Applying RPMD to investigate chemical reactions
||Prof. LI Yongle|
||ROOM 9004, Hefei National Laboratory Building|
The determination of chemical reaction coefficients plays central role in the chemical kinetics modeling of combustion, atmospheric and interstellar chemistry by offering key parameters. A recently developed full dimensional approximate quantum dynamics, ring-polymer molecular dynamics (RPMD) provides an efficiency means for achieving high accuracy with less computational cost. Now RPMD has been applied to various kinds of chemical reactions, including barrier-less reactions, confirmed it is an efficient and reliable method for theoretical studies in chemical reaction dynamics.
||Hefei National Laboratory for Physical Sciences at the Microscale|
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