[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 …

Isoreticular chemistry within metal–organic frameworks for gas storage and separation

W Fan, X Zhang, Z Kang, X Liu, D Sun - Coordination chemistry reviews, 2021‏ - Elsevier
Precise control of the pore size and environment of metal–organic framework (MOF) is a
necessary condition for achieving high performance of gas adsorption and separation. After …

ChatGPT chemistry assistant for text mining and the prediction of MOF synthesis

Z Zheng, O Zhang, C Borgs, JT Chayes… - Journal of the …, 2023‏ - ACS Publications
We use prompt engineering to guide ChatGPT in the automation of text mining of metal–
organic framework (MOF) synthesis conditions from diverse formats and styles of the …

Combining machine learning and computational chemistry for predictive insights into chemical systems

JA Keith, V Vassilev-Galindo, B Cheng… - Chemical …, 2021‏ - ACS Publications
Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

ChatMOF: an artificial intelligence system for predicting and generating metal-organic frameworks using large language models

Y Kang, J Kim - Nature communications, 2024‏ - nature.com
ChatMOF is an artificial intelligence (AI) system that is built to predict and generate metal-
organic frameworks (MOFs). By leveraging a large-scale language model (GPT-4, GPT-3.5 …

Metal–organic frameworks for water harvesting and concurrent carbon capture: a review for hygroscopic materials

H Lin, Y Yang, YC Hsu, J Zhang, C Welton… - Advanced …, 2024‏ - Wiley Online Library
As water scarcity becomes a pending global issue, hygroscopic materials prove a significant
solution. Thus, there is a good cause following the structure–performance relationship to …

Rare earth-based nanomaterials in electrocatalysis

C Li, P Wang, M He, X Yuan, Z Fang, Z Li - Coordination Chemistry …, 2023‏ - Elsevier
The positioning and incomplete filling of 4f electrons give rare earths unique
physicochemical properties, giving them great potential in electrocatalysis. The rare earth …

Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021‏ - ACS Publications
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

25 years of reticular chemistry

R Freund, S Canossa, SM Cohen… - Angewandte Chemie …, 2021‏ - Wiley Online Library
At its core, reticular chemistry has translated the precision and expertise of organic and
inorganic synthesis to the solid state. While initial excitement over metal–organic …

Understanding the diversity of the metal-organic framework ecosystem

SM Moosavi, A Nandy, KM Jablonka, D Ongari… - Nature …, 2020‏ - nature.com
Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal
nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over …