Exploring molecular space & Evolution 

Welcome to the Valleau Lab webpage!



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 this 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, temperature variations and solvent influence short time chemical transport processes.

Two areas we are currently interested in are described below. Visual renderings of previous research can also be found here.

Reaction cycles & networks

We develop and employ tools from
theoretical chemistry, biophysics and computer science to understand and predict how reaction cycles and networks change with their environment. 

Machine learning kinetics

We explore the use of machine learning algorithms to accelerate the computation of chemical reactivity. Specifically we aim to predict classical and quantum reaction rate constants.



Stéphanie Valleau

Principal Investigator

Stanford University, SCOL Postdoctoral Fellow

Harvard University, MA., Ph.D.

University of Milan, MS., B.Sc.

Evan Komp

Graduate Student

Oregon State University, B.Sc. in Chemical Engineering

Brenden Pelkie

Graduate Student

Montana State University, B.Sc. in Chemical Engineering and Applied Mathematics

Ali Mahmoud

Undergraduate Student

Sophomore, University of Washington

Hannah Nguyen

Undergraduate Student

Sophomore, University of Washington

Andrew Simon

Undergraduate Student

Senior, University of Washington


Random number generator

Puppy school (PI: Stephanie Valleau)


We are seeking new members to work on exciting projects at the interface between

Chemical Engineering, Computer Science and Biophysics!

To get an idea of my research you can look at my publications.

Undergraduate and graduate applicants who have been accepted at UW and are interested in exploring the exciting world of computational chemical engineering,

please email me your research interests and CV.



E. Komp and S. Valleau.
"Machine learning quantum reaction rate constants"

J. Phys. Chem. A.: 124:8607 (2020)


Prior to 2020

S. Valleau and T. Martínez.
"Reaction dynamics of cyanohydrins with hydrosulfide in water"
J. Phys. Chem. A: 123:7210 (2019)


S. Valleau and T. Martínez.
"Reaction dynamics of cyanohydrins with hydrosulfide in water"
arXiv:1806.08841 (2018)


S. Valleau, R. A. Studer, F. Häse, C. Kreisbeck, R. G. Saer, R. E. Blankenship, E. I. Shakhnovich, A. Aspuru-Guzik.
"Absence of selection for quantum coherence in the Fenna-Matthews-Olson complex: a combined evolutionary and excitonic study"
ACS Central Science: 3:1086 (2017)


F. Häse, S. Valleau, E. Pyzer-Knapp and A. Aspuru-Guzik.
"Machine Learning Exciton Dynamics"
Chemical Science: 7, 5139 (2016)


S. Chandrasekaran, M. Aghtar, S. Valleau, A. Aspuru-Guzik, and U. Kleinekathoefer.
"Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Protein"
The Journal of Physical Chemistry B: 119, 9995 (2015)


S. Valleau, S. K. Saikin, D. Ansari-Oghol-Beig, M. Rostami, H. Mosallaei, and A.Aspuru-Guzik.
"Electromagnetic study of the chlorosome antenna complex of Chlorobium-tepidum"
ACS Nano: 8, 3884 (2014)


D. Ansari-Oghol-Beig, M. Rostami, E. Chernobrovkina, S. K. Saikin, S. Valleau, H. Mosallaei, and Alán Aspuru-Guzik.
"Parametric Hierarchical Matrix Approach for the Wideband Optical Response of Large-Scale Molecular Aggregates"
Journal of Applied Physics: 114, 164315 (2013)


J. Huh, S. K. Saikin, J. C. Brookes, S. Valleau, T. Fujita, and A. Aspuru-Guzik.
"Atomistic study of energy funneling in the light-harvesting complex of green sulfur bacteria"
Journal of the American Chemical Society: 136, 2048 (2014)


S. Mandrà, S. Valleau and M. Ceotto
"Deep Nuclear Resonant Tunneling Thermal Rate Constant Calculations"
International Journal of Quantum Chemistry: 113,1722 (2013)


S. Saikin, A. Eisfeld, S. Valleau and A. Aspuru-Guzik
"Photonics meets excitonics: natural and artificial molecular aggregates"
Nanophotonics: 2, 21 (2013)


S. Valleau, A. Eisfeld and A. Aspuru-Guzik
"On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations"
Journal of Chemical Physics: 137, 224103 (2012)


S. Valleau, S. K. Saikin, M.-H. Yung and A. Aspuru Guzik
"Exciton transport in thin-film cyanine dye J-aggregates"
Journal of Chemical Physics: 137, 034109 (2012)


S. Shim, P. Rebentrost, S. Valleau and A. Aspuru-Guzik
"Atomistic Study of the long-lived quantum coherences in the Fenna-Matthews-Olson complex"
Biophysical Journal: 102, 649 (2012)


M. Ceotto, S. Valleau, G. F. Tantardini and A. Aspuru-Guzik

"First Principles Semiclassical Calculations of Vibrational Eigenfunctions"

Journal of Chemical Physics: 134, 234103 (2011)





Thanks for submitting!

(206) 221-2081


Department of Chemical Engineering
University of Washington

3781 Okanogan Lane NE 

Benson Hall 351
Seattle, WA, 98195-1750