. . "GAP208/11/0436" . . "2015-05-22+02:00"^^ . "N\u00E1m\u0115tem projektu je fyzik\u00E1ln\u011B korektn\u00ED kvantov\u011B mechanick\u00FD popis vibra\u010Dn\u00ED neharmonicity v dynamice komplexn\u00EDch molekulov\u00FDch \u00FAtvar\u016F a studium jej\u00ED role ve velk\u00FDch molekulov\u00FDch\u00A0 (konforma\u010Dn\u00EDch) reorganizac\u00EDch. Prim\u00E1rn\u00ED pozornost je v\u011Bnov\u00E1na konstrukci p\u00E1rov\u00FDch potenci\u00E1l\u016F metodou homotopick\u00E9ho deformov\u00E1n\u00ED aproximativn\u00EDch (empirick\u00FDch, ab initio) potenci\u00E1ln\u00EDch funkc\u00ED s u\u017Eit\u00EDm p\u0159esn\u00FDch experiment\u00E1ln\u00EDch dat." . . . . . "Vibra\u010Dn\u00ED neharmonicita a kvantov\u00E9 efekty v dynamice molekuly. Konstrukce p\u00E1rov\u00FDch potenci\u00E1l\u016F metodou homotopick\u00E9ho morfingu." . . "8"^^ . "According to the main goal of the project, the research team verified that atomic pair potentials can be viewed as homotopic object, which can be continuously deformed using only few experimental parameters. The results of the project are summarized in 10 impacted publications."@en . "2014-12-31+01:00"^^ . . . . . "The objective is a physically correct quantum mechanical description of the non-harmonic vibrational dynamics of a complex molecular system and exploration of its role in large molecular (conformational) reorganisations. High priority is given to the construction of the pair-potentials using homotopic shape deformation (morphing) of approximate (empirical, ab initio) potential energy functions and accurate experimental data. The aim is to characterise the molecular reorganisations in terms of the individual pathways for conformational changes explicitly involving only relatively small parts (chromophores) of the studied molecules and treat the rest of the total dynamics using perturbation theory."@en . "8"^^ . "0"^^ . "http://www.isvav.cz/projectDetail.do?rowId=GAP208/11/0436"^^ . . "2014-03-31+02:00"^^ . "1"^^ . . "Dle hlavn\u00EDho c\u00EDle projektu \u0159e\u0161itelsk\u00FD t\u00FDm ov\u011B\u0159il, \u017Ee atomov\u00E9 p\u00E1rov\u00E9 potenci\u00E1ly mohou b\u00FDt pova\u017Eov\u00E1ny za homotopick\u00E9 objekty je\u017E lze kontinu\u00E1ln\u011B deformovat na z\u00E1klad\u011B mal\u00E9ho po\u010Dtu experiment\u00E1ln\u00EDch parametr\u016F. V\u00FDsledky projektu jsou vyu\u017Eiteln\u00E9 pro dal\u0161\u00ED teoretick\u00E1 modelov\u00E1n\u00ED. V\u00FDsledky projektu jsou shrnuty v 10 impaktovan\u00FDch publikac\u00EDch."@cs . "0"^^ . . "2011-01-01+01:00"^^ . . . "Vibrational non-harmonicity and quantum effects in molecular dynamics. Constructing pair-potentials using the homotopic shape deformation (morphing)."@en . . "molecular dynamics adiabatic separation perturbation theory homotopic shape deformation quantum effect potential energy function charge transfer conformational instability reduced potential molecular continuum"@en .