Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic for others. In paper I summarize some of the many factors that could easily contribute 1-3 kcal/mol errors at 298 K: three-body dispersion effects, molecular symmetry, anharmonicity, spurious imaginary frequencies, insufficient conformational sampling, wrong or changing ionization states, errors in the solvation free energy of ions, and explicit solvent (and ion) effects that are not well-represented by continuum models. While I focus on binding free energies in aqueous solution the approach also applies (with minor adjustments) to any free energy difference such as conformational or reaction free energy differences or activation free energies in any solvent.
Molecular Mechanics Simulations and Improved Tight-binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy of Chromophores in a Protein Environment
Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution with relativistic quantum embedding calculations
Momentum space calculations of the binding energies of argon dimer
通过求解动量空间中的齐次Lippmann-Schwinger积分方程，计算了氩二聚体的结合能。本文利用Patkowski { \it et al.}不仅证实了由其他小组预测的氩二聚体基态（即$j=0$）的八个氩二聚体振动能级，而且还提供了用于确定第九态结合能的非常精确的方法，其值是讨论的问题。我们的计算也被扩展到更高的旋转量子数$j$的状态，我们已经计算了所有174个束缚态的能量为两个潜在的模型。我们对氩二聚体基态振动能级的数值计算结果与其它理论计算和现有的实验数据符合得很好。
Effect of dipole polarizability on positron binding by strongly polar molecules
正电子与极性分子结合的模型被认为是由分子外的偶极势与一个强排斥的核心，一个给定的半径相结合。使用现有的结合能的实验数据导致非物理小核心半径的所有分子的研究。这表明，在简单模型中被忽略的电子-正电子相关性在确定结合能方面起着重要作用。我们占这些包括通过微扰理论和非微扰极化电位。微扰模型对一系列极性有机分子和氰化氢的结合能进行了可靠的预测。该模型还与从实验数据推断的结合能对极化率的线性依赖性一致[Danielson等人2009 J. Phys. B：At.摩尔光学物理学42 235203]。然而，对于大多数分子来说，有效的核心半径仍然是非物理性的小。非微扰处理分子极化导致物理上有意义的核心半径的所有分子的研究，并使更准确的预测结合能几乎所有的分子考虑。
Ionization Energies, Electron Affinities, Bandgaps, Exciton Binding Energies, and Polarization Energies of Orientation-Controlled Picene, [6]-Phenacene, and [7]-Phenacene Thin Films
Chiba University（千叶大学）；Kyushu Institute of Technology（九州工业大学）；Institute for Molecular Science, National Institutes of Natural Sciences（国立自然科学研究所分子科学研究所）；The Graduate University for Advanced Studies (SOKENDAI)（综合研究大学院大学）
Formation and properties of astrophysical carbonaceous dust. I: ab-initio calculations of the configuration and binding energies of small carbon clusters
