The application of QM/MM simulations in heterogeneous catalysis

Author:

Bramley Gabriel Adrian1,Beynon Owain Tomos1ORCID,Stishenko Pavel Viktorovich1,Logsdail Andrew James1ORCID

Affiliation:

1. Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Park Place, CF10 3AT, UK

Abstract

The QM/MM simulation method is applied to a range processes and systems relevant to heterogeneous catalysis, where an interplay of an extensive environment and local reactive interactions drives a process of interest through a funnel on a complex energy landscape.

Funder

UK Research and Innovation

Coleg Cymraeg Cenedlaethol

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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