Multiscale QM/MM modelling of catalytic systems with ChemShell-Reference-Cited by-同舟云学术

Multiscale QM/MM modelling of catalytic systems with ChemShell

Published:2023 Issue:33 Volume:25 Page:21816-21835
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lu You¹,Sen Kakali¹^ORCID,Yong Chin¹^ORCID,Gunn David S. D.¹^ORCID,Purton John A.¹^ORCID,Guan Jingcheng²,Desmoutier Alec²,Abdul Nasir Jamal²^ORCID,Zhang Xingfan²^ORCID,Zhu Lei²^ORCID,Hou Qing²^ORCID,Jackson-Masters Joe³,Watts Sam³,Hanson Rowan³,Thomas Harry N.³,Jayawardena Omal³,Logsdail Andrew J.³^ORCID,Woodley Scott M.²^ORCID,Senn Hans M.⁴^ORCID,Sherwood Paul⁵,Catlow C. Richard A.²³^ORCID,Sokol Alexey A.²^ORCID,Keal Thomas W.¹^ORCID

Affiliation:

1. STFC Scientific Computing, Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington, WA4 4AD, UK

2. Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK

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

4. School of Chemistry, University of Glasgow, Joseph Black Building, Glasgow G12 8QQ, UK

5. Department of Chemistry, Lancaster University, Lancaster, LA1 4YB, UK

Abstract

We present an overview of recent developments in the computational chemistry environment ChemShell for multiscale QM/MM modelling of biomolecular and materials catalysts, together with a survey of recent catalysis applications using ChemShell.

Funder

UK Research and Innovation

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00648D

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