About

Interests

Computational Chemistry, Photochemistry, Spectroscopy

Education

• B.S. Chemistry & Mathematics, 2008, University of Florida, Gainesville, FL
• Ph.D. Chemistry, 2014, Northwestern University, Evanston, IL
• Postdoctoral fellow, 2014-2019, University of California, Irvine, Irvine, CA

Parker Research Group Site »

Research

We are a group of quantum chemists captivated by the way light can drive, control, and probe chemical reactions as well as by the way that chemical reactions can produce light. We design broadly applicable electronic structure theories that tackle the open theoretical challenge of predicting the mechanisms and outcomes of complex photochemical reactions from first principles. The mechanistic insights from these developments are then be employed to accelerate the advancement of technologies to use light for on-demand inexpensive power and for directed stereospecific synthesis. The theories we develop are then turned into highly efficient programs (written in modern C++) that enable fully exploratory simulations of photochemistry akin to numerical “experiments”, including associated spectroscopy that, in collaboration with experimental chemists, supply the microscopic details needed to answer fundamental questions governing photo(electro)chemistry in molecular materials that have implications in chemistry, physics, material science, biology, and medicine.

Selected Publications

• Z. Zhou, S. M. Parker,
  The Journal of Chemical Physics, 155, 204111 (2021)
  doi: 10.1063/5.0071013
  “Accelerating molecular property calculations with semiempirical preconditioning”
• S. M. Parker, C. J. Schiltz,
  The Journal of Chemical Physics, 153, 174109 (2020)
  doi: 10.1063/5.0024372
  “Surface hopping with cumulative probabilities: even sampling and improved reproducibility”
• M. Gupta, M. Singha, D. Rasale, Z. Zhou, S. Bhandari, S. Beasley, J. Sakr, S. M. Parker, R. Spitale,
  Organic Letters, 23, 7183-7187 (2021)
  doi: 10.1021/acs.orglett.1c02584
  “Mutually orthogonal bioconjugation of vinyl nucleosides for RNA metabolic labeling”

Positions Available

We welcome applications for postdoctoral associates, graduate students, and undergraduate students. Potential graduate and undergraduate students should email shane.parker@case.edu for more information. Postdoctoral applicants should send inquires and CV to shane.parker@case.edu.