Accurate calculations and predictions of properties of increasingly complex molecules.Supervisor: prof. RNDr. Miroslav Urban, DrSc.
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|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 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|
The following table shows the researcher workers who have been assigned official roles in a project.
|prof. RNDr. Miroslav Urban, DrSc.||zodpovedný riešiteľ|
|RNDr. Andrej Antušek, PhD.||spoluriešiteľ|
|Mgr. Elena Malkin, PhD.||spoluriešiteľ|
|Bc. Alena Micháliková||administratíva|
|Mgr. Andrej Dobrotka, PhD.||spoluriešiteľ|
|Mgr. Filip Holka, PhD.||spoluriešiteľ|