It is shown how traditional development of theories of fluids based upon the concept of physical clustering can be adapted to an alternative local clustering definition. The alternative definition can preserve a detailed valence description of the interactions between a solution species and its near-neighbors, i.e., cooperativity and saturation of coordination for strong association. These clusters remain finite even for condensed phases. The simplest theory to which these developments lead is analogous to quasi-chemical theories of cooperative phenomena. The present quasi-chemical theories require additional consideration of packing issues because they don't impose lattice discretizations on the continuous problem. These quasi-chemical theories do not require pair decomposable interaction potential energy models. Since calculations may be required only for moderately sized clusters, we suggest that these quasi-chemical theories could be implemented with computational tools of current electronic structure theory. This can avoid an intermediate step of approximate force field generation.
Fingerprints of antiaromaticity in the negative ion (Li$_3$Al$_4$)$^-$ via an ab initio quantum-chemical study of the equilibrium structure of the inhomogeneous electron liquid
负离子（Li $_3$ Al $_4$）$^-$中的反芳香性指纹，该物种可通过激光汽化技术实现，通过\emph{ab initio}量子化学研究揭示。首先，该离子的基态平衡几何进行了预测。此外，对于相应的非均匀电子液体，HOMO的特性进行了研究，无论是方形和矩形Al $_4$几何形状的两个低洼异构体的负离子。对Al $_4$构型的几何形状变化没有特别的敏感性。因此，我们计算了理论化学位移（NICS），其中包含显着的反芳香性指纹。至于未来的方向，添加了一些与香农熵相关的评论。
Chemical potential of liquids and mixtures via Adaptive Resolution Simulation
我们采用自适应分辨方法AdResS，在其最近开发的类大正则版本（GC-AdResS）[Wang et al. Phys.Rev.X 3，011018（2013）]中，计算各种液体和混合物的过量化学势$μ^{ex}$。我们比较我们的结果与那些从全原子模拟使用热力学积分技术，并显示出令人满意的协议。在GC-AdResS中，计算$μ^{ex}$的程序对应于系统的标准初始平衡过程;这意味着，独立于研究的特定目的，每次进行GC-AdResS模拟时，都会自动计算每种分子种类的$μ^{ex}$。
Transferability of the chemical bond-based machine learning model for dipole moment: the GHz to THz dielectric properties of liquid propylene glycol and polypropylene glycol
