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Assessing UFF and DFT-tuned Force Fields for Predicting Experimental Isotherms of MOFs
Metal-organic frameworks (MOFs) are promising materials for gas storage and separation applications due to their high tunability and …
ChemRxiv
Blueprints for the Geometric Control of NHC-CDI Isomers
Copper-based 2D Conductive Metal Organic Framework Thin Films for Ultrasensitive Detection of Perfluoroalkyls in Drinking water
CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening
We present an updated version of the CoRE MOF database, which includes a curated set of computation-ready MOF crystal structures …
ChemRxiv
Tracing the stepwise Darwinian evolution of a plant halogenase
Halogenation chemistry is rare in plant metabolism, with the chloroalkaloid acutumine produced by Menispermaceae species being the only …
bioRXiv
Enabling Selective Mechanochemical Scission of Network Crosslinks by Exchanging Single Carbon Atoms for Silicon
Controlled Gel Toughening with Tetrafunctional Cyclobutane Mechanophores
ChemRxiv
Alkane Monooxygenase (AlkB) is an Alkyl Fluoride Dehalogenase
A Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity
High-Throughput Discovery of Ferrocene Mechanophores with Enhanced Reactivity and Network Toughening
ChemRxiv