385 McCormick Road
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Chris is an Assistant Professor in the Department of Chemical Engineering.  He completed his B.S. and Ph.D in Chemical Engineering at the University of Notre Dame.

The Paolucci group focuses on computer simulations of chemical reactions at interfaces.  Research areas include computational catalysis (understanding how current catalysts accelerate chemical reactions at the molecular level, and predicting the performance of potential new ones), and modeling of material synthesis and deactivation for both catalysts and other solid materials.  The group uses existing quantum and classical simulation methods and also develops new hybrid methods that bridge micro and macroscopic length scales through the use of techniques such as machine learning and Monte Carlo simulation.  In addition, we work closely with experimental colleagues to validate models and test predictions.


B.S. Chemical Engineering, University of Notre Dame (2012)

Ph.D. Chemical Engineering, University of Notre Dame (2017)

Postdoc: Stanford University (2017-2018)

Research Interests

Computational Catalysis
Quantum Chemical Calculations
Modeling of Material Synthesis and Deactivation
Molecular Dynamics and Monte Carlo simulations

Selected Publications

Dynamic multinuclear sites formed by mobilized copper ions in NOx selective catalytic reduction Science 2017, 6354 (357), 898-903
Catalysis in a Cage: Condition-Dependent Speciation and Dynamics of Exchanged Cu Cations in SSZ-13 Zeolites Journal of the American Chemical Society 2016, 138 (18), 6028


Eli J. and Helen Shaheen Graduate School Award 2017
Gordon Research Conference in Catalysis First Place Poster Award 2016
AIChE Computational Molecular Science and Engineering Forum Graduate Student Award 2015
Chemical Reaction Engineering AIChE Travel Award 2015
University of Notre Dame Center for Research Computing Award 2015
Kokes Travel Award for the 24th North American Catalysis Society Meeting 2015
The Patrick and Jana Eilers Graduate Student Fellowship for Energy Related Research 2015