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Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective
Not all nanopores are created equal. By definition, nanopores have characteristic diameters or conduit widths between ∼1 and 100 nm. …
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Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective
Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation
Metal–oxo moieties are important catalytic intermediates in the selective partial oxidation of hydrocarbons and in water splitting. …
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Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation
Reply to “Comment on ‘Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis’”
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Reply to “Comment on ‘Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis’”
Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?
Approximate, semilocal density functional theory (DFT) suffers from delocalization error that can lead to a paradoxical model of …
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Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry
Recent transformative advances in computing power and algorithms have made computational chemistry central to the discovery and design …
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Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry
Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases
Methyl transferases (MTases) are a well-studied class of enzymes for which competing enzymatic enhancement mechanisms have been …
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Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases
The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: The Case of SyrB2/SyrB1
Biosynthetic enzyme complexes selectively catalyze challenging chemical transformations, including alkane functionalization (e.g., …
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The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: The Case of SyrB2/SyrB1
Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis
We investigate unexpectedly short non-covalent distances (<85% of the sum of van der Waals radii) in X-ray crystal structures of …
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Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models
High-throughput computational screening for chemical discovery mandates the automated and unsupervised simulation of thousands of new …
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Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models
Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT
Density functional theory (DFT) is widely applied to both molecules and materials, but well known energetic delocalization and static …
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Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT