2

Using experimental data in computationally-guided rational design of inorganic materials with machine learning
Fontimonas thermophila Alkane Monooxygenase (FtAlkB) Is an Alkyl Fluoride Dehalogenase
Purified alkane monooxygenase (AlkB) from Fontimonas thermophila (FtAlkB) catalyzes the defluorination of 1-fluorooctane, producing …
PDF Cite DOI
Fontimonas thermophila Alkane Monooxygenase (FtAlkB) Is an Alkyl Fluoride Dehalogenase
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 …
DOI ChemRxiv
Assessing UFF and DFT-Tuned Force Fields for Predicting Experimental Isotherms of MOFs
Enabling Selective Mechanochemical Scission of Network Crosslinks by Exchanging Single Carbon Atoms for Silicon
The tearing of a polymer network arises from mechanochemically coupled bond-breaking events in the backbone of a polymer chain. An …
PDF Cite DOI
Enabling Selective Mechanochemical Scission of Network Crosslinks by Exchanging Single Carbon Atoms for Silicon
Copper-Based Two-Dimensional Conductive Metal–Organic Framework Thin Films for Ultrasensitive Detection of Perfluoroalkyls in Drinking Water
Perfluoroalkyls (PFAS) continue to emerge as a global health threat making their effective detection and capture extremely important. …
PDF Cite DOI
Copper-Based Two-Dimensional Conductive Metal–Organic Framework Thin Films for Ultrasensitive Detection of Perfluoroalkyls in Drinking Water
Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity
Mononuclear Fe enzymes such as heme-containing cytochrome P450 enzymes catalyze a variety of C–H activation reactions under ambient …
PDF Cite DOI
Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity
The Energetic Landscape of CH–π Interactions in Protein–Carbohydrate Binding
CH–π interactions between carbohydrates and aromatic amino acids play an essential role in biological systems that span all domains of …
PDF Cite DOI ChemRxiv
The Energetic Landscape of CH–π Interactions in Protein–Carbohydrate Binding
No Bridge between Us: EXAFS and Computations Confirm Two Distant Iron Ions Comprise the Active Site of Alkane Monooxygenase (AlkB)
Alkane monooxygenase (AlkB) is the dominant enzyme that catalyzes the oxidation of liquid alkanes in the environment. Two recent …
PDF Cite DOI ChemRxiv
No Bridge between Us: EXAFS and Computations Confirm Two Distant Iron Ions Comprise the Active Site of Alkane Monooxygenase (AlkB)
Force-Activated Spin-Crossover in Fe²⁺ and Co²⁺ Transition Metal Mechanophores
Transition metal mechanophores exhibiting force-activated spin-crossover are attractive design targets, yet large-scale discovery of …
PDF Cite DOI ChemRxiv
Force-Activated Spin-Crossover in Fe²⁺ and Co²⁺ Transition Metal Mechanophores
Tuning Metal-Organic Framework Linker Chemistry for Transition Metal Ion Separations
The pressing demand for critical metals necessitates the development of advanced ion separation technologies for circular resource …
PDF Cite DOI
Tuning Metal-Organic Framework Linker Chemistry for Transition Metal Ion Separations