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Updated: Jan 13, 2026

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使用差异密度自然轨道的电子转换的激发/放松分析

Andrew J Bovill1, Ali Abou Taka1, Hassan Harb1

  • 1Department of Chemistry and Chemical Biology and Center for Chemical Computation and Theory, University of California Merced, Merced, California 95343, United States.

Journal of chemical theory and computation
|January 12, 2026
PubMed
概括

这项研究引入了一个新的框架,通过将电子推进与轨道放松分开来分析电子激发. 这种方法提供了明确的激发和放松数,以更好地理解分子行为.

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