articleJournal of Molecular Structure THEOCHEMJul 16, 2003Closed access

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

PSPaul SherwoodAHAlex H. de VriesMFMartyn F. GuestGSGeorg SchreckenbachCRC. Richard A. Catlow

Daresbury Laboratory · Royal Institution of Great Britain · +2 more institutions

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Abstract

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Citation impact

1,050
total citations
FWCI
12.68
Percentile
100%
References
102
Citations per year

Authors

23

Topics & keywords

Topics
Keywords
  • QM/MM
  • Scripting language
  • Catalysis
  • Methanol
  • Reactivity (psychology)
  • Computer science
  • Software
  • Computational science
UN Sustainable Development Goals
  • Industry, innovation and infrastructure
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