Valence Bond-Based Hybrid Quantum Mechanics Molecular Mechanics Approaches and Proper Inclusion of the Effect of the Surroundings

Avital Shurki, Avital Sharir-Ivry

Research output: Contribution to journalReview articlepeer-review

Original languageEnglish
Pages (from-to)1189-1204
Number of pages16
JournalIsrael Journal of Chemistry
Volume54
Issue number8-9
DOIs
StatePublished - Aug 2014

Keywords

  • Ab initio calculations
  • Enzyme catalysis
  • Quantum mechanics/molecular mechanics
  • Solvent effect
  • Valence bond

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