Jul 19, 2019   12:32 p.m. Dušana
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Accurate calculations and predictions of properties of increasingly complex molecules.

Supervisor: prof. RNDr. Miroslav Urban, DrSc.


Basic information   Workers      


This page shows details on the project. The primary projects are displayed together with a list of sub-projects.

Project description:The essence of the project is extending the predictive power of Coupled Cluster CCSD (T)calculations of closed-shell and open-shell molecules, applications of CC method to gradually larger molecules and to provide reference data for DFT methods. We will treat models of biologically important molecules and their complexes. Our aim is obtailing the most accurate electron affinity (EA) of the uracil molecule, including EA as affected by its interaction with water molecules. We will analyze relativistic effects in the metal - lone-pair ligands for the series of molecules and follow the trends in these interactions.
Kind of project:VEGA ()
Department:Institute of Applied Informatics, Automation and Mechatronics (MTF)
Project identification:1/0520/10
Project status:Successfully completed
Project start date :01. 01. 2010
Project close date:31. 12. 2011
Number of workers in the project:6
Number of official workers in the project:6

Official project workers

The following table shows the researcher workers who have been assigned official roles in a project.

OfficerOfficial roles
prof. RNDr. Miroslav Urban, DrSc.zodpovedný riešiteľ
RNDr. Andrej Antušek, PhD.spoluriešiteľ
Mgr. Elena Malkin, PhD.spoluriešiteľ
Bc. Alena Michálikováadministratíva
Mgr. Andrej Dobrotka, PhD.spoluriešiteľ
Mgr. Filip Holka, PhD.spoluriešiteľ