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Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
Approximate density functional theory (DFT) suffers from many-electron self-interaction error, otherwise known as delocalization error, …
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Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations are widely used in studies of enzymatic catalysis. Until recently, …
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How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
Computational Discovery of Hydrogen Bond Design Rules for Electrochemical Ion Separation
Selective ion separation is a major challenge with far-ranging impact from water desalination to product separation in catalysis. …
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Computational Discovery of Hydrogen Bond Design Rules for Electrochemical Ion Separation
Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase
Catechol O-methyltransferase (COMT) is a SAM- and Mg2+-dependent methyltransferase that regulates neurotransmitters through …
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Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase
Global and local curvature in density functional theory
Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure …
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Global and local curvature in density functional theory
Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table
We present a systematic, first-principles study of the role of elemental identity in determining electronic, energetic, and geometric …
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Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table
Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness
Recent algorithmic and hardware advances have enabled the application of electronic structure methods to the study of large-scale …
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Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness
Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics
Colloidal quantum dots (QDs) exhibit highly desirable size- and shape-dependent properties for applications from electronic devices to …
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Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics
Anion-Selective Redox Electrodes: Electrochemically Mediated Separation with Heterogeneous Organometallic Interfaces
Redox species have been explored extensively for catalysis, energy storage, and molecular recognition. It is shown that nanostructured …
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Anion-Selective Redox Electrodes: Electrochemically Mediated Separation with Heterogeneous Organometallic Interfaces
molSimplify: A toolkit for automating discovery in inorganic chemistry
We present an automated, open source toolkit for the first-principles screening and discovery of new inorganic molecules and …
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molSimplify: A toolkit for automating discovery in inorganic chemistry