"LD11086" . . "2013-02-22+01:00"^^ . . "C\u00EDlem tohoto projektu je z\u00EDsk\u00E1n\u00ED spolehliv\u00E9 v\u00FDpo\u010Detn\u00ED metodiky pro popis UV-vis, IR absorp\u010Dn\u00ED, emisn\u00ED spektroskopie a EPR spektroskopie a interpretace experiment\u00E1ln\u011B z\u00EDskan\u00FDch dat pomoc\u00ED vypo\u010Dten\u00FDch charakteristik: a) V\u00FDpo\u010Det p\u0159echod\u016F v elektronov\u00FDch spekter komplex\u016F Re a Pt s organick\u00FDmi ligandy. Pou\u017E\u00EDt\u00ED metodiky zahrnuj\u00EDc\u00ED vliv spin - orbit\u00E1ln\u00ED interakce. b) Teoretick\u00FD model vibra\u010Dn\u00EDch interakc\u00ED v elektronicky excitovan\u00FDch stavech p\u0159enosu n\u00E1boje rheniov\u00FDch komplex\u016F s organick\u00FDmi ligandy. c) Vypracov\u00E1n\u00ED metodiky pro modelov\u00E1n\u00ED statick\u00E9ho i dynamick\u00E9ho vlivu rozpou\u0161t\u011Bdla na spektr\u00E1ln\u00ED charakteristiky komplex\u016F t\u011B\u017Ek\u00FDch p\u0159echodn\u00FDch kov\u016F. d) Pou\u017Eit\u00ED QM/MM/MF p\u0159\u00EDstupu k z\u00EDsk\u00E1n\u00ED statick\u00FDch i dynamick\u00FDch spektr\u00E1ln\u00EDch parametr\u016F v komplexech obsahuj\u00EDc\u00ED proteinov\u00FD \u0159et\u011Bzec a t\u011B\u017Ek\u00FD atom. f) Pou\u017Eit\u00ED vypracovan\u00E9 metodiky na dal\u0161\u00ED nov\u011B z\u00EDskan\u00E9 komplexy s perspektivou uplatn\u011Bn\u00ED v optoelektronice. V\u00FDsledky v\u00FDzkumu pro v\u00FD\u0161e uveden\u00E9 c\u00EDle budou publikov\u00E1ny v mezin\u00E1rodn\u00EDch \u010Dasopisech." . "2015-01-05+01:00"^^ . "http://www.isvav.cz/projectDetail.do?rowId=LD11086"^^ . . . . . . . "quantum chemistry spectrochemistry excited states photophysics photochemistry spectroelectrochemistry"@en . "The main aim of this project is a development of reliable computational methodology for calculation of UV-vis, IR absorption, emission a EPR spectroscopy and interpretation of experimental characteristics obtained for heavy transition metal complexes."@en . . "Quantum chemical interpretation and prediction of spectral characteristics of heavy transition metal complexes"@en . "0"^^ . "Kvantov\u011B chemick\u00E1 interpretace a predikce spektr\u00E1ln\u00EDch vlastnost\u00ED komplex\u016F t\u011B\u017Ek\u00FDch p\u0159echodn\u00FDch kov\u016F." . "2014-05-31+02:00"^^ . . . . "1"^^ . . "30"^^ . . . . . "2011-03-01+01:00"^^ . "30"^^ . . . "0"^^ .