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Updated: Jul 7, 2025

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
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QSym2:用于电子结构的量子符号对称分析程序

Bang C Huynh1, Meilani Wibowo-Teale1, Andrew M Wibowo-Teale1,2

  • 1School of Chemistry, University of Nottingham, Nottingham NG7 2RD, United Kingdom.

Journal of chemical theory and computation
|December 25, 2023
PubMed
概括

新的Rust程序QSym2为量子化学提供了先进的对称分析,克服了处理退化,对称破坏和外部场的局限性. 它可以更深入地了解分子轨道和密度对称性.

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