Stéphanie Valleau

Assistant Professor
Chemical Engineering


  • Ph.D. in Physical Chemistry with Secondary Field in Computer Science, Harvard University, 2016
  • M.A. in Physics, Harvard University, 2013
  • M.S. in Physical Chemistry, University of Milan, 2010
  • B.S. in Chemistry, University of Milan, 2008

Previous appointments

  • Simons Foundation Postdoctoral Research Fellow, Stanford University, 2016-2019

Research Statement

Designing optimal catalysts, clean energy materials and reactivity is at the heart of chemical engineering. Finding the features which maximize the efficiency of chemical transport processes, catalyst activity and so on, can enable us to define new tools for more rapid chemical design.

In the Valleau group, we aim to search for these features and to address the questions of reactivity, exciton transport and material design by combining and developing methods from different fields: computational chemistry, biophysics and computer science. Among our goals, we want to understand how long term changes, such as biological evolution and temperature variations influence short timescale chemical transport processes.

Select publications

  1. S. Valleau, R. A. Studer, F. Häse, C. Kreisbeck, R. G. Saer, R. E. Blankenship, E. I. Shakhnovich, and A. Aspuru-Guzik. Absence of selection for quantum coherence in the Fenna-Matthews-Olson complex: A combined evolutionary and excitonic study. ACS Cent. Sci., 3(10):1086, 2017.
  2. F. Häse, S. Valleau, E. Pyzer-Knapp, and A. Aspuru-Guzik. Machine learning exciton dynamics. Chem. Sci., 7:5139, 2016.
  3. S. Valleau, S. Saikin, D. Ansari-Oghol-Beig, M. Rostami, H. Mosallaei, and A. Aspuru-Guzik. Electrodynamic study of the chlorosome antenna complex in Chlorobium-tepidum. ACS Nano, 8:3884, 2014.
  4. J. Huh, S. Saikin, J. Brookes, S. Valleau, T. Fujita, and A. Aspuru-Guzik. Atomistic study of energy funneling in the light-harvesting complex of green sulfur bacteria. J. Am. Chem. Soc., 136:2048, 2014.
  5. S. Mandrà, S. Valleau, and M. Ceotto. Deep nuclear resonant tunneling thermal rate constant calculations. Int. J. Quant. Chem., 113:1722, 2013.
  6. S. Valleau, A. Eisfeld, and A. Aspuru-Guzik. On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations. J. Chem. Phys., 137:224103, 2012.
  7. S. Valleau, S. K. Saikin, M-H. Yung, and A. Aspuru-Guzik. Exciton transport in thin-film cyaninedye J-aggregates. J. Chem. Phys., 137:034109, 2012.
  8. S. Shim, P. Rebentrost, S. Valleau, and A. Aspuru-Guzik. Atomistic study of the long-lived quantum coherences in the Fenna-Matthews-Olson complex. Biophys. J., 102:649, 2012.

Honors & awards

  • Simons Collaboration on the Origins of Life Postdoctoral Fellowship, 2016
  • ACS Graduate Student Award in Computational Physical Chemistry, 2013