论文标题
计算振动光谱
Computational Vibrational Spectroscopy
论文作者
论文摘要
振动光谱是一种强大的技术，可以表征气体和冷凝相分子的近平衡动力学。这项贡献总结了基于计算机的方法的努力，以深入了解结构和光谱响应之间的关系。为此目的的方法包括基于物理学的经验能量功能，机器学习的力场以及将采样构象空间分开并确定光谱分析的数据，例如基于MAP的方法。
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the relationship between structure and spectroscopic response. Methods for this purpose include physics-based empirical energy functions, machine-learned force fields, and methods that separate sampling conformational space and determining the data for spectral analysis such as map-based approaches.
