Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric continuum embedding and microsolvated quantum chemical modeling to explicit molecular dynamics highlight this situation. Here, we focus on quantum chemical microsolvation and discuss an explicit conformational sampling ansatz to make this approach systematic. For this purpose, we introduce an algorithm for rolling and automated microsolvation of solutes. Our protocol takes conformational sampling and rearrangements in the solvent shell into account. Its reliability is assessed by monitoring the evolution of the spread and average of the observables of interest.

中文翻译：

---

具有簇连续方案和构象采样的系统微溶剂化方法

对于液相中化学的严格理论描述，溶剂化是众所周知的困难和烦人的问题。从隐式溶剂化建模到介电连续介质嵌入和微溶剂化量子化学建模到显式分子动力学，各种方法的成功和失败都突出了这种情况。在这里，我们专注于量子化学微溶剂化并讨论显式构象采样 ansatz 以使这种方法系统化。为此，我们引入了一种用于溶质滚动和自动微溶剂化的算法。我们的协议考虑了溶剂壳中的构象采样和重排。它的可靠性是通过监测感兴趣的可观察量的分布和平均值的演变来评估的。