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Harnessing Organic Ligand Libraries for First-Principles Inorganic Discovery: Indium Phosphide Quantum Dot Precursor Design Strategies
Indium phosphide quantum dots (QDs) represent promising replacements for more toxic QDs, but InP QD production lags behind other QD …
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Harnessing Organic Ligand Libraries for First-Principles Inorganic Discovery: Indium Phosphide Quantum Dot Precursor Design Strategies
Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering
Prediction of spin-state ordering in transition metal complexes is essential for understanding catalytic activity and designing …
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Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering
Systematic Quantum Mechanical Region Determination in QM/MM Simulation
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies …
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Systematic Quantum Mechanical Region Determination in QM/MM Simulation
Depolymerization Pathways for Branching Lignin Spirodienone Units Revealed with ab Initio Steered Molecular Dynamics
Lignocellulosic biomass is an abundant, rich source of aromatic compounds, but direct utilization of raw lignin has been hampered by …
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Depolymerization Pathways for Branching Lignin Spirodienone Units Revealed with ab Initio Steered Molecular Dynamics
Predicting electronic structure properties of transition metal complexes with neural networks
High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory …
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Predicting electronic structure properties of transition metal complexes with neural networks
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