Multiscale QM/MM modelling of catalytic systems with ChemShell

Lu, You and Sen, Kakali and Yong, Chin and Gunn, David S. D. and Purton, John A. and Guan, Jingcheng and Desmoutier, Alec and Abdul Nasir, Jamal and Zhang, Xingfan and Zhu, Lei and Hou, Qing and Jackson-Masters, Joe and Watts, Sam and Hanson, Rowan and Thomas, Harry N. and Jayawardena, Omal and Logsdail, Andrew J. and Woodley, Scott M. and Senn, Hans M. and Sherwood, Paul and Catlow, C. Richard A. and Sokol, Alexey A. and Keal, Thomas W. (2023) Multiscale QM/MM modelling of catalytic systems with ChemShell. Physical Chemistry Chemical Physics, 25 (33). pp. 21816-21835. ISSN 1463-9076

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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.

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Journal Article
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Physical Chemistry Chemical Physics
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30 May 2023 13:25
Last Modified:
20 Sep 2023 08:15