Accurate properties for large molecules  Page description

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Details of project

 
Identifier
126451
Type KKP
Principal investigator Kállay, Mihály
Title in Hungarian Pontos tulajdonságok nagy molekulákra
Title in English Accurate properties for large molecules
Keywords in Hungarian kvantumkémia, lokális korrelációs módszerek, sűrűségfunkcionál elmélet, analitikus gradiensek
Keywords in English quantum chemistry, local correlation methods, density functional theory, analytic gradients
Discipline
Physical Chemistry and Theoretical Chemistry (Council of Physical Sciences)100 %
Ortelius classification: Quantum chemistry
Panel 'Frontline' Research Excellence Program
Department or equivalent Department of Physical Chemistry and Materials Science (Budapest University of Technology and Economics)
Participants Csontos, József
Ganyecz, Ádám
Hégely, Bence
Mester, Dávid
Mezei, Pál Dániel
Nagy, Péter
Rolik, Zoltán
Samu, Gyula
Starting date 2018-01-01
Closing date 2022-12-31
Funding (in million HUF) 150.470
FTE (full time equivalent) 39.00
state running project




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