Affiliate Faculty (Professor – Chemistry)

Research Interests:

Reactant Molecules in Different Environments

My group uses and develops new theoretical and computational methods to explore how electronic and vibrational excitation of reactant molecules in different environments can influence the outcome of chemical reactions of these molecules. Because electronic and vibrational relaxation of excited reactants is fundamentally quantum mechanical in nature, the methods they use must accurately describe the transfer of energy between the classical environment and the quantal reactive system. The various approximate methods we have developed to address these types of phenomena have been used to study the influence of environment on excited state photo-chemical reaction dynamics of polyatomic molecules in liquids, solids, clusters, and in the gas phase. Now these methods are being extended to explore photo-chemistry in controllable confining environments such as zeolites. These studies explore the influence of these micro-reactor environments on excited state chemistry. Various other processes being explored with these methods include: the effects of finite temperature on proton transfer reactions in aqueous hydrochloric acid clusters important for atmospheric chemistry of ozone depletion, studies of non-adiabatic excited-state charge transfer reactions that enable computation of cross-sections useful in ionospheric modeling, the influence of non-adiabatic transitions on electronic transport in ionic liquids and polymeric materials, important for understanding the multi-scale phenomena of dielectric break-down, to studies of the ultra-fast excited state photo-physics of biological chromophores such as excited state di-radical ring opening of small nitrogen containing heterocyclic molecules.

Selected Publications:

“Utilizing Coherence to Enhance Function in Chemical and Biophysical Systems”, Gregory D. Scholes, Graham R. Fleming, Lin X. Chen, Al\'{a}n Aspuru-Guzik, Andreas Buchleitner, David F. Coker, Gregory S. Engel, Rienk van Grondelle, Akihito Ishizaki, David M. Jonas, Jeff S. Lundeen, James K. McCusker, Shaul Mukamel, Jennifer P. Ogilvie, Alexandra Olaya-Castro, Mark A. Ratner, Frank C. Spano, K. Birgitta Whaley, Xiaoyang Zhu, Nature 543, 647 (2017), DOI 10.1038/nature21425.

“Challenges facing an understanding of the nature of low-energy excited states in photosynthesis”, by Jeffrey R Reimers, Malgorzata Biczysko, Douglas Bruce, David F Coker, Terry J Frankcombe, Hideki Hashimoto, J\”{u}rgen Hauer, Ryszard Jankowiak, Tobias Kramer, Juha Linnanto, Fikret Mamedov, Frank M\”{u}h, Margus Rätsep, Thomas Renger, Stenbj\”{o}rn Styring, Jian Wan, Zhuan Wang, Zheng-Yu Wang-Otomo, Yu-Xiang Weng, Chunhong Yang, Jian-Ping Zhang, Arvi Freiberg, and Elmars Krausz, Biochimica et Biophysica Acta (BBA)-Bioenergetics, 1857, 1627-1640 (2016).

“Modeling electronic-nuclear interactions for excitation energy transfer processes in light harvesting complexes”, by Mi Kyung Lee and D.F. Coker, J. Phys. Chem. Lett. 7, 3171-3178 (2016).

“Semi-classical path integral dynamics: Photosynthetic energy transfer with realistic environment interactions”, Mi Kyung Lee, Pengfei Huo, and David F. Coker, Annual Reviews of Physical Chemistry, 67, 639-668 (2016).

“Oxygen defects in phosphorene”, by A. Ziletti, A. Carvalho, D.K. Campbell, D.F. Coker and A.H. Castro Neto, Phys. Rev. Letts. 114, 046801 (2015).

For a full list of publications, please see the attached CV


  • NSF Presidential Young Investigator Award (1990)