Wavepacket dynamics for the future: A general purpose HPC-compliant program.
Lead Research Organisation:
University of Cambridge
Department Name: Chemistry
Abstract
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Organisations
People |
ORCID iD |
| Stuart Althorpe (Principal Investigator) |
Publications
Althorpe SC
(2013)
Derivation of a true (t ? 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing.
in The Journal of chemical physics
Cvitaš MT
(2013)
A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H2 ? H2O + H.
in The Journal of chemical physics
Hele TJ
(2013)
Derivation of a true (t ? 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory.
in The Journal of chemical physics
Zhang Y
(2014)
Shallow-tunnelling correction factor for use with Wigner-Eyring transition-state theory.
in Physical chemistry chemical physics : PCCP
Zhang Y
(2014)
Which Is Better at Predicting Quantum-Tunneling Rates: Quantum Transition-State Theory or Free-Energy Instanton Theory?
in The journal of physical chemistry letters
| Description | Developed new methods for calculating chemical reaction rates from first-principles simulations. |
| Exploitation Route | They can be used by people wishing to compute reaction rates for input into kinetic models of combustion and atmospheric processes. |
| Sectors | Aerospace, Defence and Marine,Chemicals,Energy,Environment |
| Description | They have been used to calculate the rates of chemical reactions, and to elucidate the role of quantum effects on the rates and mechanisms of these reactions. They have also been taken up by other theoretical groups, who have used the results to develop new theories of multi-surface chemical reactions designed to treat charge-transfer processes. |