Ab initio calculations of NMR properties with electron correlation and relativistic effects and vibrational correctionsSupervisor: RNDr. Andrej Antušek, PhD.
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|Project description:||This project is focused on precise ab initio calculations fo NMR properties of molecules. We will explore trends of all important contributions such as electron correlations effects, relativistic effects and vibrational corrections for NMR properties of selected systems. The accuracy which can be reached using "state of the art" quantum chemical methods will be evaluated by comparison of theoretical results and gas-phase NMR experimental values.|
|Kind of project:||VEGA ()|
|Department:||Institute of Materials (MTF)|
|Project status:||Successfully completed|
|Project start date :||01. 02. 2008|
|Project close date:||31. 12. 2010|
|Number of workers in the project:||4|
|Number of official workers in the project:||4|
The following table shows the researcher workers who have been assigned official roles in a project.
|RNDr. Andrej Antušek, PhD.||zodpovedný riešiteľ|
|Bc. Alena Micháliková||administratíva|
|Mgr. Filip Holka, PhD.||spoluriešiteľ|