A collection of forcefield precursors for metal-organic frameworks

A host of important performance properties for metal-organic frameworks (MOFs) and other complex materials can be calculated by modeling statistical ensembles. The principle challenge is to develop accurate and computationally efficient interaction models for these simulations. Two major approaches...

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Veröffentlicht in:	RSC advances 2019-11, Vol.9 (63), p.36492-3657
Hauptverfasser:	Chen, Taoyi, Manz, Thomas A
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Computer simulation Density functional theory Dipole moments Dispersion Electron clouds Interaction models Mathematical models Metal-organic frameworks Molecular dynamics Organic chemistry Parameterization Parameters Precursors Quadrupoles
Online-Zugang:	Volltext
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