Interactions in bio and nanosystemsSupervisor: prof. RNDr. Miroslav Urban, DrSc.
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|Project description:||The bonding characteristics, including chemical and hydrogen bonds up to weak intermolecular interactions are essential in apparently remote areas like biophysics and material sciences. Recently, we obtained benchmark data for properties of molecules and their interactions, using the Coupled Cluster CCSD(T) method capable of recovering a substantial part of the electron correlation. It provides reliable predictions of molecular properties. Our innovations allow CC molecular calculations with more than 80 correlated electrons and basis sets with up to 1500 functions. Real applications require properties of large molecules and clusters, inaccessible to rigorous methods. We will use computationally less demanding DFT and semiempirical methods, too.|
|Kind of project:||APVV - Všeobecná výzva ()|
|Department:||Institute of Materials (MTF)|
|Project status:||Successfully completed|
|Project start date :||01. 05. 2011|
|Project close date:||31. 10. 2014|
|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.
|Mária Rešetková, MBA||administratíva|
|prof. RNDr. Miroslav Urban, DrSc.||zodpovedný riešiteľ|
|RNDr. Andrej Antušek, PhD.||spoluriešiteľ|
|Mgr. Filip Holka, PhD.||spoluriešiteľ|