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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/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

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/s41598-018-21240-0
Keywords: 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/C7CP06152H
Keywords: 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

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