[HTML][HTML] Recent advances in computational modeling of MOFs: From molecular simulations to machine learning

H Demir, H Daglar, HC Gulbalkan, GO Aksu… - Coordination Chemistry …, 2023 - Elsevier
The reticular chemistry of metal–organic frameworks (MOFs) allows for the generation of an
almost boundless number of materials some of which can be a substitute for the traditionally …

Metal–organic frameworks and derived materials as photocatalysts for water splitting and carbon dioxide reduction

J Chen, R Abazari, KA Adegoke, NW Maxakato… - Coordination Chemistry …, 2022 - Elsevier
One of the currently proposed solutions for finding alternatives to fossil fuels and combating
environmental pollution concerns the development of advanced materials for clean and …

Emerging trends in porous materials for CO 2 capture and conversion

G Singh, J Lee, A Karakoti, R Bahadur, J Yi… - Chemical Society …, 2020 - pubs.rsc.org
The presence of an excessive concentration of CO2 in the atmosphere needs to be curbed
with suitable measures including the reduction of CO2 emissions at stationary point sources …

Photocatalytic CO2 reduction over metal-organic framework-based materials

D Li, M Kassymova, X Cai, SQ Zang… - Coordination Chemistry …, 2020 - Elsevier
Photocatalytic reduction of carbon dioxide (CO 2) into high value-added chemicals using
clean and renewable solar energy is a very promising pathway to address energy and …

Recent advances in MOF-based photocatalysis: environmental remediation under visible light

Q Wang, Q Gao, AM Al-Enizi, A Nafady… - Inorganic Chemistry …, 2020 - pubs.rsc.org
Visible light-induced photocatalysis is a promising way for environmental remediation due to
efficient utilization of solar energy. Recently, metal–organic frameworks (MOFs) have …

Metal–organic frameworks: molecules or semiconductors in photocatalysis?

N Kolobov, MG Goesten… - Angewandte Chemie …, 2021 - Wiley Online Library
In the realm of solids, metal–organic frameworks (MOFs) offer unique possibilities for the
rational engineering of tailored physical properties. These derive from the modular …

Stability of ZIF-8 nanopowders in bacterial culture media and its implication for antibacterial properties

M Taheri, D Ashok, T Sen, TG Enge, NK Verma… - Chemical Engineering …, 2021 - Elsevier
The stability and degradation characteristics of metal–organic frameworks (MOFs) in liquid
media dictate their use in biomedical engineering applications. In this study, the antibacterial …

Electronic structure modeling of metal–organic frameworks

JL Mancuso, AM Mroz, KN Le, CH Hendon - Chemical reviews, 2020 - ACS Publications
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Cerium metal–organic framework for photocatalysis

XP Wu, L Gagliardi, DG Truhlar - Journal of the American …, 2018 - ACS Publications
Ligand-to-metal charge transfer (LMCT) can bring about the separation of photogenerated
charges. Here we calculate the electronic structures of metal–organic frameworks (MOFs) …

Recent advances in strategies to modify MIL-125 (Ti) and its environmental applications

K Yue, X Zhang, S Jiang, J Chen, Y Yang, F Bi… - Journal of Molecular …, 2021 - Elsevier
Abstract MIL-125 (Ti) is a kind of Ti-MOF that has been deeply researched and is widely
used in adsorption, photocatalysis, electrode materials, sensors and other applications. This …