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通过第一原则模拟,对大气中硫酸形成的机械洞察力

Manar Al-Kharusi1, Ali Kachmar1, Nidhal Sulaiman1

  • 1College of Science, Department of Physics, Sultan Qaboos University, P.O. Box 36, P.C. 123 Muscat, Oman.

The journal of physical chemistry letters
|September 15, 2025
PubMed
概括

硫酸的形成对大气核形成至关重要. 密度函数理论计算揭示了关键反应路径和能量障碍,确定DC-r2SCAN和r2SCAN作为高效的计算方法.

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