The hydrogen bond is one of the most versatile units of chemical, material and biological systems facilitating water’s many anomalous properties, promoting efficient proton transport in fuel cell membranes, and endowing catalytic functionality in enzymatic reactions. The hydrogen bond arises from the interplay of the quantum mechanical behavior of the light hydrogen nucleus and its electrons. In this talk I will show how our recent developments, which allow us to efficiently simulate the quantum mechanical nature of both the nuclei and electrons, provide insights into how hydrogen bonds are harnessed in chemical and biological processes ranging from the atmospheric separation of hydrogen isotopes, to the spectroscopy and transport of aqueous protons, and proton delocalization in enzyme active sites.

Harnessing the quantum mechanics of the hydrogen bond: From atmospheric science to enzyme catalysis

2019 Fall National Meeting

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