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When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins
Hydrogen bonds (HBs) play an essential role in the structure and catalytic action of enzymes, but a complete understanding of HBs in …
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When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins
Ionization behavior of nanoporous polyamide membranes
Escalating global water scarcity necessitates high-performance desalination membranes, for which fundamental understanding of …
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Ionization behavior of nanoporous polyamide membranes
Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts
The design of selective and active C–H activation catalysts for direct methane-to-methanol conversion is challenging. Bioinspired …
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Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts
Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening
Despite its widespread use in chemical discovery, approximate density functional theory (DFT) is poorly suited to many targets, such as …
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Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening
Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost
Multireference (MR) diagnostics are common tools for identifying strongly correlated electronic structure that makes single-reference …
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Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost
Understanding the diversity of the metal-organic framework ecosystem
Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal nodes and organic linkers. At present, over 90,000 …
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Understanding the diversity of the metal-organic framework ecosystem
Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics
High-throughput computational screening typically employs methods (i.e., density functional theory or DFT) that can fail to describe …
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Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics
Uncovering Alternate Pathways to Nafion Membrane Degradation in Fuel Cells with First-Principles Modeling
Polymer electrolyte membrane fuel cells (PEMFCs) represent promising energy storage solutions, but challenges remain to maximize their …
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Uncovering Alternate Pathways to Nafion Membrane Degradation in Fuel Cells with First-Principles Modeling
Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase
Quantum-mechanical/molecular-mechanical (QM/MM) methods are essential to the study of metalloproteins, but the relative importance of …
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Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase
Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization
The accelerated discovery of materials for real world applications requires the achievement of multiple design objectives. The …
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Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization