The research in the Schuurman group is in the areas of theoretical and computational chemistry, with a focus on the description of light-molecule interactions. If the absorption of a photon puts the molecule into an excited electronic state, the resulting dynamics will involve changes to both the electronic and nuclear structures. The evolution of the electronic density in a molecule is the domain of quantum chemistry, while the motion of the nuclei are described using quantum nuclear dynamics. Our group not only develops methodologies in these areas, but also applies them to molecules that are amenable to experimental spectroscopic studies.
While the simulation of the electronic and nuclear dynamics that follow photo-excitation can help researchers understand the reaction mechanisms at work in photochemical processes, the evolving molecular structures are not themselves observable in an experiment. Instead, a second photon of light is needed to probe this photo-excited molecular system. Indeed, this is basis of so-called pump-probe spectroscopies. A key focus in our group is the simulation of the time-resolved/pump-probe spectroscopies using first-principles computations, so that the results of simulation and the results of experiment can be compared side-by-side. As a result, our group enjoys collaborations with numerous experimental spectroscopy groups both in Canada and internationally.
- K. S. Zincheno, F. Ardama-Lamas, I. Seidu, S. P. Neville, J. van der Veen, V. U. Lanfaloni, M. S. Schuurman, H.-J. Worner, “Sub-7-femtosecond conical intersection dynamics proved at the carbon K-edge”, Science, 371, 6528, (2021)
- S. P. Neville, M. S. Schuurman, "Removing the deadwood from DFT/MRCI wave functions: The p-DFT/MRCI method", J. Chem. Theor. Comp., 17, 7657, (2021).
- K. R. Herperger, A. Roder, R. J. MacDonell, A. E. Boguslavskiy, A. B. Skov, A. Stolow, M. S. Schuurman, “Directing Excited-State Dynamics via Chemical Substitution: A systematic study of p-donors and p-acceptors at a carbon-carbon double bond”, J. Chem. Phys., 153, 244307, (2020).
- T. Endo, S. P. Neville, V. Wanie, S. Beaulieu, C. Qu, J Deschamps, P. Lassonde, B. E. Schmidt, H. Fujise, M. Fushitani, A. Hiskikawa, P. L. Houston, J. M. Bowman, M. S. Schuurman, F. Legare, H. Ibrahim, “Capturing Roaming Molecular Fragments in Real Time”, Science, 370, 1072, (2020).