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The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes
JACS Au ( IF 8.5 ) Pub Date : 2021-07-23 , DOI: 10.1021/jacsau.1c00252
J Patrick Zobel 1 , Leticia González 1, 2
Affiliation  

This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary approaches. From electronic structure methods suitable to describe transition metal complexes to approaches able to simulate their nuclear dynamics under the effect of light, we give particular attention to build a bridge between theory and experiment by critically discussing the different models commonly adopted in the interpretation of spectroscopic experiments and the simulation of particular observables. Thereby, we review all the studies of excited-state dynamics on transition metal complexes, both in gas phase and in solution from reduced to full dimensionality.

中文翻译:


模拟过渡金属配合物的激发态动力学的探索



本视角描述了过渡金属配合物光动力学模拟领域当前的计算工作。我们介绍了典型的工作流程,并介绍了不同当代方法的优点和局限性。从适合描述过渡金属配合物的电子结构方法到能够模拟其在光作用下的核动力学的方法,我们特别注重通过批判性地讨论光谱实验解释中常用的不同模型来建立理论与实验之间的桥梁以及特定可观测值的模拟。因此,我们回顾了过渡金属配合物在气相和溶液中从降维到全维激发态动力学的所有研究。
更新日期:2021-08-23
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