Home > Research > Publications & Outputs > Multiscale QM/MM modelling of catalytic systems...

Links

Text available via DOI:

View graph of relations

Multiscale QM/MM modelling of catalytic systems with ChemShell

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Published
  • You Lu
  • Kakali Sen
  • Chin Yong
  • David S. D. Gunn
  • John A. Purton
  • Jingcheng Guan
  • Alec Desmoutier
  • Jamal Abdul Nasir
  • Xingfan Zhang
  • Lei Zhu
  • Qing Hou
  • Joe Jackson-Masters
  • Sam Watts
  • Rowan Hanson
  • Harry N. Thomas
  • Omal Jayawardena
  • Andrew J. Logsdail
  • Scott M. Woodley
  • Hans M. Senn
  • C. Richard A. Catlow
  • Alexey A. Sokol
  • Thomas W. Keal
Close
<mark>Journal publication date</mark>20/04/2023
<mark>Journal</mark>Physical Chemistry Chemical Physics
Issue number33
Volume25
Number of pages20
Pages (from-to)21816-21835
Publication StatusPublished
Early online date20/04/23
<mark>Original language</mark>English

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.