- Principal Investigator
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For prospective research students, who wish to join this vibrant group - If you have CSIR/UGC-JRF fellowship; you can join the group throughout the year.
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- Research Scholars
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Jaya Priya S. [2026]
MoE-JRF
Area: Ionic Dynamics in Solid State Electrolyte using Machine Learning Potential
MSc: Bharathiar University, Coimbatore
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Biswajit Dhal [2026]
UGC-JRF
Area: Dynamics of Plastic Electrolytes using MLMD
MSc: Central University of Punjab
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Sushen Chandra Bhoi [2025]
MoE-JRF
Area: NA
MSc: Pondicherry University
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K. Karthik [2025]
CSIR-JRF | MSc: NIT Puducherry
Area: C-N coupling on heterogeneous surfaces using ML-accelerated MD methods
RIKEN R-CCS International HPC Computational Science Internship Program(JAN 2026)
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Aliva Singh [2025], CSIR-JRF
MSc: Sambalpur University
Area: C-C coupling through heterogeneous catalysis
H3ACE Summer School 2026 - Heidelberg University
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Devarakonda Koteswaramma[2025]
UGC-JRF
MPharm: Andhra University
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Kishore Reddi [2024]
MoE-JRF
MSc: University of Hyderabad
Area: Quantum computing and Machine learning
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Nicholas Thongbam [2023], MoE-JRF
MSc: NIT Manipur
Area: Machine Learning Models - Dynamics and Spectroscopy
Asian School on HPC and AI, RIKEN R-CCS, Japan(Jan, 2026)
International HPC Computational Science Internship Program, RIKEN, (Oct-Dec, 2026)
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Pratik Nilaram Kalode [2023]
External
MSc: Pune University
Area: Hydrogen Evolution Reaction
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Koushik Makhal [2022]
PMRF
MSc: IIT Delhi
Area: Liquid Organic Hydrogen Carriers
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Surya Babu S [2021]
MoE-SRF
MTech: SRM Inst. Sc. and Techn.
Area: Metal-CO2 battery
Joint ID PhD program with
Prof. C. S. Sharma
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Bibhuti Bhusan Behera [2021]
MSc: Utkal University
Area: Metal-O2 chemistry
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10. Deewan Singh Teja [2026]
Thesis: Constant-Potential Atomistic Simulations of Electrochemical Nitrogen Reduction at Electrode-Electrolyte Interfaces(submitted)
Publication: 8
9. Dr. Ritesh Goutam Nayak [2026]
Thesis: A Multiscale Modeling Study of Solvation Energetics and Heterogeneous Transport Dynamics in Potassium-Ion Electrolytes
Publication: 6
8. Dr. Rachita Panigrahi [2025]
Thesis: Computational modeling of the structure and dynamics of cathode materials for metal-ion batteries
Publication: 11
7. Dr. Adyasa Priyadarsini [2023]
Thesis: Computational Catalytic Studies of Oxygen Evolution Reaction on Heterosurfaces
Publication: 24
Postdoc, Pacific Northwest National Laboratory(PNNL), USA
6. Dr. Aritri Biswas [2022]
Thesis: Molecular Dynamics Simulation-guided Spectroscopy of Infrared Probes Assessing Structure and Dynamics of Ionic Liquids
Publications: 17
Present: Postdoc, University of Delaware, USA
5. Dr. Thejus R. Kartha [2021]
Thesis:
Structure and ion transport in electrolytes for energy storage devices from classical molecular dynamics simulations
Publications: 7
Present: Assistant Professor, Vijaybhoomi School Of Science, Maharashtra, India
4. Dr. Koteswara Rao Gorantla [2021]
Thesis:
First Principles Molecular Dynamics Studies of Mechanistic Insights into the Catalytic Oxygen Evolution Reactions
Publications: 17
Present: Assistant Professor, VIT-AP University
3. Dr. Sathish Dasari [2021]
Thesis:
Ionic Liquids as Alternative Solvents to Assess the Structure and Dynamics of Bio-relevant Molecules from Advanced Sampling Methods
Publications: 10
Present: Assistant Professor (Chemistry), SR University
2. Dr. Dhileep N. Reddy [2020]
Thesis:
Computer Simulations of Structure and Dynamics of Ionic Liquids
and their Mixtures with Molecular Solvents
Publications: 15
Present: Designated Assistant Professor, Okayama University, Japan
1. Dr. Sohag Biswas [2017]
Thesis: Computational study of structure, dynamics and spectral
signature of water molecules around neutral and charged solutes
Publications: 16
Present: Postdoc, cuola Normale Superiore, Italy
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