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内分子键和质子转移:结构和能量特性的量子化学基准

Luca Di Fiore1, Luigi Crisci2, Federico Lazzari2

  • 1Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Moruzzi 13, Pisa 56124, Italy.

The journal of physical chemistry. A
|September 19, 2025
PubMed
概括

准确计算分子内键需要超越标准密度函数理论的先进方法. 综合量子化学方法为研究分体和质子转移障碍提供了基准准确性.

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