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Extrapolative prediction of small-data molecular property using quantum...

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Tailoring electronic and optical properties of hBN/InTe and hBN/GaTe...

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Non-collinear magnetic atomic cluster expansion for iron

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Effect of vacancy defects on thermal transport properties of tungsten nitride...

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Automatic feature engineering for catalyst design using small data without...

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Nb3Cl8: a prototypical layered Mott-Hubbard insulator

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Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics

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Unconventionally fast transport through sliding dynamics of rodlike particles...

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How solute atoms control aqueous corrosion of Al-alloys

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Superconducting and charge-ordered states in the anisotropic t–J–U model

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Accelerating process development for 3D printing of new metal alloys

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Molecular understanding of the critical role of alkali metal cations in...

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A novel generalized Weibull Poisson G class of continuous probabilistic...

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Direct bandgap emission from strain-doped germanium

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Candidate ferroelectrics via ab initio high-throughput screening of polar...

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Molecular identification with atomic force microscopy and conditional...

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Machine learned force-fields for an Ab-initio quality description of...

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Adaptive finite differencing in high accuracy electronic structure calculations

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On the dynamical stability of copper-doped lead apatite

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A database of computed Raman spectra of inorganic compounds with accurate...

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