Development of methods for the construction of accurate and fast-evaluable potential energy surfaces and their application in the investigation of the dynamics of elementary reactions  Page description

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Details of project

 
Identifier
120776
Type PD
Principal investigator Nagy, Tibor
Title in Hungarian Módszerek fejlesztése pontos és gyorsan számítható analitikus potenciálisenergia-felületek előállítására és alkalmazásuk elemi reakciók dinamikájának vizsgálatában
Title in English Development of methods for the construction of accurate and fast-evaluable potential energy surfaces and their application in the investigation of the dynamics of elementary reactions
Keywords in Hungarian elemi reakciók, potenciálisenergia-felületek, reaktív erőterek, reakciódinamika, reakciókinetika
Keywords in English elementary reactions, potential energy surfaces, reactive force fields, reaction dynamics, reaction kinetics
Discipline
Physical Chemistry and Theoretical Chemistry (Council of Physical Sciences)100 %
Ortelius classification: Physical chemistry
Panel Chemistry 1
Department or equivalent Institute of Materials and Environmental Chemistry (Research Center of Natural Sciences)
Starting date 2016-10-01
Closing date 2019-12-31
Funding (in million HUF) 15.087
FTE (full time equivalent) 2.28
state running project




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