jpcc.9b02354
Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry

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/C9CP03010G
Keywords: Ab initio theory, Computational chemistry, Method development

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Photoinduced electron transfer and unusual environmental effects in fullerene–Zn-porphyrin–BODIPY triads
Phys. Chem. Chem. Phys., 2019, 21, 25098-25107
DOI: 10.1039/C9CP04104D
Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry

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.201802381
Keywords: Computational chemistry, Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes

Marina Corbella, AlexanderA. Voityuk, Carles Curutchet
How abasic sites impact hole transfer dynamics in GC-rich DNA sequences
Phys. Chem. Chem. Phys., 2018, 20, 23123-23131
DOI: 10.1039/C8CP03572E

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/c8cp03764g
Keywords: 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/c7cp07811k
Keywords: Computational chemistry, Electron and energy transfer, Photochemistry

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