Research Highlights
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Mechanism of Fe(II) Chemisorption on Hematite(001) Revealed by Reactive Neural Network Potential Molecular Dynamics
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Solvatomorphic diversity dictates the stability and solubility of metal–organic polyhedra
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Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder
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Electron-molecule collision calculations: a primer
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Global Optimization of Molybdenum Subnanoclusters on Graphene: A Consistent Approach toward Catalytic Applications
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Defining Stable Phases of Open Quantum Systems
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Machine learning the electric field response of condensed phase systems using perturbed neural network potentials
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Weyl nodes in Ce3Bi4Pd3 revealed by dynamical mean-field theory
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Kemeny Constant-Based Optimization of Network Clustering Using Graph Neural Networks
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Computational screening of metalloporphyrin catalysts for the activation of carbon dioxide