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Molecular dynamics simulations of displacement cascades in LiAlO2 and LiAl5O8...

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Fourier transform-based method for quantifying the three-dimensional...

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Towards near-term quantum simulation of materials

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Atomistic simulation assisted error-inclusive Bayesian machine learning for...

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Machine learning potential assisted exploration of complex defect potential...

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The persistence of memory in ionic conduction probed by nonlinear optics

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An energy-free strategy to elevate anti-icing performance of superhydrophobic...

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Gas adsorption meets deep learning: voxelizing the potential energy surface...

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Ultrafast Bragg coherent diffraction imaging of epitaxial thin films using...

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Q-RBSA: high-resolution 3D EBSD map generation using an efficient quaternion...

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Theoretical optimisation of a novel gas sensor using periodically closed...

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Insights into the DHQ-BN: mechanical, electronic, and optical properties

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Optimal thermodynamic conditions to minimize kinetic by-products in aqueous...

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Publisher Correction: The persistence of memory in ionic conduction probed by...

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High-throughput computational stacking reveals emergent properties in natural...

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A dynamic Bayesian optimized active recommender system for curiosity-driven...

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Waveform shaping in photonic time-crystals

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Intermetallic and dispersoid structures in AA3104 aluminium alloy during...

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Unravelling ultralow thermal conductivity in perovskite Cs2AgBiBr6: dominant...

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Sampling-accelerated prediction of phonon scattering rates for converged...

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