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Updated: Jan 11, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Published on: September 17, 2021

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在有限温度下评估多态稳定性和相变:整合晶体结构预测,格子动力学和分子动力学

Gabriela B Correa1,2, Stefanos Konstantinopoulos3, Benjamin I Tan3

  • 1Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Journal of chemical theory and computation
|November 19, 2025
PubMed
概括

在不同温度下预测晶体结构是具有挑战性的. 这项研究结合了准确预测相位转换和稳定性的方法,改进了材料科学和制药应用.

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