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RESEARCH PAPER · Journal of Semiconductors · 2018

Crystal structure prediction in the context of inverse materials design

Giancarlo Trimarchi

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Crystal structure prediction in the context of inverse materials designOriginalNew Quasicrystal Approximant in the Sc–Pd System: From Topological Data Mining to the Bench15A Genetic Algorithmic Approach to Determine the Structure of Li–Al Layered Double Hydroxides8Origin of giant valley splitting in silicon quantum wells induced by superlattice barriers13Machine-Learning-Assisted Acceleration on High-Symmetry Materials Search: Space Group Predictions from Band Structures6Accelerating the design of flame-retardant polypropylene composites: An approach driven by explainable ensemble machine learning and Bayesian optimization3

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  1. New Quasicrystal Approximant in the Sc–Pd System: From Topological Data Mining to the Bench

    Chemistry of Materials · 2020-01-15

    Pavlo Solokha, Roman A. Eremin, Tilmann Leisegang, Davide Maria Proserpio, Tatiana G. Akhmetshina, Al'bina Valentinovna Gurskaya, A. Saccone, Serena DE NEGRI

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  2. A Genetic Algorithmic Approach to Determine the Structure of Li–Al Layered Double Hydroxides

    Journal of Chemical Information and Modeling · 2020-08-14

    Josiah Roberts, Yang Song, Mark Crocker, Chad M. Risko

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  3. Origin of giant valley splitting in silicon quantum wells induced by superlattice barriers

    Physical review. B./Physical review. B · 2022-04-21

    Wang Gang, Zhigang Song, Jun‐Wei Luo, Shu‐Shen Li

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  4. Machine-Learning-Assisted Acceleration on High-Symmetry Materials Search: Space Group Predictions from Band Structures

    The Journal of Physical Chemistry C · 2022-07-18

    Bin Xi, Kin Fai Tse, Tsz-Fung Kok, Ho Ming Chan, Man Kit Chan, Ho Yin Chan, Kwan Yue Clinton Wong, Robin S. H. Yuen, Junyi Zhu

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  5. Accelerating the design of flame-retardant polypropylene composites: An approach driven by explainable ensemble machine learning and Bayesian optimization

    Composites Communications · 2026-02-06

    Weize Lv, Hu Bi, Yong Zheng Fang, Haiyang Lin, Guodong Jiang, Yucai Shen

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