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A quantitative uncertainty metric controls error in neural network-driven chemical discovery
Machine learning (ML) models, such as artificial neural networks, have emerged as a complement to high-throughput screening, enabling …
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A quantitative uncertainty metric controls error in neural network-driven chemical discovery
Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation of a Phosphorus–Sulfur Material Having the Composition P2S, a Vulcanized Red Phosphorus That Is Yellow
Thermolysis of a pair of dibenzo-7-phosphanorbornadiene compounds is shown to lead to differing behaviors: phosphinidene sulfide …
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Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation of a Phosphorus–Sulfur Material Having the Composition P2S, a Vulcanized Red Phosphorus That Is Yellow
Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis
Single atom catalysts (SACs) are emergent catalytic materials that have the promise of merging the scalability of heterogeneous …
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Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis
Coding solvation: challenges and opportunities
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Coding solvation: challenges and opportunities
Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models
The conductor-like polarizable continuum model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit …
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Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models
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. …
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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 …
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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