"Hlavn\u00EDm c\u00EDlem projektu bylo p\u0159etvo\u0159en\u00ED metody Discrete Momentum Representation (DMR), p\u016Fvodn\u011B navr\u017Een\u00E9 pro popis sr\u00E1\u017Eek elektron\u016F s hmotou v plynn\u00E9 f\u00E1zi, na metodu schopnou popsat sr\u00E1\u017Eky elektron\u016F s povrchy. V sou\u010Dasnosti se ab-inito studie vibra\u010Dn\u00ED dynamiky syst\u00E9m\u016F p\u0159i sr\u00E1\u017Ece s elektrony omezuj\u00ED na molekuly se 2-4 atomy. Proto byl v\u00FDvoj DMR metody pro pevnou f\u00E1zi prov\u00E1zen modely pro efektivn"@cs . . . . "The main goal of the project was to modify Discrete Momentum Representation (DMR) method, originally designed for description of collisions of electrons with a gas phase matter, to a method able to describe collisions of the electrons with surfaces. I the present time all the ab-intio studies of scattering vibrational dynamics are restricted to molecules with 2-4 atoms. Therefore the development"@en . . . "GA202/08/0631" . . . . . . " surfaces" . "0"^^ . "2010-04-06+02:00"^^ . . " theory" . "0"^^ . "1"^^ . "11"^^ . "Projekt je zam\u011B\u0159en na v\u00FDvoj ab-initio metod a n\u00E1stroj\u016F pro teoretick\u00E9 modelov\u00E1n\u00ED a studium elektronov\u00E9 spektroskopie (EELS) molekul a klastr\u016F adsorbovan\u00FDch na povr\u0161\u00EDch. Z\u00E1kladem pro tento v\u00FDzkum bude neelastick\u00E1 DMR metoda, kter\u00E1 byla vyvinuta na\u0161\u00ED skupinou pro studium elektronov\u00E9 spektroskopie v plynn\u00E9 f\u00E1zi. Struktura povrchu a energetick\u00E9 p\u00E1sy budou modelov\u00E1ny pomoc\u00ED existuj\u00EDc\u00EDch a zaveden\u00FDch metod a program\u016F jako jsou VASP a WIEN2k. Prvn\u00ED f\u00E1ze projektu bude sm\u011B\u0159ov\u00E1na na studium vibra\u010Dn\u00EDch EELS spekter mal\u00FDch uhlovod\u00EDk\u016F na povr\u0161\u00EDch zeolit\u016F, kov\u016F a oxid\u016F kov\u016F. Tyto v\u00FDsledky a n\u00E1stroje budou m\u00EDt v\u00FDznamn\u00E9 praktick\u00E9 dopady na pochopen\u00ED a intepretaci EELS spekter reakc\u00ED, kter\u00E9 prob\u00EDhaj\u00ED na povr\u0161\u00EDch." . "11"^^ . "Modelling of the electron energy loss spectra of molecules adsorbed on surfaces by use of the DMR method"@en . . "2015-02-09+01:00"^^ . "2008-01-01+01:00"^^ . "2010-12-31+01:00"^^ . "Modelov\u00E1n\u00ED elektronov\u00FDch spekter molekul adsorbovan\u00FDch na povr\u0161\u00EDch pomoci DMR metody" . "The goal of the project is to develop ab-initio methods and tools for a theoretical modelling of the electron-loss spectroscopy (EELS) on surfaces. The starting point for this research will be the inelastic DMR method developed in our group for EELS modelling in the gas phase. The surface structure and energetic bands will be described by the existing and well-established methods and codes as VASP and WIEN2k. In the first stage we focus the research on a study of vibrational EELS spectra of small hydrocarbons on the metallic and metallic-oxide surfaces. These results and tools developed are of a great importance for the understanding and interpretation of the EELS spectra for all sorts of surface reactions as for example the surface catalysis."@en . . . "EELS; surfaces; catalysis; theory; scattering; DMR"@en . . " scattering" . . . . " catalysis" . . "http://www.isvav.cz/projectDetail.do?rowId=GA202/08/0631"^^ . "EELS" .