Multiscale QM/MM modelling of catalytic systems with ChemShell
2023; Royal Society of Chemistry; Volume: 25; Issue: 33 Linguagem: Inglês
10.1039/d3cp00648d
ISSN1463-9084
AutoresYou Lü, Kakali Sen, Chin W. 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 Martin Senn, Paul Sherwood, C. Richard A. Catlow, Alexey A. Sokol, Thomas W. Keal,
Tópico(s)Mesoporous Materials and Catalysis
ResumoWe 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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