May 22, 2019   1:42 p.m. Júlia, Juliana
Academic information system

Projects


Interactions in bio and nanosystems

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 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 identification:APVV-0059-10
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

Official project workers

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

OfficerOfficial roles
Mária Rešetková, MBAadministratíva
prof. RNDr. Miroslav Urban, DrSc.zodpovedný riešiteľ
RNDr. Andrej Antušek, PhD.spoluriešiteľ
Mgr. Filip Holka, PhD.spoluriešiteľ