Flexible metal–organic frameworks for gas storage and separation
Flexible metal–organic frameworks (MOFs) have gradually attracted much attention due to
their reversible structural changes and flexible structural responses. The basic research of …
their reversible structural changes and flexible structural responses. The basic research of …
Theoretical and computational methodologies for understanding coordination self-assembly complexes
S Takahashi, S Iuchi, S Hiraoka, H Sato - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
This perspective highlights three theoretical and computational methods to capture the
coordination self-assembly processes at the molecular level: quantum chemical modeling …
coordination self-assembly processes at the molecular level: quantum chemical modeling …
Breathing metal–organic polyhedra controlled by light for carbon dioxide capture and liberation
Metal–organic polyhedra (MOPs) have emerged as versatile platforms for artificial models of
biological systems due to their discrete structure and modular nature. However, the design …
biological systems due to their discrete structure and modular nature. However, the design …
Molecular dynamics simulations of the breathing phase transition of MOF nanocrystallites II: explicitly modeling the pressure medium
One of the most investigated properties of porous crystalline metal-organic frameworks
(MOFs) is their potential flexibility to undergo large changes in unit cell size upon guest …
(MOFs) is their potential flexibility to undergo large changes in unit cell size upon guest …
Effect of Flexibility in Molecular Simulations of Carbon Dioxide Adsorption and Diffusion in a Cuprous Triazolate Framework
Using fixed atom force fields to model gas adsorption in flexible metal–organic frameworks
(MOFs) is known to pose difficulties in accurately reproducing and predicting experimental …
(MOFs) is known to pose difficulties in accurately reproducing and predicting experimental …
Mixed-Metal Ni2+–Mn2+ Paddle Wheels in the Metal–Organic Framework DUT-8(Ni1–xMnx) as Electron Paramagnetic Resonance Probes for Monitoring the …
M Mendt, M Maliuta, S Ehrling… - The Journal of …, 2021 - ACS Publications
The metal–organic framework (MOF) DUT-8 (Ni)[Ni2 (2, 6-ndc) 2 (dabco), 2, 6-ndc= 2, 6-
naphthalenedicarboxylate, dabco= 1, 4-diazabicyclo [2, 2, 2] octane] is an important …
naphthalenedicarboxylate, dabco= 1, 4-diazabicyclo [2, 2, 2] octane] is an important …
MOF‐derived Ni‐WxC/carbon catalysts: Application to cellulose conversion into glycols
J Boulos, F Goc, M Marinova, N Perret… - …, 2024 - Wiley Online Library
In this work, a series of Ni‐WxC/carbon materials have been prepared from a MOF
precursor, DUT‐8 (Ni), following different tungsten deposition routes. After pyrolysis, nickel …
precursor, DUT‐8 (Ni), following different tungsten deposition routes. After pyrolysis, nickel …
London dispersion governs the interaction mechanism of small polar and nonpolar molecules in metal–organic frameworks
In this work, we investigate the adsorption of chlorinated methanes (CH x Cl4–x, x= 0–4) in a
representative layer-pillar metal–organic framework, the flexible MOF Ni2 (ndc) 2 …
representative layer-pillar metal–organic framework, the flexible MOF Ni2 (ndc) 2 …
Investigation of CO2 Orientational Dynamics through Simulated NMR Line Shapes**
The dynamics of carbon dioxide in third generation (ie, flexible) Metal‐Organic Frameworks
(MOFs) can be experimentally observed by 13C NMR spectroscopy. The obtained line …
(MOFs) can be experimentally observed by 13C NMR spectroscopy. The obtained line …
[PDF][PDF] London Dispersion Governs the Interaction
T Heine - 2020 - … .s3.amazonaws.com
London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar
Molecules in Metal-Organic Frameworks Page 1 doi.org/10.26434/chemrxiv.12033804.v2 …
Molecules in Metal-Organic Frameworks Page 1 doi.org/10.26434/chemrxiv.12033804.v2 …