AV俱乐部

Research interests:

Our research group is focused on gaining a better theoretical understanding of the fundamentals of photochemistry. We develop classical and quantum computing techniques to simulate and predict photochemical reactions. In particular, we study internal conversion and nonadiabatic dynamics, which allow a molecule to undergo non-radiative transitions between electronic states by transferring energy to molecular vibrations. Our research has potential applications in light harvesting, energy conversion, and synthesis.

Awards:

• 2022 Miller Prize (International Symposium on Molecular Spectroscopy)

Selected publications

• MacDonell, R.J.; Dickerson, C.E.; Birch, C.J.T.; Kumar, A.; Edmunds, C.L.; Biercuk, M.J.; Hempel, C.; Kassal, I. "Analog quantum simulation of chemical dynamics." Chem. Sci. 2021, 12, 9794-9805.
• MacDonell, R.J.; Navickas, T.; Wohlers-Reichel, T.F.; Valahu, C.H.; Rao, A.D.; Millican, M.J.; Currington, M.A.; Biercuk, M.J.; Tan, T.R.; Hempel, C.; Kassal, I. "Predicting molecular vibronic spectra using time-domain analog quantum simulation." Chem. Sci. 2023, 14, 9439-9451.
• Valahu, C.H.; Olaya-Agudelo, V.C.; MacDonell, R.J.; Navickas, T.; Rao, A.D.; Millican, M.J.; P茅rez-S谩nchez, J.B.; Yuen-Zhou, J.; Biercuk, M.J.; Hempel, C.; Tan, T.R.; Kassal, I. "Direct observation of geometric-phase interference in dynamics around a conical intersection." Nat. Chem. 2023, 15, 1503-1508.
• MacDonell, R.J.; Patchkovskii, S.; Schuurman, M.S. "A comparison of partial atomic charges for electronically excited states." J. Chem. Theory Comput. 2022, 18, 1061-1071.
• MacDonell, R.J.; Schalk, O.; Geng, T.; Thomas, R.D.; Feifel, R.; Hansson, T.; Schuurman, M.S. "Excited state dynamics of acrylonitrile: Substituent effects at conical intersection interrogated via time-resolved photoelectron spectroscopy and ab initio simulation." J. Chem. Phys. 2016, 145, 114306.