2

Improving Gas Adsorption Modeling for MOFs by Local Calibration of Hubbard U Parameters
While computational screening with density functional theory (DFT) is frequently employed for the screening of metal-organic frameworks …
PDF Cite DOI ChemRxiv
Improving Gas Adsorption Modeling for MOFs by Local Calibration of Hubbard U Parameters
Self-Amplified HF Release and Polymer Deconstruction Cascades Triggered by Mechanical Force
Hydrogen fluoride (HF) is a versatile reagent for material transformation, with applications in self-immolative polymers, remodeled …
PDF Cite DOI
Self-Amplified HF Release and Polymer Deconstruction Cascades Triggered by Mechanical Force
Angle-strained sila-cycloalkynes
Second row elements in small- and medium-rings modulate strain. Herein we report the synthesis of two novel oligosilyl-containing …
PDF Cite DOI
Angle-strained sila-cycloalkynes
How Do Differences in Electronic Structure Affect the Use of Vanadium Intermediates as Mimics in Nonheme Iron Hydroxylases?
We study active-site models of nonheme iron hydroxylases and their vanadium-based mimics using density functional theory to determine …
PDF Cite DOI ChemRxiv
How Do Differences in Electronic Structure Affect the Use of Vanadium Intermediates as Mimics in Nonheme Iron Hydroxylases?
Visible-Light-Mediated Macrocyclization for the Formation of Azetine-Based Dimers
Macrocyclic dimeric lactones have pharmacological activities that make them attractive synthetic targets, but typical synthetic …
PDF Cite DOI ChemRxiv
Visible-Light-Mediated Macrocyclization for the Formation of Azetine-Based Dimers
Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify
Metalloenzymes catalyze a wide range of chemical transformations, with the active site residues playing a key role in modulating …
PDF Cite DOI
Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify
Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts
We performed a large-scale density functional theory comparison of polyolefin C–H hydroxylation trends across over 200 Fe and Ru …
PDF Cite DOI ChemRxiv
Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts
Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion
The absence of a synthetic catalyst that can selectively oxidize methane to methanol motivates extensive study of single-site catalysts …
PDF Cite DOI ChemRxiv
Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion
Benchmarking Nitrous Oxide Adsorption and Activation in Metal-Organic Frameworks Bearing Coordinatively Unsaturated Metal Centers
Anthropogenic emissions of N2O, the third most abundant greenhouse gas after CO2 and CH4, are contributing to global climate change. …
PDF Cite DOI ChemRxiv
Benchmarking Nitrous Oxide Adsorption and Activation in Metal-Organic Frameworks Bearing Coordinatively Unsaturated Metal Centers
Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes
Spin-crossover (SCO) complexes are materials that exhibit changes in the spin state in response to external stimuli, with potential …
PDF Cite DOI ChemRxiv
Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes