A theoretician who works with computational models, Hammes-Schiffer blends classical molecular dynamics and quantum mechanics into theories that have direct relevance to a variety of experimental areas.
[3][8] Her research group has also developed a nuclear-electronic orbital approach that allows scientists to incorporate nuclear quantum effects into electronic structure calculations.
[8] Her work has application to a variety of experimental results and has implications for areas such as protein engineering, drug design,[9] catalyst of solar cells, and enzymatic reactions.
[16] Hammes-Schiffer's work delves primarily into three separate areas of chemistry: Proton-coupled electron transfer (PCET), Enzymatic Processes, and the Nuclear-Electronic Orbital method.
[18][19] One such process, Quinol Oxidation, studied the Kinetic isotope effect on Ubiquinol and Plastoquinol with regards to temperature, finding that the free energy of activation is greater for hydrogen than for deuterium, meaning the reaction is slower for hydrogen and therefore irreversible, if specific conditions are satisfied.
The NEO approach is specifically applicable in determining the exact mechanisms of hydrogen transfer reactions while accounting for other variables such as quantum tunneling and zero point energy.
Hammes-Schiffer claims that the NEO approach is significantly advantageous over other methods that incorporate nuclear quantum effects because of the method's ability to calculate vibrational states, its avoidance of Born–Oppenheimer approximation and its apparent and inherent incorporation of quantum effects.
[27] In her study, published in September 2016, Hammes-Schiffer contributed towards discovering the effects of the active site of the magnesium ion in the Scissile Phosphate cofactor complex.