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Machine Learning for the Discovery, Design, and Engineering of Materials
Machine learning (ML) has become a part of the fabric of high-throughput screening and computational discovery of materials. Despite …
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Machine Learning for the Discovery, Design, and Engineering of Materials
Machine Learning Reveals Key Ion Selectivity Mechanisms in Polymeric Membranes
Designing single-species selective membranes for high-precision separations requires a fundamental understanding of the molecular …
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Machine Learning Reveals Key Ion Selectivity Mechanisms in Polymeric Membranes
Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts
Doped graphitic single-atom catalysts (SACs) with isolated iron sites have similarities to natural enzymes and molecular biomimetics …
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Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts
MOFSimplify, machine learning models with extracted stability data of three thousand metal–organic frameworks
We report a workflow and the output of a natural language processing (NLP)-based procedure to mine the extant metal–organic framework …
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MOFSimplify, machine learning models with extracted stability data of three thousand metal–organic frameworks
Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry
Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition-metal …
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Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry
New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts
Despite decades of effort, no earth-abundant homogeneous catalysts have been discovered that can selectively oxidize methane to …
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New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts
Probing the mechanism of isonitrile formation by a non-heme iron(II)-dependent oxidase/decarboxylase
The isonitrile moiety is an electron-rich functionality that decorates various bioactive natural products isolated from diverse …
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Probing the mechanism of isonitrile formation by a non-heme iron(II)-dependent oxidase/decarboxylase
Representations and Strategies for Transferable Machine Learning Improve Model Performance in Chemical Discovery
Strategies for machine-learning (ML)-accelerated discovery that are general across material composition spaces are essential, but …
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Representations and Strategies for Transferable Machine Learning Improve Model Performance in Chemical Discovery
The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts
High-throughput computational catalyst studies are typically carried out using density functional theory (DFT) with a single, …
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The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts
Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations
Knowledge of the chemical bonding of HfO and HfB ground and low-lying electronic states provides essential insights into a range of …
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Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations