Banchmark calculations for identifying reliable quantum chemical components for QM/MM and fragment based methods  Page description

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Details of project

 
Identifier
124293
Type KH
Principal investigator Szalay, Péter
Title in Hungarian Biológiai makromolekulák leírásához használt QM/MM és fragmens alapú módszerek kvantumkémiai összetevőire vonatkozó referenciaszámítások elvégzése
Title in English Banchmark calculations for identifying reliable quantum chemical components for QM/MM and fragment based methods
Keywords in Hungarian kvantumkémia, biomolekulák tulajdonságai, QM/MM, fragmens módszerek
Keywords in English quantum chemistry, properties of biomolecules, QM/MM, fragment based methods
Discipline
Physical Chemistry and Theoretical Chemistry (Council of Physical Sciences)100 %
Ortelius classification: Physical chemistry
Panel Committee on excellent publications
Department or equivalent Institute of Chemistry (Eötvös Loránd University)
Starting date 2017-10-01
Closing date 2019-09-30
Funding (in million HUF) 19.998
FTE (full time equivalent) 0.40
state running project




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