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Range-separated hybrid functionals for accurate prediction of band gaps of extended sys...
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2023-08-21 |
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Deep learning approach to genome of two-dimensional materials with flat electronic bands
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2023-08-21 |
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Unraveling effects of electron correlation in two-dimensional FenGeTe2 (n？=？3, 4, 5) ...
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2023-08-21 |
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Towards high-throughput many-body perturbation theory: efficient algorithms and automat...
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2023-08-21 |
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Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated...
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2023-08-21 |
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Shift current photovoltaic efficiency of 2D materials
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2023-08-21 |
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Machine learning nonequilibrium electron forces for spin dynamics of itinerant magnets
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2023-08-21 |
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In silico screening for As/Se-free ovonic threshold switching materials
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2023-08-16 |
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Giant multiphononic effects in a perovskite oxide
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2023-08-16 |
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Detecting lithium plating dynamics in a solid-state battery with operando X-ray compute...
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2023-08-16 |
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Validating neural networks for spectroscopic classification on a universal synthetic da...
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2023-08-16 |
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Topological graph-based analysis of solid-state ion migration
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2023-08-16 |
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Thermal conductivity of glasses: first-principles theory and applications
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2023-08-16 |
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Fast and accurate machine learning prediction of phonon scattering rates and lattice th...
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2023-08-16 |
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Understanding and design of metallic alloys guided by phase-field simulations
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2023-08-16 |
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Machine learning molecular dynamics simulation identifying weakly negative effect of po...
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2023-08-16 |
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Center-environment deep transfer machine learning across crystal structures: from spine...
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2023-08-16 |
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Dielectric tunability of magnetic properties in orthorhombic ferromagnetic monolayer CrSBr
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2023-08-16 |
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Designing architected materials for mechanical compression via simulation, deep learnin...
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2023-08-16 |
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Computational discovery of ultra-strong, stable, and lightweight refractory multi-princ...
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2023-08-16 |
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An interpretable deep learning approach for designing nanoporous silicon nitride membra...
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2023-08-16 |
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High-throughput calculations of charged point defect properties with semi-local density...
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2023-08-16 |
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From individual elements to macroscopic materials: in search of new superconductors via...
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2023-08-16 |
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Accelerating material design with the generative toolkit for scientific discovery
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2023-08-16 |
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Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNb...
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2023-08-16 |
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