I am a Research Professor in the Department of Materials Science and Engineering at the University of Connecticut, where my research focuses on computational materials science, quantum mechanics, and predictive materials discovery. My work integrates first-principles modeling, quantum chemical methods, multiscale simulations, artificial intelligence, and high-performance computing to understand and engineer materials across multiple length scales. By uncovering the fundamental relationships between atomic structure, electronic properties, and functionality, I develop predictive computational frameworks that accelerate the discovery of next-generation materials for clean energy, heterogeneous catalysis, quantum technologies, advanced electronics, and sustainable manufacturing.
My research spans a broad range of topics, including heterogeneous catalysis, energy materials, nanoclusters, low-dimensional materials, quantum materials, nano-magnetism, electronic structure theory, surface and interface physics, and atomistic simulations. These efforts address critical challenges in hydrogen production and utilization, CO₂ conversion, carbon capture, fuel cells, batteries, quantum sensing, quantum computing, spintronics, and advanced functional materials, bridging fundamental science with transformative technological applications.
I earned my Ph.D. in Physics (Magna Cum Laude) from the University of Duisburg–Essen, Germany, and received a Gold Medal for my M.Sc. in Physics in India. I subsequently held a postdoctoral appointment at Argonne National Laboratory, where I conducted interdisciplinary research at the interface of computational physics, chemistry, and materials science. I also serve as a Visiting Scientist at Brookhaven National Laboratory (BNL), New York, where I collaborate on computational materials science, heterogeneous catalysis, AI-driven materials discovery, and advanced energy technologies. In recognition of my research contributions, I was nominated for the Blavatnik Regional Award by the University of Connecticut School of Engineering in 2019.
Beyond my research, I serve as the Program Coordinator for the Global Hydrogen Alliance, where I lead strategic international collaborations that advance hydrogen technologies and sustainable energy research. My role involves fostering multidisciplinary partnerships, developing collaborative research programs, identifying funding opportunities, and coordinating large-scale proposal development among academia, national laboratories, government agencies, and industry. I have also contributed to the management and execution of federally funded research programs, including projects supported by the U.S. Air Force Research Laboratory (AFRL).
Over the past several years at UConn Research, I have collaborated with interdisciplinary teams across Materials Science and Engineering, Physics, Chemistry, Mechanical Engineering, and the Connecticut Center for Clean Energy Engineering (C2E2). My international research network includes collaborations with Argonne National Laboratory, Brookhaven National Laboratory, Los Alamos National Laboratory, Technion–Israel Institute of Technology, the Czech Academy of Sciences, the National Institute for Materials Science (Japan), and other leading research institutions.
I have authored 55+ peer-reviewed publications in leading international journals and have presented my research at numerous national and international conferences. I actively serve as a reviewer for premier journals in materials science, catalysis, computational chemistry, nanotechnology, energy materials, and quantum materials, contributing to the advancement of computational materials science and the broader scientific community.