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Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis
Vanadyl intermediates are frequently used as mimics for the fleeting Fe(IV)═O intermediate in non-heme iron enzymes that catalyze C–H …
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Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis
Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery
Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure–property …
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Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery
Computational Modeling of Conformer Stability in Benenodin-1, a Thermally Actuated Lasso Peptide Switch
Benenodin-1 is a thermally actuated lasso peptide rotaxane switch with two primary translational isomers that differ in the relative …
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Computational Modeling of Conformer Stability in Benenodin-1, a Thermally Actuated Lasso Peptide Switch
Computational Scaling Relationships Predict Experimental Activity and Rate Limiting Behavior in Homogenous Water Oxidation
While computational screening with first-principles density functional theory (DFT) is essential for evaluating candidate catalysts, …
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Computational Scaling Relationships Predict Experimental Activity and Rate Limiting Behavior in Homogenous Water Oxidation
Detection of multi-reference character imbalances enables a transfer learning approach for chemical discovery with coupled cluster accuracy at DFT cost
Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving …
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Detection of multi-reference character imbalances enables a transfer learning approach for chemical discovery with coupled cluster accuracy at DFT cost
Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT+U
Approximate semilocal density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind …
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Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT+U
Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins
Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We …
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Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins
Irreversible synthesis of an ultrastrong two-dimensional polymeric material
Polymers that extend covalently in two dimensions have attracted recent attention as a means of combining the mechanical strength and …
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Irreversible synthesis of an ultrastrong two-dimensional polymeric material
Large-scale Screening Reveals Geometric Structure Matters More than Electronic Structure in Bioinspired Catalyst Design of Formate Dehydrogenase Mimics
The design of inorganic molecular complexes for the reversible conversion of formate into CO2 inspired by formate dehydrogenase (FDH) …
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Large-scale Screening Reveals Geometric Structure Matters More than Electronic Structure in Bioinspired Catalyst Design of Formate Dehydrogenase Mimics
Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory
The predictive accuracy of density functional theory (DFT) is hampered by delocalization errors, especially for correlated systems such …
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Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory