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Reduced dimensionality transition state theory with multi-dimensional tunnelling

Abstract:

Full-dimensional quantum reactive scattering (QRS) calculations provide the most accurate dynamical results which include the rate constants for a chemical reaction. However, the computational costs involved in the calculations scale significantly with the size of the reacting system. Transition State Theory with Multi-Dimensional Tunnelling (TST/MT) and Reduced Dimensionality (RD) methods are two methods that are more efficient in computing reaction rate constants for general polyato...

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Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author

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Supervisor
Role:
Supervisor
Type of award:
MSc by Research
Level of award:
Masters
Awarding institution:
University of Oxford
UUID:
uuid:c8bc6eaf-5e9f-4c05-83b8-d22d3ccb74c6
Deposit date:
2016-09-17

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