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) …
MOFs in the time domain
DJ Cerasale, DC Ward, TL Easun - Nature Reviews Chemistry, 2022 - nature.com
Many of the proposed applications of metal–organic framework (MOF) materials may fail to
materialize if the community does not fully address the difficult fundamental work needed to …
materialize if the community does not fully address the difficult fundamental work needed to …
Hierarchical ternary titanium dioxide decorated with graphene quantum dot/ZIF-8 nanocomposite for the photocatalytic degradation of doxycycline and dye using …
B Rabeie, NM Mahmoodi - Journal of Water Process Engineering, 2023 - Elsevier
Herein, the ternary nanostructure of titania (TiO 2) decorated with graphene quantum dot
(GQD)/zeolitic imidazolate framework-8 (ZIF-8)(T/G/Z: TiO 2/GQD/ZIF-8) was synthesized by …
(GQD)/zeolitic imidazolate framework-8 (ZIF-8)(T/G/Z: TiO 2/GQD/ZIF-8) was synthesized by …
The role of phonons in switchable MOFs: a model material perspective
The large cell volume changes of switchable metal–organic frameworks (MOFs) render them
as promising functional materials. Low-frequency phonon modes are known to influence the …
as promising functional materials. Low-frequency phonon modes are known to influence the …
Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions
Phase transitions in flexible metal–organic frameworks or soft porous crystals are mediated
by low-frequency phonons or rigid-unit modes. The alteration of specific building blocks may …
by low-frequency phonons or rigid-unit modes. The alteration of specific building blocks may …
Graphene quantum dot incorporation in the zeolitic imidazolate framework with sodalite (SOD) topology: Synthesis and improving the adsorption ability in liquid phase
B Rabeie, M Mahkam, NM Mahmoodi… - Journal of Environmental …, 2021 - Elsevier
An amazing combination of zero-dimensional graphene quantum dots (GQDs) with three-
dimensional metal-organic frameworks (MOFs) improves the resulting nanocomposite …
dimensional metal-organic frameworks (MOFs) improves the resulting nanocomposite …
Pore opening and breathing transitions in metal-organic frameworks: Coupling adsorption and deformation
Soft porous crystals undergo large structural transformations under a variety of physical
stimuli. Breathing-like transformations, occurring with a large volume change, have been …
stimuli. Breathing-like transformations, occurring with a large volume change, have been …
Mobility of Aromatic Guests and Isobutane in ZIF-8 Metal–Organic Framework Studied by 2H Solid State NMR Spectroscopy
AE Khudozhitkov, SS Arzumanov… - The Journal of …, 2019 - ACS Publications
Metal–organic framework ZIF-8 is renowned for its adsorption and separation properties
influenced by the framework flexibility. Although much effort was put into understanding the …
influenced by the framework flexibility. Although much effort was put into understanding the …
Computational Modeling of Reticular Materials: The Past, the Present, and the Future
Reticular materials rely on a unique building concept where inorganic and organic building
units are stitched together giving access to an almost limitless number of structured ordered …
units are stitched together giving access to an almost limitless number of structured ordered …
Phonons and adsorption-induced deformations in ZIFs: is it really a gate opening?
We report a microscopic model of the phonon-adsorption correlations in flexible metal–
organic framework materials. We analyze the mechanism of the gate opening deformation …
organic framework materials. We analyze the mechanism of the gate opening deformation …