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MP2, DFT-D, and PCM study of the HMB-TCNE complex: thermodynamics, electric properties, and solvent effects
Title MP2, DFT-D, and PCM study of the HMB-TCNE complex: thermodynamics, electric properties, and solvent effects Author info Ondrej Kysel ... [et al.] Co-authors Kyseľ Ondrej 1937- (25%)
Another authors Budzák Šimon 1982- (Author) (25%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (Author) (25%) UMBFP08 - Katedra chémie
Mach Pavel (Author) (25%)
Source document International Journal of Quantum Chemistry. Vol. 108, no. 9 (2008), pp. 1533-1545. - Hoboken : Wiley-Blackwell, 2008 Keywords HMB-TCNE komplex termodynamické vlastnosti elektrické vlastnosti MP2 metóda PCM solvent efekty HMB-TCNE complex thermodynamic properties electric properties MP2 method PCM solvent effects Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 10152 Repercussion category REZAC, Jan - JURECKA, Petr - RILEY, Kevin E. - CERNY, Jiri - VALDES, Haydee - PLUHACKOVA, Kristyna - BERKA, Karel - REZAC, Tomas - PITONAK, Michal - VONDRASEK, Jiri - HOBZA, Pavel. Quantum chemical benchmark energy and geometry database for molecular clusters and complex molecular systems (www.begdb.com): a users manual and examples. In Collection of Czechoslovak chemical communications. ISSN 0010-0765, 2008, vol. 73, no. 10, pp. 1261-1270.
KOVALCHUK, K. - LANDMAN, M. - MASALOVA, I. A computational study of the succinimide derivative surfactant. In Journal of dispersion science and technology. ISSN 0193-2691, 2013, vol. 34, no. 6, pp. 778-784.
CHIU, Chih-Chung - HUNG, Chih-Chang - CHENG, Po-Yuan. Ultrafast charge recombination dynamics in ternary electron donor-acceptor complexes : (benzene)(2)-tetracyanoethylene complexes. In Journal of physical chemistry B. ISSN 1520-6106, 2016, vol. 120, no. 48, pp. 12390-12403.
CHIU, Chih-Chung - HUNG, Chih-Chang - CHEN, Chien-Lin - CHENG, Po-Yuan. Ultrafast time-resolved broadband fluorescence studies of the benzene-tetracyanoethylene complex : solvation, vibrational relaxation, and charge recombination dynamics. In Journal of physical chemistry B. ISSN 1520-6106, 2013, vol. 117, no. 33, pp. 9734-9756.
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