Research Highlights
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Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder
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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
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Short Versus Long Range Exchange Interactions in Twisted Bilayer Graphene
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Computational predictions of hydrogen-assisted fatigue crack growth
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Machine-learning structural reconstructions for accelerated point defect calculations
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Influence of concentration-dependent material properties on the fracture and debonding of electrode particles with core-shell structure
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Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions