Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Se...

Accurately describing intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has resulted in numerous benchmark databases over the past...

在过去的……中，依托科恩-沈吕九密度泛函理论（Kohn-Sham density functional theory，KS-DFT）的理论框架精准刻画分子间相互作用，催生了大量基准数据库。