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Predicting electronic structure calculation results

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Machine learning molecular dynamics reveals the structural origin of the...

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Impacts investigation of gas barrier on effective thermal conductivity and...

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Author Correction: A machine learning enabled hybrid optimization framework...

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Conformation-Induced stiffening effect of crosslinked polymer thin films

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Crystal plasticity simulations with representative volume element of as-build...

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Identification and analysis of 3D pores in packed particulate materials

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Structure and properties of graphullerene: a semiconducting two-dimensional...

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Investigating the elegance of empty space

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Design principles for sodium superionic conductors

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Energetic perspective on emergent inductance exhibited by magnetic textures...

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Cation-induced changes in the inner- and outer-sphere mechanisms of...

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A study of the wave dynamics of the space–time fractional nonlinear evolution...

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Design of high bulk moduli high entropy alloys using machine learning

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Self-activated superhydrophilic green ZnIn2S4 realizing solar-driven overall...

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Full-scale ab initio simulations of laser-driven atomistic dynamics

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Physics-informed neural networks for solving time-dependent mode-resolved...

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High-throughput density functional theory screening of double transition...

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Machine-learning-accelerated selection of perovskite passivants

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Vanadium and tantalum doping of tin dioxide: a theoretical study

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