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Protection of tissue physicochemical properties using polyfunctional crosslinkers
Understanding complex biological systems requires the system-wide characterization of both molecular and cellular features. Existing …
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Protection of tissue physicochemical properties using polyfunctional crosslinkers
Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation
Enzymes have evolved to facilitate challenging reactions at ambient conditions with specificity seldom matched by other catalysts. …
PDF Cite DOI ChemRxiv
Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation
Electronic Structure Origins of Surface-Dependent Growth in III–V Quantum Dots
Indium phosphide quantum dots (QDs) have emerged as a promising candidate to replace more toxic II–VI CdSe QDs, but production of …
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Electronic Structure Origins of Surface-Dependent Growth in III–V Quantum Dots
Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry
Machine learning the electronic structure of open shell transition metal complexes presents unique challenges, including robust and …
PDF Cite DOI ChemRxiv
Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry
When Is Ligand pKa a Good Descriptor for Catalyst Energetics? In Search of Optimal CO2 Hydration Catalysts
We present a detailed study of nearly 70 Zn molecular catalysts for CO2 hydration from four diverse ligand classes ranging from …
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When Is Ligand pKa a Good Descriptor for Catalyst Energetics? In Search of Optimal CO2 Hydration Catalysts
Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network
Machine learning (ML) has emerged as a powerful complement to simulation for materials discovery by reducing time for evaluation of …
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Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network
Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by FeIV═O
Computational high-throughput screening is an essential tool for catalyst design, limited primarily by the efficiency with which …
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Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by FeIV═O
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Approximate density functional theory (DFT) is widely used in chemistry and physics, despite delocalization errors that affect …
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Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer
Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations provide key insights into enzyme structure–function relationships. …
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Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer
Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) energetic piecewise linearity with …
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Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost