Article published in Chem. Comm.

Our work on Koopmans’ theorem for acidic protons just got published in Chem. Comm.

In this article, we apply nuclear electronic orbital (NEO) methods to describe the acidic proton of a set of organic acids as a quantum particle. In analogy to the Koopmans’ theorem for electrons, we use the energy of the proton orbital to gain access to the acidity of the acids. This exciting study was published as part of the themed collection 2023 Emerging Investigators.