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[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 …
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 …
necessary condition for achieving high performance of gas adsorption and separation. After …
ChatGPT chemistry assistant for text mining and the prediction of MOF synthesis
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 …
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 …
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
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 …
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
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 …
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 …
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 …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
25 years of reticular chemistry
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 …
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 …
nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over …