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Staff information


Roger Rousseau

Catalysis Science
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352


2007- present: Senior Staff Scientist, Pacific Northwest National Laboratory, Richland, Washington

2003-2007: Associate Professor (non-tenure track), Condensed Matter Physics, International School for Advanced Studies (ISAS/SISSA), Trieste, Italy

2001-2003: Research Associate: Lehrstühl fur Theoretische Chemie, Ruhr Universität Bochum

1998-2001: Junior Research Officer, Steacie Institute for Molecular Science, National Research Council of Canada, Ottawa, Canada

Research Interests

  • Research interests are focused on the application of quantum mechanical methods in simulations of the properties and reactivity of molecules, solids, and surfaces of relevance to catalysis for energy applications. Currently, Dr. Rousseau is working on the application and development of ab initio molecular dynamics methods to the study of heterogeneous and homogeneous catalysis reaction mechanisms. This includes participation in the Center on Molecular Electrocatalysis, an Energy Frontier Research Center, and PNNL's Institute for Integrated Catalysis.

Education and Credentials

  • H. B. Sc., Chemistry, University of Windsor, Windsor, Canada, 1991.
  • MS, Inorganic Chemistry, The University of Michigan, Ann Arbor, Michigan, 1994
  • PhD, Inorganic Chemistry, The University of Michigan, Ann Arbor, Michigan, 1995
  • Postdoctoral Fellow, MPI Stuttgart, Germany 1996-1998

Awards and Recognitions

PNNL Publications




  • Wang Y, D Mei, J Li, and RJ Rousseau. 2013. "DFT+U Study on the Localized Electronic States and Their Potential Role During H2O Dissociation and CO Oxidation Processes on CeO2(111) Surface." Journal of Physical Chemistry C 117(44):23082-23089.  doi:10.1021/jp409953u


  • Zhao YF, RJ Rousseau, J Li, and D Mei. 2012. "Theoretical study of syngas hydrogenation to methanol on the polar Zn-terminated ZnO(0001) surface." Journal of Physical Chemistry C 116(30):15952-15961.  doi:10.1021/jp211055s


  • Govind N, KA Lopata, RJ Rousseau, A Andersen, and K Kowalski. 2011. "Visible Light Absorption of N-Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations." The Journal of Physical Chemistry Letters 2(21):2696-2701.  doi:10.1021/jz201118r


  • Govind N, RJ Rousseau, A Andersen, and K Kowalski. 2010. "Visible-Light Photoresponse of Nitrogen-Doped TiO2: Excited State Studies using Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods." In Materials Research Society Symposium Proceedings, Symposium Y: Computational Approaches to Materials for Energy, vol. 1263, pp. Paper No. 1263-Y04-06.  Materials Research Society, Warrendale, PA.  doi:10.1557/PROC-1263-Y04-06



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