Predicting partial atomic charges in siliceous zeolites

Jarod J. Wolffis, Danny E. P. Vanpoucke, Amit Sharma, Keith V. Lawler, Paul M. Forster

Research output: Contribution to journalArticleAcademicpeer-review

Original languageEnglish
Pages (from-to)184-196
Number of pages13
JournalMicroporous and Mesoporous Materials
Volume277
DOIs
Publication statusPublished - 15 Mar 2019

Keywords

  • Zeolite
  • Partial charge
  • Molecular mechanics
  • DFT
  • T-atom substitution
  • Acid catalysis
  • DENSITY-FUNCTIONAL THEORY
  • MONTE-CARLO SIMULATIONS
  • EXTENDING HIRSHFELD-I
  • EQUATION-OF-STATE
  • FORCE-FIELD
  • ORTHORHOMBIC FRAMEWORK
  • INTERATOMIC POTENTIALS
  • MOLECULAR SIMULATIONS
  • POPULATION ANALYSIS
  • WATER-ADSORPTION

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