Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 33(25), p. 21816-21835, 2023
DOI: 10.1039/d3cp00648d
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Multiscale QM/MM modelling of catalytic systems with ChemShell
Journal article published in 2023 by
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
and other authors.
,
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
and other authors.
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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.