Dr. Ankita Agarwal is a physical chemist whose research focuses on reaction dynamics, energy transfer processes, energy partitioning, transition-state calculations, QM/MM dynamics, and potential-energy surface analysis. She earned her Ph.D. in Chemistry from NIT Meghalaya in 2024, where she investigated post-transition-state (post-TS) dynamics in catechol ozonolysis. During her Ph.D., she integrated VENUS with MOPAC for the first time to perform semiempirical PM7 calculations and molecular dynamics simulations on complex ozonolysis reactions. She also developed a code for condensed-phase dynamics to represent realistic environmental conditions.

Dr. Agarwal’s research interests lie in reaction dynamics and the application of computational chemistry to understand atmospheric reaction mechanisms. She has published her research in reputed international journals such as The Journal of Physical Chemistry A, Chemical Physics Letters, Journal of Chemical Sciences, and International Journal of Chemical Kinetics. She is currently exploring the integration of artificial intelligence (AI) and machine learning (ML) approaches to accelerate computational studies and achieve faster, more accurate predictions. Dr. Agarwal is also actively engaged in writing review articles, book chapters, and research papers that highlight the use of molecular dynamics simulations in various atmospheric and chemical reactions.

Education

• Ph.D. in Chemistry in 2024 from NIT Meghalaya

• M.Sc. in Chemistry in 2019 from NIT Meghalaya
• B.Sc. in Chemistry (H) in 2017 from Gauhati University

Research & Publications

Research Articles

• Ankita Agarwal, Palash Jyoti Boruah, Biplab Sarkar, and Amit K. Paul, Post-Transition-State Direct Dynamics Simulations on the Ozonolysis of Catechol. J. Phys. Chem. A. 2022, 126, 5314-5327. [DOI: https://doi.org/10.1021/acs.jpca.2c04028].
• Ankita Agarwal, A. K. Paul, Details of Ozonolysis of Catechol at High Temperature and Product Energy Distribution, J. Chem. Sci. 2023, 135:33. [DOI: https://doi.org/10.1007/s12039-023-02152-7].
• Ankita Agarwal, Palash Jyoti Boruah, Sk. Samir Ahamed, Shrutimala Baruah, and Amit Kumar Paul, Post-Transition State Direct Dynamics Simulations on the Ozonolysis of Catechol in an N2 Bath and Comparison with Gas-Phase Results. J. Phys. Chem. A. 2023, 127, 6804-6815. [DOI: https://doi.org/10.1021/acs.jpca.3c03326].
• Ankita Agarwal and Amit K. Paul, Details of Exit Channel Dynamics of the Ozonolysis of Catechol in Condensed Phase: Product Channels and Product Energy Partitioning. Chemical Physics Impact. 2024, 8, 100440. [DOI: https://doi.org/10.1016/j.chphi.2023.100440].
• Palash Jyoti Boruah, Moumita Debnath, Ankita Agarwal, Gitumoni Kalita, Paresh Nath Chatterjee, and Amit Kumar Paul, Int. J. Chem. Kin., 56, 356-357. (2024) [DOI: https://doi.org/10.1002/kin.21714].

Book Chapters

• A. Agarwal, A. K. Paul*, Exploring the Competition between Energy Transfer and Reaction Rate in Post-TS Dynamics of Catechol's Ozonolysis, Chapter in SPRINGER NATURE book series “Progress in Theoretical Chemistry and Physics."(2025)
• Ankita Agarwal*, Dhruv Agrawal, Subhadip Goswami, and Amitesh Das, Molecular Dynamics Simulations: Connecting Chemistry and Physics at the Atomic Level. In Contemporary Explorations in Multidisciplinary Sciences, 49, 473-481, Unika Prakashan (2025) (ISBN: 978-93-48301-03-1).
• Amitesh Das, Subhadip Goswami*, Ankita Agarwal, and Dhruv Agrawal, Performance Evaluation of 4-QAM and DPSK in Rayleigh Fading Using Selection Combining and Machine Learning Prediction. In Contemporary Explorations in Multidisciplinary Sciences, 57, 561-570, Unika Prakashan (2025) (ISBN: 978-93-48301-03-1).
• Manju Siyaram Yadav, Ankita Agarwal, Sk Samir Ahamed, and Amit Kumar Paul, A Molecular Modelling Approach on Condensed Phase Chemical Dynamics Simulations, Chapter in SPRINGER NATURE book series “Computational Methods for Molecular Modelling and Docking”. (Under review)

Research Interests

• Molecular Dynamics Simulation
• Post Transition State dynamics
• Transition state calculation
• QM/MM dynamics
• Condensed phase dynamics
• Energy partitioning and distribution
• Bath energy transfer dynamics
• Rate constant calculation

Awards & Achievements

• 2018-INSA-FAST-SF summer fellowship for two months at IISc, Bangalore under the guidance of Prof. Akhil Ranjan Chakravarty.
• 2019-Qualified GATE
• 2019-Qualified State Eligibility Test (SLET-2019), conducted by the SLET Commission Assam.
• 2023-Best Poster award at the International Conference on “Emerging Trends in Chemical Sciences”, ETCS-2023, organized by NEHU, Shillong.
• 2024-2025 Convened various events with guest lectures, academic and cultural competitions
• 2025-Institute Innovation Cell Coordinator, Innovation Ambassador.
• 2025-Completed an NPTEL certificate course with elite certification.
• 2025-Editor in Deep Science Publishing.