Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies, which make contact with experiments and provide complementary information for a molecular-level understanding of processes in the gas phase and in solution. Methods range from including multipolar charge distributions to reproducing kernel Hilbert space approaches and machine learned energy functions based on neural networks.

中文翻译：

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非常规力场，用于光谱学和化学反应动力学。

鉴于经验力场的扩展和改进，讨论了在计算振动光谱学和反应分子动力学模拟中的应用。特别关注的是定量研究，这些研究与实验联系并提供补充信息，以分子方式理解气相和溶液中的过程。方法的范围从包括多极电荷分布到再现内核希尔伯特空间方法以及基于神经网络的机器学习的能量函数。