Assistant Professor at Arizona State University | United States
Dr. Arunima K. Singh is an Assistant Professor in the Department of Physics at Arizona State University (ASU) and a graduate faculty member in Materials Science and Engineering. Her research bridges computational materials science, applied physics, and machine learning, focusing on discovering novel materials for energy and electronic applications. She holds a Ph.D. from Cornell University and has conducted postdoctoral research at both NIST and Lawrence Berkeley National Lab. With over 57 publications, her work is highly regarded in the scientific community, earning prestigious awards, editorial roles, and invitations to speak globally on advanced materials research.
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🎓 Early Academic Pursuits
Dr. Singh’s academic journey began with a B.Tech. (Honors) in Metallurgical and Materials Engineering from IIT Kharagpur, where she earned multiple academic awards and graduated with a departmental silver medal. She pursued graduate studies at Cornell University, receiving both M.S. and Ph.D. degrees in Materials Science and Engineering, with a minor in Applied Physics. Under the guidance of Prof. Richard G. Hennig, her doctoral work focused on theoretical materials design. Her education was supported by prestigious fellowships including the McMullen Fellowship and Dow Chemical Fellowship, laying a strong foundation for her future research career.
💼 Professional Endeavors
Dr. Singh’s professional experience spans national labs and academia. Following her Ph.D., she held postdoctoral appointments at the National Institute of Standards and Technology (NIST) and Lawrence Berkeley National Lab (LBNL), collaborating with leaders like Dr. Francesca Tavazza and Prof. Kristin Persson. Since 2018, she has been a faculty member at ASU, where she also contributes as a graduate mentor and research leader. Beyond teaching and research, she serves on editorial boards, national committees, and plays an active role in shaping research programs in the DOE Energy Frontier Research Center and TMS divisions.
🔬 Contributions and Research Focus
Dr. Singh specializes in computational materials discovery, leveraging density functional theory (DFT), GW-BSE methods, and machine learning to uncover materials for photocatalysis, solar energy, and 2D electronics. She has developed high-throughput workflows like pyGWBSE, enabling scalable simulations for optoelectronic properties. Her notable contributions include predictive models for nanoscroll formation, ultra-wide band gap semiconductors, and surface film protectiveness. She is a pioneer in integrating AI techniques with first-principles simulations, pushing the boundaries of how materials are discovered and optimized for real-world applications, with her work often featured in high-impact journals like npj Computational Materials and Advanced Functional Materials.
🌍 Impact and Influence
With over 4,300 citations, an h-index of 25, and continuous recognition in global venues, Dr. Singh’s influence is widespread. Her research has made foundational contributions to photocatalytic energy materials, grain boundary physics, and 2D nanomaterials. She has mentored students who have gone on to win prestigious poster and research awards, reflecting her impact as an educator and scientist. Invited to give keynote speeches and colloquia across institutions, from Caltech to international webinars, she is recognized as a thought leader in her field. She plays a key role in shaping policy and research strategy through MaRDA, DOE, and TMS platforms.
📊 Academic Cites
Dr. Singh’s work has been published in top-tier journals like npj 2D Materials & Applications, Nano Letters, and Annual Review of Condensed Matter Physics. Her publications are frequently cited, reflecting both depth and breadth of research impact across fields including computational materials science, nanotechnology, and machine learning in physics. Her most cited works address CO₂ reduction photocatalysts, vibrational EELS theory, and strain-induced nanoscrolls. As of March 2025, her Google Scholar profile records 4,396 citations, a 25 h-index, and 35 i10-index, a clear testament to the lasting relevance and utility of her contributions in cutting-edge research.
🧪 Research Skills
Dr. Singh brings expertise in first-principles simulations, high-throughput computing, and machine learning for materials design. She has built custom computational workflows like pyGWBSE and developed data-driven algorithms for stability and performance prediction. Her skillset includes GW-BSE optical simulations, phonon and defect state analysis, and interface science. She collaborates with both theory and experiment teams, enhancing the real-world applicability of her computational models. Proficient in Python, VASP, Quantum ESPRESSO, and emerging AI frameworks, her skills position her at the frontier of materials informatics, enabling novel discoveries in photocatalysis, electronics, and energy storage.
👩🏫 Teaching Experience
As an Assistant Professor at ASU, Dr. Singh has taught and mentored students in Physics and Materials Science, often integrating cutting-edge research topics into her coursework. Her mentorship has led to student-led publications, poster awards, and graduate research accolades. She actively supervises Ph.D. students, guiding them through interdisciplinary research spanning condensed matter physics, AI in materials, and 2D materials design. Beyond classroom teaching, she regularly delivers technical workshops, participates in graduate admissions, and contributes to curriculum development. Her commitment to fostering the next generation of scientists is evident in her consistent student-centered approach.
🏆 Awards and Honors
Dr. Singh has earned numerous national and institutional accolades, including the 2023 DOE Early Career Research Award, the 2024 TMS Young Leaders Professional Development Award, and several graduate fellowships from Cornell and Dow Chemical. She has been recognized for her contributions to women in applied physics, being featured in special issues and highlighted by AIP. Her students have also received competitive honors, reflecting her impact as a mentor. These awards underscore her leadership, innovation, and dedication to excellence in research and education, solidifying her status as a standout researcher in materials physics and computational science.
🔮 Legacy and Future Contributions
Dr. Singh is on a trajectory to become a defining voice in AI-enabled materials design and computational physics. Her legacy will likely include tools and frameworks that democratize high-performance computing for materials discovery. As she continues to shape research agendas at DOE centers and through editorial influence, her work will foster sustainable energy solutions, new semiconductor technologies, and broader STEM participation. With a proven record of mentoring, publishing, and innovating, Dr. Singh is building a future where data, physics, and computation converge to revolutionize how materials power the world.
Top Noted Publications
Many-body physics and machine learning enabled discovery of promising solar materials
- Authors: T. Biswas, A. Gupta, and A. K. Singh*
Journal: RSC Advances
Year: 2025
Predicting the structure and stability of oxide nanoscrolls from dichalcogenide precursors
- Authors: A. Gupta, and A. K. Singh*
Journal: APL Materials
Year: 2025
Atomic-Resolution Mapping of Localized Phonon Modes at Grain Boundaries
- Authors: B. Haas, T. M. Boland, C. Elsasser, A. K. Singh, K. March, J. Barthel, C. T. Koch, and P. Rez
Journal: Nano Letters
Year: 2023
Ab Initio-Based Metric for Predicting the Protectiveness of Surface Films in Aqueous Media
- Authors: R. Gorelik, and A. K. Singh*
Journal: npj Materials Degradation
Year: 2023
pyGWBSE: A High Throughput Workflow Package for GW-BSE Calculations
- Authors: T. Biswas, and A. K. Singh*
Journal: npj Computational Materials
Year: 2023