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Dr Jesni M Jacob

Dr Jesni M Jacob

Post-Doctoral Fellow
PhD, SRM University – AP
[email protected]
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Dr Jesni M Jacob is a computational chemist working on electronic structure modeling and molecular design. She earned her PhD in Chemistry at SRM University-AP, where her research focused on excited-state processes in organic molecular systems. Her doctoral work used advanced electronic-structure calculations to examine thermally activated delayed fluorescence (TADF) emitters and organic photoredox catalysts, thereby developing structure-property relationships for molecules with tunable photophysical properties for applications in optoelectronics and catalysis. 

Research

Her current research focuses on proton-transfer reactions and quantum tunneling in molecular systems under nanoscale confinement and in the presence of external electric fields. By mapping potential energy surfaces and analyzing vibrational and tunneling behavior, she studies how confinement and field effects reshape reaction barriers and the quantum mechanics of hydrogen transfer, aiming to establish design principles for tunable molecular switches relevant to molecular electronics.

Publications 

  1.       Jacob, J. M., Ravva, M. K. Theoretical Insights into Molecular Design of Hot-Exciton Based Thermally Activated Delayed Fluorescence Molecules. Mater Adv 3,               4954–4963 (2022).
  2.       Jacob, J. M., Jennifer G, A., Varathan, E., Ravva, M. K. Improving the TADF in Corannulene-Based Emitters via Tuning the Strength of Donor and Acceptor                        Groups. Adv Theory Simul 6, 2200850 (2023).
  3.       Jacob, J. M., Samanta, P. K., Ravva, M. K. Computational Design of Efficient Near-Infrared TADF Emitters with Hot-Exciton Characteristics. New J. Chem 47,                    10552–10563 (2023).
  4.       Jacob, J. M., & Ravva, M. K. Impact of Surrounding Environment on Hot-Exciton Based Organic Emitters for TADF Applications. ChemPhotoChem 8, e202400073           (2024).
  5.       Jacob, J. M., Ravva, M. K. Rational Design of TADF-Based Organic Photoredox Catalysts: Insights from DFT-Based Structure–Property Relationships. Adv Theory            Simul, e00726 (2025).
  6.       Jacob, J. M., Sandeep, B., Kumar, K. P., Rajapandian, V., Ravva, M. K. Computational Insights into Tuning TADF Properties via  Multiple Donor–Acceptor                           Linkages. J Chem Sci 137 (2025).
  7.       Sivasakthi, P., Jacob, J. M., Ravva, M. K., Samanta, P. K. Theoretical Insights into the Optical and Excited State Properties of Donor-Phenyl Bridge-Acceptor                     Containing Through-Space Charge Transfer Molecules. J Phys Chem A 127, 886–893 (2023).
  8.       Kumari, T., Meena, R., Giri, L., Sarma, B.; Angarkhe, P. R., Jacob, J. M., Tripathy, J., Joshi, J., Ravva, M. K., Behera, R. K., Mohapatra, S. K. Synthesis and                        Structural Investigation of Mononuclear Penta- and Hexa-Coordinated Co Complexes of 8-Hydroxyquinoline Derived Ligands. J Mol Struct 1273, 134253 (2023). 
  9.       Guha, S., Bhattacharya, R., Jacob, J. M., Ravva, M., Sen, S. Metal-Free Synthesis of N-Sulfonyl Imines from Benzyl Alcohol Derivatives and Iminoiodinanes via                Mechanochemistry. Org Biomol Chem 21, 5592–5600 (2023). 
  10.     Guha, S., Maheshwari, S., Ravva, M. K., Jacob, J. M., Yadav, S., Sen, S. Mechanochemical Metal-Free N-Sulfonyl Transfer Reaction:  Expedient Synthesis of N-              Sulfonyl Amidines. Asian J Org Chem 12 , e202300348 (2023).
  11.     Barman, D., Rath, S., Kumar Ravva, M., Jacob, J. M., Sen, S. Oxidative Aminopyridylation of Maleimides and 1, 4‐Quinones with N‐ Aminopyridinium Ylides at                   Room Temperature in the Absence of External Reagents. Adv Synth Catal 365, 4216–4226 (2023). 
  12.     Purushothaman, A., Teena Rose, K. S., Jacob, J. M., Varatharaj, R., Shashikala, K., Janardanan, D. Curcumin Analogues with Improved Antioxidant Properties: A              Theoretical Exploration. Food Chem. 373, 131499 (2022).
  13.   Sundar, J. V., Jacob, J. M., Rajapandian, V., Prakash, M., Subramanian, V. Exploring the Reaction Surface of Cu(I) Transfer from Atx1  to Ccc2a Protein: A Theoretical Study. ChemistrySelect 10, e202403612 (2025).

 

Teaching Modules 

Teaching assistant for undergraduate laboratory sessions