Computational spectroscopy is an invaluable tool to both accurately reproduce the spectra of molecular systems and provide a rationalization for the underlying physics. However, the inherent difficulty to accurately model systems in aqueous solutions, owing to water's high polarity and ability to form hydrogen bonds, has severely hampered the development of the field. In this tutorial review we present a technique developed and tested in recent years based on a fully atomistic and polarizable classical modeling of water coupled with a quantum mechanical description of the solute. Thanks to its unparalleled accuracy and versatility, this method can change the perspective of computational and experimental chemists alike.

中文翻译：

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水溶液的分子光谱：理论观点。

计算光谱学是准确再现分子系统光谱并为基础物理学提供合理化的宝贵工具。然而，由于水的高极性和形成氢键的能力，在水溶液中准确建模系统的固有困难严重地阻碍了该领域的发展。在本教程的复习中，我们介绍了一种基于水的完全原子化和可极化的经典模型以及溶质的量子力学描述，近年来开发和测试的技术。由于其无与伦比的准确性和多功能性，该方法可以改变计算化学和实验化学家的观点。