2

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 …
PDF Cite DOI ChemRxiv
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 …
PDF Cite DOI
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 …
PDF Cite DOI
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 …
PDF Cite DOI ChemRxiv
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 …
PDF Cite DOI
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. …
PDF Cite DOI ChemRxiv
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 …
PDF Cite DOI arXiv
Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
Quantifying Electronic Effects in QM and QM/MM Biomolecular Modeling with the Fukui Function
Multi-scale quantum-mechanical/molecular-mechanical (QM/MM) and large-scale QM simulation provide valuable insight into enzyme …
PDF Cite DOI
Quantifying Electronic Effects in QM and QM/MM Biomolecular Modeling with the Fukui Function
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships
Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal …
PDF Cite DOI arXiv
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships