Aerosols significantly influence atmospheric processes such as cloud nucleation, heterogeneous chemistry, and heavy‐metal transport in the troposphere. The chemical and physical complexity of atmospheric aerosols results in large uncertainties in their climate and health effects. In this article, we review recent advances in scientific understanding of aerosol processes achieved by the application of quantum chemical calculations. In particular, we emphasize recent work in two areas: new particle formation and heterogeneous processes. Details in quantum chemical methods are provided, elaborating on computational models for prenucleation, secondary organic aerosol formation, and aerosol interface phenomena. Modeling of relative humidity effects, aerosol surfaces, and chemical kinetics of reaction pathways is discussed. Because of their relevance, quantum chemical calculations and field and laboratory experiments are compared. In addition to describing the atmospheric relevance of the computational models, this article also presents future challenges in quantum chemical calculations applied to aerosols.

中文翻译：

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大气气溶胶中的颗粒形成和表面过程：应用量子化学计算的综述

气溶胶会显着影响大气过程，例如云核，异质化学和对流层中的重金属迁移。大气气溶胶的化学和物理复杂性导致其气候和健康影响的不确定性很大。在本文中，我们回顾了通过应用量子化学计算实现的对气溶胶过程的科学理解的最新进展。特别是，我们强调了在两个领域的最新工作：新粒子的形成和异质过程。提供了量子化学方法的详细信息，详细介绍了预成核，二次有机气溶胶形成和气溶胶界面现象的计算模型。讨论了相对湿度影响，气溶胶表面和反应路径化学动力学的模型。由于它们的相关性，比较了量子化学计算以及现场和实验室实验。除了描述计算模型与大气的相关性外，本文还介绍了应用于气溶胶的量子化学计算中的未来挑战。