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  1. TitleComputational study of charge-transfer excitations in methyl-substituted benzenes – TCNE complexes: theory vs. experiment
    Author infoMiroslav Medveď ... [et al.]
    Author Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
    Co-authors Mach Pavel (25%)
    Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
    Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
    Source document COTAW VII : Namur - 13-14 septembre 2012. S. 13. - Namur : PROSCIMO, 2012 ; COTAW VII
    Keywords charge transfer complexes   excitation energy   DFT metóda  
    LanguageEnglish
    CountryBelgium
    systematics 54
    Public work category BFA
    No. of Archival Copy23353
    Catal.org.BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici
    Databasexpca - PUBLIKAČNÁ ČINNOSŤ
    unrecognised

    unrecognised

  2. NázovTheoretical analysis of charge-transfer electronic spectra of methylated benzenes -TCNE complexes including solvent effects: approaching experiment
    Aut.údajePavel Mach ... [et al.]
    Autor Mach Pavel (25%)
    Spoluautori Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
    Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
    Kysel Ondrej (25%) UMBFP08 - Katedra chémie
    Zdroj.dok. Theoretical Chemistry Accounts. Vol. 131, no. 9 (2012), pp. 1268-1282. - Heidelberg : Springer Verlag, 2012
    Kľúč.slová prenos náboja   excitačná energia   CC2   vplyv rozpúšťadla   charge transfer complexes   excitation energy   PCM solvent effects  
    Jazyk dok.angličtina
    KrajinaSpojené štáty
    Systematika 54
    Kategória publikačnej činnosti ADC
    Číslo archívnej kópie23323
    Kategória ohlasu TSUJI, Y. - YOSHIZAWA, K. Current rectification through π-π Stacking in multilayered donor-acceptor cyclophanes. In Journal of physical chemistry C. ISSN 1932-7447, 2012, vol. 116, no. 50, pp. 26625-26635.
    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.
    KRYKUNOV, Mykhaylo - SETH, Mike - ZIEGLER, Tom. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 18, art. no. 18A502.
    PIACENTE, Giovanni - AMADEI, Andrea - D'ABRAMO, Marco et al. Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 38, pp. 20624-20638.
    GIESEKING, Rebecca L. - RATNER, Mark A. - SCHATZ, George C. Implementation of INDO/SCI with COSMO implicit solvation and benchmarking for solvatochromic shifts. In Journal of physical chemistry A. ISSN 1089-5639, 2016, vol. 120, no. 49, pp. 9878-9885.
    LAURENT, Adele D. - JACQUEMIN, Denis. TD-DFT benchmarks : a review. In International journal of quantum chemistry. ISSN 0020-7608, 2013, vol. 113, no. 17, pp. 2019-2039.
    AQUINO, Adelia J. A. - BORGES, Itamar - NIEMAN, Reed - KOEHN, Andreas - LISCHKA, Hans. Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 38, pp. 20586-20597.
    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.
    Katal.org.BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici
    Báza dátxpca - PUBLIKAČNÁ ČINNOSŤ
    OdkazyPERIODIKÁ-Súborný záznam periodika
    unrecognised

    unrecognised



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