QM/毫米
催化作用
多尺度建模
纳米技术
材料科学
化学
计算化学
有机化学
作者
You 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
摘要
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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(2025-6-4)
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