Computational chemistry has emerged as a powerful tool to gain insight on the molecular details of complex catalytic mechanisms—to uncover novel catalysis concepts or assist in the rational design of catalytic reactivities. Here, we summarize the state-of-the art computational approaches for the study of homogeneous catalysis from quantum chemistry to statistical and machine learning analyses, discussing challenges, recent advances, and up-and-coming approaches in the field.

中文翻译：

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建立和新兴的用于研究均相催化的计算工具-从量子力学到机器学习

计算化学已成为一种强大的工具，可深入了解复杂催化机理的分子细节，从而揭示新颖的催化概念或协助合理设计催化反应性。在这里，我们总结了从量子化学到统计和机器学习分析的均相催化研究的最新计算方法，并讨论了该领域的挑战，最新进展和新近出现的方法。