Results: 108
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
Anton J. Stasyuk, Miquel Solà, Alexander A. Voityuk
Reliable charge assessment on encapsulated fragment for endohedral systems
Sci. Rep., 2018, SR 8, Article Number 2882
DOI: 10.1038/s41598-018-21240-0Keywords: Chemical bonding, Density Functional Theory, Endohedral fullerenes, Nanocages
Alexander A. Voityuk
Electronic Couplings for Photoinduced Electron Transfer and Excitation Energy Transfer Computed Using Excited States of Noninteracting Molecules
J. Phys. Chem. A, 2017, 121, 5414-5419
DOI: 10.1021/acs.jpca.7b03924
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
JuanPablo Martínez, Miquel Solà, Alexander A. Voityuk
The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes
Chem-Eur J., 2016, 22, 17305-17310
DOI: 10.1002/chem.201603504
Quansong Li, Angelo Giussani, Javier Segarra-Martí, Artur Nenov, Ivan Rivalta, Alexander A. Voityuk, Shaul Mukamel, Daniel Roca-Sanjuán, Marco Garavelli, Lluís Blancafort
Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate
Chem-Eur J., 2016, 22, 7497–7507
DOI: 10.1002/chem.201505086
JuanPablo Martínez, Miquel Solà, Alexander A. Voityuk
Theoretical estimation of the rate of photoinduced charge transfer reactions in triphenylamine C60 donor-acceptor conjugate
J. Comput. Chem., 2016, 37, 1396-1405
DOI: 10.1002/jcc.24355
Alexander A. Voityuk, Miquel Solà
Photoinduced Charge Separation in the Carbon Nano-Onion C60 @C240
J. Phys. Chem. A, 2016, 120, 5798-5804
DOI: 10.1021/acs.jpca.6b04127
Lin Ma, Peng Hu, Hui Jiang, Christian Kloc, Handong Sun, Cesare Soci, Alexander A. Voityuk, Maria E. Michel-Beyerle, Gagik G. Gurzadyan
Single photon triggered dianion formation in TCNQ and F4TCNQ crystals
Sci. Rep., 2016, 6, 28510
DOI: 10.1038/srep28510