Exploring the Structural, Dynamic, and Functional Properties of Metal‐Organic Frameworks through Molecular Modeling
This review spotlights the role of atomic‐level modeling in research on metal‐organic
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …
Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery
The modular nature of metal–organic frameworks (MOFs) enables synthetic control over
their physical and chemical properties, but it can be difficult to know which MOFs would be …
their physical and chemical properties, but it can be difficult to know which MOFs would be …
Structure–activity relationships that identify metal–organic framework catalysts for methane activation
In this work, we leverage advances in computational screening based on periodic density
functional theory (DFT) to study a diverse set of experimentally derived metal–organic …
functional theory (DFT) to study a diverse set of experimentally derived metal–organic …
Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory
AS Rosen, JM Notestein… - Journal of computational …, 2019 - Wiley Online Library
Metal–organic frameworks (MOFs) are a class of nanoporous materials with highly tunable
structures in terms of both chemical composition and topology. Due to their tunable nature …
structures in terms of both chemical composition and topology. Due to their tunable nature …
Tuning the Redox Activity of Metal–Organic Frameworks for Enhanced, Selective O2 Binding: Design Rules and Ambient Temperature O2 Chemisorption in a Cobalt …
Metal–organic frameworks (MOFs) with coordinatively unsaturated metal sites are appealing
as adsorbent materials due to their tunable functionality and ability to selectively bind small …
as adsorbent materials due to their tunable functionality and ability to selectively bind small …
Collective breathing in an eightfold interpenetrated metal–organic framework: from mechanistic understanding towards threshold sensing architectures
Functional materials that respond to chemical or physical stimuli through reversible
structural transformations are highly desirable for the integration into devices. Now, a new …
structural transformations are highly desirable for the integration into devices. Now, a new …
Low-Dimensional Metal–Organic Magnets as a Route toward the S = 2 Haldane Phase
J Pitcairn, A Iliceto, L Cañadillas-Delgado… - Journal of the …, 2023 - ACS Publications
Metal–organic magnets (MOMs), modular magnetic materials where metal atoms are
connected by organic linkers, are promising candidates for next-generation quantum …
connected by organic linkers, are promising candidates for next-generation quantum …
Theoretical and Experimental Insights into the Spatial Distribution of Functional Groups in a Multivariate Flexible Metal–Organic Framework
Dynamic multicomponent metal–organic frameworks, comprising numerous functional
groups attached to a flexible backbone, expedite the complexity of coordination chemistry …
groups attached to a flexible backbone, expedite the complexity of coordination chemistry …
Predicting band gaps of MOFs on small data by deep transfer learning with data augmentation strategies
Porphyrin-based MOFs combine the unique photophysical and electrochemical properties of
metalloporphyrins with the catalytic efficiency of MOF materials, making them an important …
metalloporphyrins with the catalytic efficiency of MOF materials, making them an important …
Experimental evidence for vibrational entropy as driving parameter of flexibility in the metal–organic framework ZIF-4 (Zn)
KT Butler, P Vervoorts, MG Ehrenreich… - Chemistry of …, 2019 - ACS Publications
Large structural flexibility in some metal–organic frameworks (MOFs) is not only fascinating
from a fundamental point of view but offers exciting opportunities in the areas of gas sensing …
from a fundamental point of view but offers exciting opportunities in the areas of gas sensing …