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Computational Modeling

  • Publication TOC Graphic
    Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator
    Jan 19, 2022
    PHYSICAL REVIEW B, 2022, 105, 1
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  • Publication TOC Graphic
    Premelting and formation of ice due to Casimir-Lifshitz interactions: Impact of improved parameterization for materials
    Jan 11, 2022
    PHYSICAL REVIEW B, 2022, 105, 1
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  • Publication TOC Graphic
    Computational modeling and evolutionary implications of biochemical reactions in bacterial microcompartments
    Oct 28, 2021
    CURRENT OPINION IN MICROBIOLOGY, 2022, 65, 15-23
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