Srinivas Rangarajan

Assistant Professor
Mountaintop Campus
Lehigh University
Iacocca Hall
111 Research Drive
Bethlehem, PA 18015

Phone Number: 
(610) 758-4219
Srinivas Rangarajan

Areas of Research

Heterogenous Catalysis
Computational Chemistry
Complex Reaction Networks
Microkinetic Modeling
Reaction Engineering
Nonlinear Optimization


Dr. Rangarajan joined Lehigh University as an Assistant Professor with the department of chemical and biomolecular engineering in January 2017 after his stint as a postdoctoral scholar at the University of Wisconsin, Madison. He received his B.Tech. (2007) from the Indian Institute of Technology, Madras and PhD (2013) from the University of Minnesota, both in Chemical Engineering. His industrial experience includes previous employment at Shell Global Solutions in Netherlands and India as a Senior Associate Technologist in hydroprocessing.

Dr. Rangarajan's research spans the areas of heterogeneous catalysis, computational chemistry, complex reaction networks, microkinetic modeling, reaction engineering and nonlinear optimization. He uses computational chemistry and nonlinear optimization tools to better understand and optimize heterogeneous catalytic systems of relevance in energy. Dr. Rangarajan is the principal developer of the open source computational package, RING – Rule Input Network Generator – which, for any chemical feedstock and a corresponding set of basic chemistry rules, generates all possible reaction pathways. RING allows for modeling of massive and complex reaction networks, incorporate computational chemistry data, particularly for catalytic reaction networks with complex surface chemistry, and query this model to select the most promising reaction pathway.

Research in the Rangarajan group is at the intersection of heterogeneous catalysis, reaction engineering, and process systems engineering. The group develops and applies a variety of computational tools to model and design catalytic systems and materials that are governed by complex chemistries. The spectrum of tools include electronic structure calculations using density functional theory (DFT), microkinetic modeling, optimization, cheminformatics, automated mechanism generation, and machine learning. Specific projects include: (1) probabilistic self-consistent microkinetic models of large heterogenous catalytic systems using Bayesian inference, optimization, and machine learning, (2) mechanistic understanding of C-H activation on sulfides, oxides, phosphides, etc. of transition metals for shale gas upgrading using density functional theory and microkinetic modeling, and (3) data-driven and synthesis cognizant computational discovery of organic materials for energy and environmental applications.

Dr. Rangarajan has published over 20 peer reviewed journals and proceedings and has been recognized with several awards, including the KVPY Young Scientist fellowship (India, 2001-2003), a doctoral dissertation fellowship at University of Minnesota (2012-2013), Chemical Research Engineering Travel award from the American Institute of Chemical Engineers, the Kokes award of the North American Catalysis Society and travel awards from FOCAPO, ISCRE and NASCRE, and the David Smith Graduate Publication Award from the Computing AND Systems Technology (CAST) division of the AIChE.


Ph.D., Chemical Engineering, University of Minnesota, 2013
B.Tech., Chemical Engineering, Indian Institute of Technology (Madras), 2007