通过高通量虚拟选识别未知的反向单片三片芯
Ömer H Omar1, Xiaoyu Xie1, Alessandro Troisi1
1Department of Chemistry, University of Liverpool, Liverpool L69 7ZD, U.K.
Journal of the American Chemical Society
|August 28, 2023
概括
研究人员使用一种新的虚拟选方法发现了罕见的反向单体三体分子. 这种方法有效地过了高级计算分析的候选物,识别了有前途的新化合物.
科学领域:
- 计算化学
- 量子化学
- 材料科学
背景情况:
- 反向单体三重体分子,其中单体状态能量低于三重体状态能量,非常罕见.
- 通过传统的虚拟选来发现这些分子受到基于波函数的高计算成本的阻碍.
研究的目的:
- 开发一种有效的虚拟查策略,用于识别新型反向单子三元分子.
- 克服昂贵的量子化学方法的高吞吐量计算的局限性.
主要方法:
- 采用多阶段的过方法,从更简单的计算开始,逐渐发展到更复杂的计算.
- 关键过器包括对HOMO-LUMO交换积分和近似CASSCF计算的评估.
- 使用最先进的MS-CASPT2 (多参考二次配置相互作用) 方法进行了候选分子的最终验证.
主要成果:
- 虚拟选过程成功地从一组15000个中识别出7个呈现反转单子-三子状态的候选分子.
- 这些候选人仅占初始池的0.05%,证明了该方法的高选择性.
- 鉴于其与以前报告的化合物相比的结构新性, 一个已识别的分子特别值得注意.
结论:
- 开发的虚拟选方法在发现罕见的反转单子三元分子方面是有效的.
- 这种方法显著降低了计算负担,使得高通量选成为可能.
- 这种新化合物的发现为化学领域的研究开辟了新的途径.
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