We combine conformer-selective, cryogenic infrared spectroscopy, quantum mechanical computations, and 18O substitution at the reducing end to determine the structural preferences of protonated glucosamine in the gas phase. Cryogenic infrared-infrared (IR-I ...
Nickel iron oxide is considered a benchmark nonprecious catalyst for the oxygen evolution reaction (OER). However, the nature of the active site in nickel iron oxide is heavily debated. Here we report direct spectroscopic evidence for the different active ...
Investigating the effect of isotope substitution on equilibrium and kinetic properties of molecules has become an important tool for estimating the importance of nuclear quantum effects. In this work, we discuss calculating both equilibrium and kinetic iso ...
Foraminifera are ubiquitous eukaryotic protists inhabiting all types of marine environments. The chemical and isotopic compositions of their carbonate tests are commonly used as proxies for paleo-environmental conditions. However, while foraminifera repres ...
We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods describe both the quantization of vibrational modes as well as tunneling and are applied to the ⋅H + H ...
The application of clumped isotopes (Delta(47)) in carbonate minerals as a sensitive temperature proxy in paleo-environments depends on a well-constrained clumped isotope fractionation for the necessary step of phosphoric acid digestion of the carbonate mi ...
