"DFT a TD DFT sudie isomern\u00EDch line\u00E1rn\u00EDch benzodifuranol\u016F, benzodipyrrolinon\u016F a jejich homolog\u016F"@cs . . . . . "2009" . . "Benzodifuranones; Benzodipyrrolinones; DFT and TD DFT study"@en . "DFT a TD DFT sudie isomern\u00EDch line\u00E1rn\u00EDch benzodifuranol\u016F, benzodipyrrolinon\u016F a jejich homolog\u016F" . "24 oboustran\u011B isomerick\u00FDch a pi-isoelektronicky line\u00E1rn\u00EDch polyacen\u016F bylo zkoum\u00E1no pomoc\u00ED DFT. Energie vertik\u00E1ln\u00EDch excitac\u00ED byla spo\u010Dtena v z\u00E1vislosti na \u010Dase (TD DFT) a semiempirickou ZINDO metodou. Ob\u011B metody predikovaly podobn\u00E9 energie nejni\u017E\u0161\u00EDch povlen\u00FDch spektr\u00E1n\u00EDch p\u0159echod\u016F a jejich z\u00E1vislost na velikosti konjugovan\u00E9ho syst\u00E9mu, ale v\u00FDrazn\u00FD rozd\u00EDl mezi predikc\u00ED energie symetrie zak\u00E1zan\u00FDch p\u0159echod\u016F. Srovn\u00E1n\u00ED s m\u011B\u0159en\u00EDm spekter p\u0159i n\u00EDzk\u00FDch teplot\u00E1ch uk\u00E1zaly vy\u0161\u0161\u00ED p\u0159esnost TD DFT v\u00FDsledk\u016F ne\u017E ZINDO." . "RIV/60108975:_____/09:#0000139" . "10"^^ . "24 mutually isomeric and pi-isoelectronic linear polyacenes were investigated by density functional theory (DFT). Vertical excitation energies were computed by time dependent (TD) DFT and semiempirical ZINDO methods. Both methods predict the similar energies of the lowest allowed spectral transition and its dependence on a size of a conjugated system, but strikingly differ in a prediction of the energies of symmetry forbidden transitions. The comparison with experimental room and low temperature absorption spectra favours the TD DFT results to the ZINDO ones."@en . . "DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues"@en . "RIV/60108975:_____/09:#0000139!RIV10-MPO-60108975" . "P(2A-1TP1/041)" . . . . . "24 oboustran\u011B isomerick\u00FDch a pi-isoelektronicky line\u00E1rn\u00EDch polyacen\u016F bylo zkoum\u00E1no pomoc\u00ED DFT. Energie vertik\u00E1ln\u00EDch excitac\u00ED byla spo\u010Dtena v z\u00E1vislosti na \u010Dase (TD DFT) a semiempirickou ZINDO metodou. Ob\u011B metody predikovaly podobn\u00E9 energie nejni\u017E\u0161\u00EDch povlen\u00FDch spektr\u00E1n\u00EDch p\u0159echod\u016F a jejich z\u00E1vislost na velikosti konjugovan\u00E9ho syst\u00E9mu, ale v\u00FDrazn\u00FD rozd\u00EDl mezi predikc\u00ED energie symetrie zak\u00E1zan\u00FDch p\u0159echod\u016F. Srovn\u00E1n\u00ED s m\u011B\u0159en\u00EDm spekter p\u0159i n\u00EDzk\u00FDch teplot\u00E1ch uk\u00E1zaly vy\u0161\u0161\u00ED p\u0159esnost TD DFT v\u00FDsledk\u016F ne\u017E ZINDO."@cs . "935" . "Vy\u0148uchal, Jan" . . "1"^^ . "NL - Nizozemsko" . "DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues"@en . "Hrdina, Radim" . "3"^^ . . "[30FF8E89DC43]" . "DFT a TD DFT sudie isomern\u00EDch line\u00E1rn\u00EDch benzodifuranol\u016F, benzodipyrrolinon\u016F a jejich homolog\u016F"@cs . "310127" . . "Lu\u0148\u00E1k, Stanislav" . "DFT a TD DFT sudie isomern\u00EDch line\u00E1rn\u00EDch benzodifuranol\u016F, benzodipyrrolinon\u016F a jejich homolog\u016F" . "0022-2860" . "Journal of Molecular Structure" . . .