Modeling condensed phase reactions using system-specific, high-precision, reactive force fields  Page description

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Details of project

  
Identifier
147031
Type FK
Principal investigator Daru, János
Title in Hungarian Oldatfázisban lejátszódó reakciók realisztikus modellezése rendszer specifikus, nagy pontosságú reaktív erőterekkel
Title in English Modeling condensed phase reactions using system-specific, high-precision, reactive force fields
Keywords in Hungarian hullámfüggvény elmélet, sűrűségfunkcionál elmélet, gépi tanulás, út integrál
Keywords in English wave function theory, density functional theory, machine learning, path integral
Discipline
Physical Chemistry and Theoretical Chemistry (Council of Physical Sciences)100 %
Panel Chemistry 1
Department or equivalent Institute of Chemistry (Eötvös Loránd University)
Participants Jaradat, Khaled Taher Nameq
Kubicskó, Károly
Mészáros, Bence Balázs
Starting date 2024-01-01
Closing date 2027-11-30
Funding (in million HUF) 42.800
FTE (full time equivalent) 14.80
state running project




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