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DEPARTMENT OF CHEMISTRY
INDIAN INSTITUTE OF TECHNOLOGY MADRAS
DR. CHAITANYA SHARMA YAMIJALA
Associate Professor+91-44-2257-4214
CYB , Department of Chemistry Indian Institute of Technology Madras Chennai - 600036 INDIA
Education
Biography
Yamijala Chaitanya Sharma was born in Arasavilli, a village in the Srikakulam district of Andhra Pradesh. He is an associate professor in the Chemistry Department, and his expertise lies in the fields of computational chemistry and materials science. He is one of the developers of the quasi-diabatic (QD) PLDM scheme, and he implemented various nonadiabatic dynamics methods such as Ehrenfest, Fewest-Switches Surface-Hopping, QD-PLDM, and MMST in the DFTB+ package. During his Ph. D. and postdoctoral research career, he excelled in the areas of nonadiabatic dynamics, low-dimensional materials, bio-inorganic chemistry, organic photovoltaics, plasma-assisted catalysis, energy storage materials, and various other interdisciplinary research themes. Prior to his appointment, he did his postdoctoral research in the USA with Prof. Bryan Wong (University of California, Riverside), and with Prof. PengfeiHuo (Department of Chemistry, University of Rochester, New York). Earlier, he earned his M.S. and Ph. D. degrees from the chemistry and physics of materials unit, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR, Bangalore, India) under the supervision of Prof. Swapan K. Pati. For a brief period, he had also worked with Prof. S. Balasubramanian (JNCASR). All his early education (until B. Sc.) was in Srikakulam.
Research Interests
- Environmental Remediation and PFAS Degradation: Computational design of novel strategies for degrading persistent water pollutants, particularly per- and polyfluoroalkyl substances (PFAS), through reactive surfaces and light-driven (plasmonic) processes.
- Nonadiabatic Molecular Dynamics (NAMD): Development and application of NAMD methods (Ehrenfest dynamics and FSSH) to investigate charge and energy transfer processes in organic photovoltaics, as well as plasmon- and plasma-assisted catalytic systems.
- Quantum Computing for Chemistry: Design of novel qubit materials and development of quantum and hybrid quantum-classical algorithms for solving challenging problems in chemistry and materials science.
- Energy Storage Materials: First-principles design of novel anode materials and mechanistic insights into solid-electrolyte interphase (SEI) formation and evolution in next-generation batteries (e.g., Ca-ion, Mg-ion, and beyond).
Honors and Recognitions
- 2024: Young Faculty Recognition Award at IIT Madras for excellence in teaching and research.
- 2023: Mphasis Faculty Fellow at IIT-Madras for demonstrating excellence in quantum computing.
- 2016: Peter Salamon Award (2016) at the Telluride Science Research Center (https://www.telluridescience.org/about/history/peter-salamon/past-awardees).
- 2012: Best Poster Award, In–house symposium, JNCASR, Bangalore, India.
- 2010: Best Poster Award, Theoretical Chemistry Symposium, IIT-Kanpur, India.
- 2008 – 2015: Integrated Ph.D. fellowship, JNCASR, Bangalore, India.
- 2007 – 2008: Sanskrit fellowship, Scheme for Development of Sanskrit Education, Rashtriya Sanskrit Sansthan, India.
Representative Publications
- Khushboo Bhardwaj, Pramod K. Verma, Samir Kumar Nayak, Sharma S. R. K. C. Yamijala. Mechanistic Insights into Plasmon-Driven Hot Electron Transfer from Silver Nanoclusters to PFAS: Interplay of Size and Electronic Structure. Nanoscale, (2025). Full text
- Samir Kumar Nayak, Khushboo Bhardwaj, Pramod Kumar Verma, Sharma SRKC Yamijala. Plasmon-Induced Degradation of Short-Chain PFAS by Noble Metal Nanoclusters. The Journal of Physical Chemistry Letters, 16, 31, 8046-8055, (2025). Full text
- Nayak, Samir Kumar, and Sharma SRKC Yamijala. Computing accurate bond dissociation energies of emerging per-and polyfluoroalkyl substances: Achieving chemical accuracy using connectivity-based hierarchy schemes. Journal of Hazardous Materials, 468, 133804, (2024). Full text
- Soumyasree Jena, Kalpak Ghosh, and Sharma SRKC Yamijala. Controlling Zero-Field Splitting in Molecular Spin Qubits via Conjugation with Insights into Optical Addressability. The Journal of Physical Chemistry A (2026). Full text
- Sumit Kumar, Kalpak Ghosh, Seung-Cheol Lee, Sharma SRKC Yamijala. Quantum computing for chemical applications: Variational algorithms and beyond. Journal of the Indian Institute of Science, 1-30, (2025). Full text
- Banerjee, Subhadeep, and Sharma SRKC Yamijala. Formation and evolution of the solid electrolyte interphase at calcium surfaces. ACS Applied Energy Materials 8, no. 9, 5936-5947, (2025). Full text
- Narwal, Ankita, Subhadeep Banerjee, Sandeep K. Reddy, and Sharma SRKC Yamijala. AB–stacked bilayer β12–borophene as a promising anode material for alkali metal-ion batteries. Journal of Energy Storage 102, 114023, (2024). Full text
- Sharma SRKC Yamijala and Pengfei Huo. Direct Nonadiabatic Simulations of the Photoinduced Charge Transfer Dynamics. The Journal of Physical Chemistry A 125 (2), 628–635, (2021).Full text
- Sharma SRKC Yamijala, Giorgio Nava, Zulfikhar A Ali, Davide Beretta, Bryan M Wong, and Lorenzo Mangolini. Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab Initio Molecular Dynamics. The Journal of Physical Chemistry Letters 1, 10469–10475, (2020). Full text
- Pandeeswar Makam, Sharma SRKC Yamijala, Kai Tao, Linda JW Shimon, David S Eisenberg, Michael R Sawaya, Bryan M Wong, and Ehud Gazit. Non-proteinaceous hydrolase comprised of a phenylalanine metallo-supramolecular amyloid-like structure. Nature Catalysis 2, 977–985 (2019). Full text
The Department of Chemistry is one of the first Departments to function after the Indian Institute of Technology Madras was founded in 1959