基于热带模型的精确三重能预测方法

IF 19.1 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Chem Pub Date : 2024-11-14 DOI:10.1016/j.chempr.2024.10.014

Wenbin Huang , Zhe Dong

引用次数: 0

摘要

在本期《化学》杂志上，Popescu 和 Paton 报告了一种通过对分子振动运动的瞬时垂直能隙采样来预测小分子三重能敏化的新方法。与以前最先进的方法相比，这种方法将预测 ET 的平均绝对误差从 9.5 千卡/摩尔减少到 1.7 千卡/摩尔。

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Accurate triplet energies prediction method based on the hot-band model

In this issue of Chem, Popescu and Paton report a new method to predict triplet energy sensitization of small molecules by sampling the instantaneous vertical energy gaps over molecular vibrational motions. This approach has reduced the mean absolute error of predicting E_T from 9.5 to 1.7 kcal/mol compared with previous state-of-the-art methods.

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来源期刊

Chem Environmental Science-Environmental Chemistry

CiteScore

32.40

自引率

1.30%

发文量

281

期刊介绍： Chem, affiliated with Cell as its sister journal, serves as a platform for groundbreaking research and illustrates how fundamental inquiries in chemistry and its related fields can contribute to addressing future global challenges. It was established in 2016, and is currently edited by Robert Eagling.