. "ab initio calculations, theoretical photodynamics, intermolecular coulomb decay, auger processes, spectroscopy, photoremovable protecting groups, radiation chemistry"@en . "Rychl\u00FD rozvoj rentgenov\u00E9 spektroskopie roztok\u016F a objevy dosud neprozkouman\u00FDch jev\u016F jako je intermolekul\u00E1rn\u00ED coulombovsk\u00FD rozpad vyvol\u00E1vaj\u00ED nutnost adekv\u00E1tn\u00EDho teoretick\u00E9ho popisu t\u011Bchto jev\u016F. V navrhovan\u00E9m projektu se zam\u011B\u0159ujeme na rozs\u00E1hl\u00E9 ab initio simulace rentgenov\u00E9 spektroskopie a fotodynamiky v hydratovan\u00FDch syst\u00E9mech. Projekt je zalo\u017Een na t\u0159ech z\u00E1kladn\u00EDch bloc\u00EDch. P\u0159edn\u011B budou vyv\u00EDjeny a implementov\u00E1ny nov\u00E9 v\u00FDpo\u010Detn\u00ED techniky: metody neadiabatick\u00E9 dynamiky, modelov\u00E1n\u00ED roztoku \u010Di teoretick\u00E9 spektroskopie budou adaptov\u00E1ny pro pou\u017Eit\u00ED v oblasti radia\u010Dn\u00ED chemie. Tyto teoretick\u00E9 p\u0159\u00EDstupy pak budou pou\u017Eity na studium (i) fotoemise solvatovan\u00FDch syst\u00E9m\u016F se zvl\u00E1\u0161tn\u00EDm z\u0159etelem na fenom\u00E9n ICD (ii) dynamiky n\u00E1sleduj\u00EDc\u00ED po emisi elektronu. Budou uva\u017Eov\u00E1ny r\u016Fzn\u00E9 aplikace jako je uvoln\u011Bn\u00ED fotolabiln\u00ED skupiny rentgenov\u00FDm z\u00E1\u0159en\u00EDm." . " spectroscopy" . "http://www.isvav.cz/projectDetail.do?rowId=GA13-34168S"^^ . . "ab initio calculations" . . " theoretical photodynamics" . " intermolecular coulomb decay" . "2014-03-31+02:00"^^ . "1"^^ . . . . "2"^^ . "0"^^ . "2"^^ . . " photoremovable protecting groups" . "0"^^ . . "2017-12-31+01:00"^^ . "GA13-34168S" . . . "Ab Initio Simulations of X-ray Initiated Photodynamics and Spectroscopy in Water Solutions"@en . . . "2013-02-01+01:00"^^ . . . "Inspired by a rapid development of X-ray solution spectroscopy and emergence of hitherto unobserved phenomena such as Intermolecular Coulomb Decay (ICD), the project focuses on large-scale ab initio simulations of X-ray spectroscopy and X-ray photodynamics in hydrated systems. The project comprises three research blocks. In the method development part, the techniques of non-adiabatic dynamics, solvent modeling and theoretical spectroscopy will be transplanted to the core-electron processes. The developed and implemented theoretical approaches will be used for modeling of (i) photoemission processes in solvated systems with a particular emphasize on the ICD phenomenon, and (ii) dynamics following the electron emission. Various applications such as X-ray initiated uncaging will be considered."@en . "Ab initio simulace rentgenov\u00E9 fotodynamiky a spektroskopie ve vodn\u00FDch roztoc\u00EDch" . . . . "2015-04-23+02:00"^^ . " auger processes" .