On this page you will find more information regarding some

of our current research interests:




We are interested in understanding the kinetics of reaction cycles and networks using the combination of theoretical chemistry with biophysics methods using a bottom up strategy which combines atomistic models to flux models with machine learning. Here below we show images from our publications related to the calculation of reaction rate constants in the ground state both classically and quantum mechanically.

Relevant publications

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

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

S. Valleau, "A Quantum Instanton study of the diffusion of hydrogen and its isotopes on Ni(100)" (2010) (download).


Exciton transport in photosynthetic systems has been occurring for billions of years on earth. Nowadays we are faced with the challenge of generating energy transport and capture materials with a clean carbon footprint. In this context, we aim to understand how exciton transport properties changed as biological photosynthetic protein compounds evolved in time. To this end we aim to reconstruct ancestral complexes to study their evolution and understand its connection to exciton transport efficiency. Here below we show images of one of our previous studies on the ancestral reconstruction of a photosynthetic complex.

Relevant publications

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. 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)


© 2020 by Stephanie Valleau