Neeraj Rai

Neeraj Rai is Professor and Ergon, Inc. Distinguished Professor at Mississippi State University's Dave C. Swalm School of Chemical Engineering. He holds a Ph.D. from University of Minnesota (2009) and B.E. from Mangalore University (2000). His research focuses on computational approaches to chemical engineering challenges, particularly in catalysis and materials science.

Research interests span computational chemistry, materials science, and reaction engineering, with emphasis on:

• Development of machine-learned interatomic potentials for catalytic systems
• Design of stimuli-responsive functional materials
• Quantum mechanical modeling of reaction mechanisms
• Nanoscale interfacial phenomena in multiphase systems

Recent publications demonstrate consistent focus on computational materials design, with 2023-2025 works showing increased application of machine learning methods to catalysis and materials characterization. Key trends include quantum spin manipulation, perovskite optoelectronics, and solvent effects in heterogeneous catalysis.

No major scientific awards are documented in provided materials.

Leads an active research group developing computational tools for materials discovery and maintains collaborations with national laboratories and industry partners through the Ergon Distinguished Professorship.