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Updated: Jun 28, 2025

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
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预测挑战:模拟基于不同电子结构方法的表面跳跃动态的莱德伯格光激发的环

Saikat Mukherjee1, Rafael S Mattos1, Josene M Toldo1

  • 1Aix Marseille University, CNRS, ICR, Marseille 13397, France.

The Journal of chemical physics
|April 16, 2024
PubMed
概括

计算化学模拟显示,多配置自相一致场 (MCSCF) 准确地预测了环butanone动态,与其他方法不同. MCSCF显示慢速的S2失活和CO消除占主导地位,挑战了标准的计算方法.

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Photochemical Electrocyclic Reactions: Stereochemistry

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