David Coker, PhD
Boston University College of Arts and Sciences

PhD, Australian National University
BS, University of Sydney
BSc, University of Sydney

A fundamental goal of chemistry research is to understand how to control chemical reactions to most efficiently give desired products. The Coker 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 the Coker Group has 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.

Depending on the nature of the problem, they can draw on different approximate methods that they have developed. In some energy or temperature ranges, for example, approximate mixed quantum-classical surface-hopping methods can provide a reliable description of the dynamics. In other situations, high frequency vibrational modes and electronic degrees of freedom need to be treated on the same semi-classical footing while environmental variables can often be incorporated classically. Their approaches take advantage of the “multi-physics” nature that is ubiquitous to these problems. Computationally, this research is extremely demanding both in terms of memory and CPU time. Typically their mixed quantum-classical calculations involve propagating very large ensembles of classical trajectories. For the current application systems, thousands of particles need to be propagated for tens of thousands of nuclear time steps (millions of electronic time steps), and to obtain reasonable statistics, ensembles of several hundred trajectories need to be propagated. For applications where they must use new semi-classical trajectory based methods to incorporate the influence of nuclear quantum coherence on the electronic state amplitudes, there are two significant increases in the computational complexity and demands over the mixed quantum-classical approaches: (1) Each trajectory now has a complex weight determined by its quantum mechanical phase so the contributions of the different trajectories must be added up with these phases to compute the nonadiabatic transition amplitudes. Thus tens of thousands of trajectories may be required and stationary phase filtering methods are needed to achieve convergence. (2) These quantum phases are computed by propagating trajectory stability matrices whose size is the number of degrees of freedom squared for each trajectory so the memory requirements for each trajectory can become very large. They are currently exploring approximations that alleviate these problems to some extent, especially in the calculation of thermally averaged time correlation functions for non-adiabatic processes.

Director of Center for Computational Science
Boston University College of Arts and Sciences
Computing & Data Sciences Administration

Boston University
Evans Center for Interdisciplinary Biomedical Research

Control of Energy Transport and Transduction in Photosynthetic Down-Conversion
09/15/2019 - 09/17/2023 (Multi-PI)
PI: David Coker, PhD
Department of Energy

Simulation methods and models for state preparation, excitation energy transport, and relaxation in pigment-protein systems
04/20/2020 - 06/30/2023 (PI)
National Science Foundation

Chemical Sythesis of Complex natural Products for Translational Science
05/01/2016 - 04/30/2022 (Multi-PI)
PI: David Coker, PhD
NIH/National Institute of General Medical Sciences

CIF21 DIBBs: El: North Eastern Storage Exchange
11/01/2016 - 10/31/2021 (Co-Investigator)
Harvard University National Science Fdn

Models and Dynamics for Energy and Charge Transfer in Light Harvesting
05/08/2017 - 07/31/2020 (PI)
National Science Foundation

S212: Impl: The Molecular Sciences Software Institute
01/01/2018 - 12/31/2019 (Subcontract PI)
Virginia Polytechinic Institute and State University National Science Fdn

Support for the American Conference on Theoretical Chemistry 2017
07/15/2017 - 07/14/2018 (PI)
Department of Energy

Simulating Quantum Dynamical Processes in Photoexcited Nanoscale Molecular Structures
09/15/2013 - 08/31/2017 (PI)
National Science Foundation

09/01/2014 - 07/31/2016 (Key Person)
PI: John A. Porco, PhD
NIH/National Institute of General Medical Sciences

Energy Transfer in Supramolecular Nanostructures (EASE)
07/01/2012 - 06/30/2014 (Subcontract PI)
Johann Wolfgang Goethe-Universitat Frankfurt am Main EU-Research Exec Agy


Yr Title Project-Sub Proj Pubs

Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Faculty can login to make corrections and additions.

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  1. Dodin A, Provazza J, Coker DF, Willard AP. Trajectory Ensemble Methods Provide Single-Molecule Statistics for Quantum Dynamical Systems. J Chem Theory Comput. 2022 Apr 12; 18(4):2047-2061. PMID: 35230105
  2. Provazza J, Tempelaar R, Coker DF. Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles. J Chem Phys. 2021 Jul 07; 155(1):014108. PMID: 34241392
  3. Kumar M, Provazza J, Coker DF. Influence of solution phase environmental heterogeneity and fluctuations on vibronic spectra: Perylene diimide molecular chromophore complexes in solution. J Chem Phys. 2021 Jun 14; 154(22):224109. PMID: 34241200
  4. Provazza J, Segatta F, Coker DF. Modeling Nonperturbative Field-Driven Vibronic Dynamics: Selective State Preparation and Nonlinear Spectroscopy. J Chem Theory Comput. 2021 Jan 12; 17(1):29-39. PMID: 33369406
  5. Cao J, Cogdell RJ, Coker DF, Duan HG, Hauer J, Kleinekathöfer U, Jansen TLC, Mancal T, Miller RJD, Ogilvie JP, Prokhorenko VI, Renger T, Tan HS, Tempelaar R, Thorwart M, Thyrhaug E, Westenhoff S, Zigmantas D. Quantum biology revisited. Sci Adv. 2020 04; 6(14):eaaz4888. PMID: 32284982; PMCID: PMC7124948; DOI: 10.1126/sciadv.aaz4888;
  6. Oh SA, Coker DF, Hutchinson DAW. Variety, the spice of life and essential for robustness in excitation energy transfer in light-harvesting complexes. Faraday Discuss. 2019 12 16; 221(0):59-76. PMID: 31552998
  7. Ren Y, Wu K, Coker DF, Quirke N. Thermal transport in model copper-polyethylene interfaces. J Chem Phys. 2019 Nov 07; 151(17):174708. PMID: 31703489
  8. Provazza J, Coker DF. Multi-level description of the vibronic dynamics of open quantum systems. J Chem Phys. 2019 Oct 21; 151(15):154114. PMID: 31640350
  9. Oh SA, Coker DF, Hutchinson DAW. Optimization of energy transport in the Fenna-Matthews-Olson complex via site-varying pigment-protein interactions. J Chem Phys. 2019 Feb 28; 150(8):085102. PMID: 30823745
  10. Smith MJ, Reichl KD, Escobar RA, Heavey TJ, Coker DF, Schaus SE, Porco JA. Asymmetric Synthesis of Griffipavixanthone Employing a Chiral Phosphoric Acid-Catalyzed Cycloaddition. J Am Chem Soc. 2019 01 09; 141(1):148-153.View Related Profiles. PMID: 30566336; PMCID: PMC6475489; DOI: 10.1021/jacs.8b12520;
Showing 10 of 52 results. Show More

This graph shows the total number of publications by year, by first, middle/unknown, or last author.

Bar chart showing 52 publications over 24 distinct years, with a maximum of 4 publications in 2005 and 2011 and 2015 and 2016 and 2018 and 2019


2009-2012 University College Dublin: Science Foundation Ireland Stokes Professor of Nano Bio Physics
2009-2012 Irish node of the European Center for Calculations on Atoms and Molecules (CECAM): Director of Atlantic Center for Atomistic Modeling (ACAM)
2001-2002 Department of Chemistry, University of Cambridge: Schlumberger Visiting Professor
1995-1996 European Center for Calculations on Atoms and Molecules, Ecole Normale Superieure: CECAM Visiting Scientist
1990-1995 NSF Presidential Young Investigator Award
In addition to these self-described keywords below, a list of MeSH based concepts is available here.

Theoretical Chemistry
Quantum Dynamics
Photosynthetic Light Harvesting
Nonadiabatic Excited State Dynamics
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