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Title Critical analysis of spectral solvent shifts calculated by different PCM approaches of representative series of charge-transfer complexes between TCNE and methylated benzenes Author info Šimon Budzák, Ondrej Kyseľ, Miroslav Medveď, Pavel Mach Author Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Co-authors Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Mach Pavel (25%)
Source document Advances in computational spectroscopy (CODECS 2014) : workshop CMST Action CM1002-CODECS, October 23-27, 2014 Bratislava : book of abstracts. S. 111. - Banská Bystrica : Matej Bel University, 2014 / Medveď Miroslav 1971- ; Advances in computational spectroscopy (CODECS 2014) workshop Keywords PCM solvent efekty PCM solvent effects TCNE Language English Country Slovak Republic systematics 54 Public work category AFH No. of Archival Copy 32027 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ Title Computational study of CT excitations in methylated benzenes – TCNE complexes Author info Šimon Budzák ... [et al.] Author Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Co-authors Mach Pavel (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
Source document 11-th Central European Symposium on Theoretical Chemistry : September 2 - 5, 2012 Mariapharr, Austria : conference book. S. 17. - Graz : University of Graz, 2012 ; 11-th Central European Symposium on Theoretical Chemistry European symposium Keywords excitácia s prenosom náboja TCNE metylbenzény methylbenzenes Language English Country Austria systematics 54 Public work category BFA No. of Archival Copy 23336 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ Title Charge transfer excitations in methyl substituted benzene-tetracyanoethylene complexes Author info Šimon Budzák ... [et al.] Author Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Co-authors Kyseľ Ondrej 1937- (25%)
Mach Pavel (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Source document JCS Symposium on Theoretical Chemistry 2011 : conference book : May 18 - 20, Liblice, Czech republic. S. [1]. - Liblice : UOCHB AV ČR, 2011 ; JCS Symposium on Theoretical Chemistry 2011 conference Keywords komplexy metylbenzénu - TCNE tetrakyanoetén UV-VIS spektrum Language English Country Czech Republic systematics 54 Public work category GII No. of Archival Copy 19254 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ Title MP2 and DFT study of IR spectra of TCNE-methylsubstituted benzene complexes: Is charge transfer important? Author info Ondrej Kyseľ ...[et al.] Author Kyseľ Ondrej 1937- (25%)
Co-authors Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Mach Pavel (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Source document International Journal of Quantum Chemistry. Vol. 110, no. 9 (2010), pp. 1712-1728. - Hoboken : Wiley-Blackwell, 2010 Keywords komplexy metylbenzénu - TCNE dipólový moment polarizovateľnosť methylbenzene-TCNE complexes dipole moment polarizability MP2 metóda infračervené spektrum IR spectra Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 15634 Repercussion category BIEDERMANN, Frank - SCHERMAN, Oren A. Cucurbit[8]uril mediated donor-acceptor ternary complexes : a model system for studying charge-transfer interactions. In Journal of physical chemistry B. ISSN 1520-6106, 2012, vol. 116, no. 9, pp. 2842-2849.
KUCHENBECKER, Dennis - JANSEN, Georg. Intermolecular interactions in weak donor-acceptor complexes from symmetry-adapted perturbation and coupled-cluster theory : tetracyanoethylene-benzene and tetracyanoethylene-p-Xylene. In Chemphyschem. ISSN 1439-4235, 2012, vol. 13, no. 11, pp. 2769-2776.
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.
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.
MONEZI, Natalia M. - ANDO, Romulo A. Spectroscopic characterization of charge transfer complexes of TCNE with aromatic amines the first step of tricyanovinylation reaction. In Journal of the Brazilian chemical society. ISSN 0103-5053, 2017, vol. 28, no. 9, pp. 1665-1672.
DOMINGO, Luis R. - RIOS-GUTIERREZ, Mar. On the nature of organic electron density transfer complexes within molecular electron density theory. In Organic and biomolecular chemistry. ISSN 1477-0520, 2019, vol. 17, no. 26, pp. 6478-6488.
PETRUSHENKO, I. K. - PETRUSHENKO, K. B. Absorption properties of a BODIPY-curved graphene nanoflake system : a theoretical investigation. In Spectrochimica acta. Part A : molecular and biomolecular spectroscopy. ISSN 1386-1425, 2020, vol. 224, art. no. 117465, pp. 1-14.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 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.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika