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Updated: Mar 13, 2026

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在白金实施,验证和实际考虑的例子中DFTB参数化

Felix R S Purtscher1, Armin Penz1, Josef M Gallmetzer1

  • 1Institute of General, Inorganic and Theoretical Chemistry, Center for Chemistry and Biomedicine, University of Innsbruck, Innsbruck, Austria.

Journal of computational chemistry
|March 12, 2026
PubMed
概括

本研究提出了在第三阶密度功能紧固结合 (DFTB3) 方法中的新参数,使系统的精确模拟成为可能. 开发的参数集扩展了DFTB.

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