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Mechanoradical-chain C(sp³)–C(sp²) coupling with unactivated arenes
Solvent-free mechanochemistry enables reactivity and selectivity, which are difficult to achieve in solution, particularly for poorly …
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Mechanoradical-chain C(sp³)–C(sp²) coupling with unactivated arenes
Enerzyme: An Efficient Reactive Neural Network Potential Training Framework for Enzyme Cluster Models with Application to Methyltransferases
Quantum mechanical (QM) cluster models provide an effective framework for mechanistic studies of enzymatic reactions but QM …
DOI arXiv
Enerzyme: An Efficient Reactive Neural Network Potential Training Framework for Enzyme Cluster Models with Application to Methyltransferases
The Key Role of Solvation in Enhancing Electrochemical Promotion of Brønsted Acid Catalysis
Electrostatic polarization of catalyst-solution interfaces can modulate the rate of liquid-phase heterogeneous Brønsted acid catalysis …
DOI ChemRxiv
The Key Role of Solvation in Enhancing Electrochemical Promotion of Brønsted Acid Catalysis
ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table
Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art …
DOI arXiv
ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table
Dynamic Charge Distribution as a Key Driver of Catalytic Reactivity in an Artificial Metalloenzyme
Miniature artificial metalloenzymes provide a simplified platform to extract design principles for engineering catalysts that …
DOI ChemRxiv
Computational Design of N-Heterocyclic Carbene Mechanocatalysts
Mechanochemical activation of catalysts, such as N-heterocyclic carbene (NHC) complexes, can enable precise reaction control, …
PDF Cite DOI ChemRxiv
Computational Design of N-Heterocyclic Carbene Mechanocatalysts
BOS-TMC Data Set: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) data set, a set of density functional theory (DFT) properties for …
PDF Cite DOI arXiv
BOS-TMC Data Set: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
Out-of-Equilibrium Confinement Catalysis Mediated by Compressive Force
Biological systems sustain non-equilibrium states through continuous energy inputs such as light or chemical fuels, whereas synthetic …
Cite DOI ChemRxiv
Out-of-Equilibrium Confinement Catalysis Mediated by Compressive Force
Stability-Aware Multi-Objective Discovery of Metal-Organic Frameworks for Direct Air Capture
The direct air capture (DAC) of carbon dioxide from the atmosphere requires sorbents that combine strong adsorption at dilute CO2 …
PDF Cite DOI ChemRxiv
Stability-Aware Multi-Objective Discovery of Metal-Organic Frameworks for Direct Air Capture
Engineering In-Plane Anisotropy in 2D Materials via Surface-Bound Ligands
2D materials exhibiting in-plane anisotropy enable novel functionality in electronic, optoelectronic, and photonic devices, yet their …
PDF Cite DOI arXiv
Engineering In-Plane Anisotropy in 2D Materials via Surface-Bound Ligands