Stephen Kelty

Stephen Kelty, Ph.D., is a Professor in the Department of Chemistry and Biochemistry at Seton Hall University, where he leads the Kelty Research Group. His work focuses on computational and physical chemistry, particularly in modeling solid-state and molecular systems using advanced methods like DFT and molecular dynamics. He is affiliated with the Center for Computational Research, leveraging its resources for interdisciplinary projects. Dr. Kelty’s research spans heterogeneous catalysis, defect analysis in oxides (e.g., YSZ, HfO₂), and photoactive materials for energy applications.

Education:

• Ph.D., Chemistry, Harvard University (1993)
• M.Phil., Chemistry, Columbia University (1991)
• B.S., Chemistry, University of Cincinnati (1979)

Research Interests: Dr. Kelty’s group investigates electronic and structural properties of materials at atomic and molecular scales. Key areas include:

• Computational modeling of catalytic mechanisms
• Defect engineering in oxides (e.g., YSZ thin films)
• Design of photoactive materials for solar energy conversion
• Ab initio and DFT studies of functionalized molecules

Recent Trends in Publications: Recent work emphasizes computational analysis of ferroelectric hafnia, phase transitions in niobium germanate thin films, and enhanced performance in La/SrCoO₃ electrodes. Collaborations include studies at Los Alamos National Lab and presentations at the Organic Reactions Catalysis Society.

Advising & Labs:

• Guided students like Sara Lamcaj (Los Alamos intern) and Frank Hung (APS presenter)
• Leverages the Center for Computational Research for high-performance simulations