How well do conventional atomistic simulations predict adsorption binding sites in metal–organic frameworks compared to experiment?

Classical force fields tend to reliably reproduce experimentally characterized adsorption binding site locations in MOFs, even when adsorption isotherms disagree. Accuracy of approximations of conventional simulations are evaluated.

Publication Details

Journal: Materials Advances
Published: 2026-01-01
DOI: https://doi.org/10.1039/d6ma00185h
Primary Topic: Metal-Organic Frameworks: Synthesis and Applications
Type: article
Field-Weighted Citation Impact: 0.00

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article

How well do conventional atomistic simulations predict adsorption binding sites in metal–organic frameworks compared to experiment?

Jan 1, 2026

Materials Advances

Metal-Organic Frameworks: Synthesis and Applications

article

How well do conventional atomistic simulations predict adsorption binding sites in metal–organic frameworks compared to experiment?

January 1, 2026article en

Abstract

Materials Advances

Openalex Percentile: Top 11%

Metal-Organic Frameworks: Synthesis and Applications

DOI Open Access PDF OpenAlex

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How well do conventional atomistic simulations predict adsorption binding sites in metal–organic frameworks compared to experiment? · Materials Advances (2026) | TGRS Research Map | TGRS