Research output

Predicting partial atomic charges in siliceous zeolites

Research output: Contribution to journalArticleAcademicpeer-review

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    Research areas

  • 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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Details

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