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

Cite this

Wolffis, Jarod J. ; Vanpoucke, Danny E. P. ; Sharma, Amit ; Lawler, Keith V. ; Forster, Paul M. / Predicting partial atomic charges in siliceous zeolites. In: Microporous and Mesoporous Materials. 2019 ; Vol. 277. pp. 184-196.
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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",
author = "Wolffis, {Jarod J.} and Vanpoucke, {Danny E. P.} and Amit Sharma and Lawler, {Keith V.} and Forster, {Paul M.}",
year = "2019",
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doi = "10.1016/j.micromeso.2018.10.028",
language = "English",
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journal = "Microporous and Mesoporous Materials",
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Predicting partial atomic charges in siliceous zeolites. / Wolffis, Jarod J.; Vanpoucke, Danny E. P.; Sharma, Amit; Lawler, Keith V.; Forster, Paul M.

In: Microporous and Mesoporous Materials, Vol. 277, 15.03.2019, p. 184-196.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Predicting partial atomic charges in siliceous zeolites

AU - Wolffis, Jarod J.

AU - Vanpoucke, Danny E. P.

AU - Sharma, Amit

AU - Lawler, Keith V.

AU - Forster, Paul M.

PY - 2019/3/15

Y1 - 2019/3/15

KW - Zeolite

KW - Partial charge

KW - Molecular mechanics

KW - DFT

KW - T-atom substitution

KW - Acid catalysis

KW - DENSITY-FUNCTIONAL THEORY

KW - MONTE-CARLO SIMULATIONS

KW - EXTENDING HIRSHFELD-I

KW - EQUATION-OF-STATE

KW - FORCE-FIELD

KW - ORTHORHOMBIC FRAMEWORK

KW - INTERATOMIC POTENTIALS

KW - MOLECULAR SIMULATIONS

KW - POPULATION ANALYSIS

KW - WATER-ADSORPTION

U2 - 10.1016/j.micromeso.2018.10.028

DO - 10.1016/j.micromeso.2018.10.028

M3 - Article

VL - 277

SP - 184

EP - 196

JO - Microporous and Mesoporous Materials

JF - Microporous and Mesoporous Materials

SN - 1387-1811

ER -