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.

中文翻译：

---

基于热带模型的精确三重态能量预测方法


在本期的 Chem 中，Popescu 和 Paton 报告了一种通过对分子振动运动上的瞬时垂直能隙进行采样来预测小分子的三重态能量敏化的新方法。与以前最先进的方法相比，这种方法将预测 E_T 的平均绝对误差从 9.5 kcal/mol 降低到 1.7 kcal/mol。