ReviewThe journal of physical chemistry letters2023
Beyond the Status Quo: Density Functional Tight Binding and Neural Network Potentials as a Versatile Simulation Strategy to Characterize Host-Guest Interactions in Metal- and Covalent Organic Frameworks.
Review in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
7 citing papers in PubMed, 11 citations in OpenAlex.
- Tackling Orientational Isomerism in Metal-Organic Frameworks Comprising Low-Symmetry Linker Molecules via Simulated Annealing Featuring a Neural Network Potential.Journal of computational chemistry · 2026Article
- DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations.Journal of computational chemistry · 2026Article
- Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr-Compounds for Biomedical and Material Science Applications.Journal of computational chemistry · 2025Article
- Comparative Study of UMCM-9 Polymorphs: Structural, Dynamic, and Hydrogen Storage Properties via Atomistic Simulations.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Equipartitioning of Molecular Degrees of Freedom in MD Simulations of Gaseous Systems via an Advanced Thermostatization Strategy.Journal of chemical theory and computation · 2025Article
- Polarity profiling of porous architectures: solvatochromic dye encapsulation in metal-organic frameworks.Journal of materials chemistry. C · 2024Article
- Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5─A Semi-empirical Molecular Dynamics Study.The journal of physical chemistry. B · 2023Article
Corrections and comments
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Authors and funding
7 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In recent years, research focused on synthesis, characterization, and application of metal-organic frameworks (MOFs) has attracted increased interest, from both an experimental as well as a theoretical perspective. Self-consistent charge density functional tight binding (SCC DFTB) in conjunction with a suitable constrained molecular dynamics (MD) simulation protocol provides a versatile and flexible platform for the study of pristine MOFs as well as guest@MOF systems. Although being a semi-empirical quantum mechanical method, SCC DFTB inherently accounts for polarization and many-body contributions, which may become a limiting factor in purely force field-based simulation studies. A number of examples such as CO
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.