Curriculum Vitae

Surajit Das

Field of Interest: Computational NMR, Machine Learning, Aromaticity
Currently working as a Integrated Masters and PhD student (2023- ) at Tata Institute of Fundamental Research, Hyderabad (India)
Email: onlinesurajitdas@gmail.com, sdas@tifrh.res.in
Current Group: MolDis
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1. Banchode, R., Das, S., Raghunathan, S., & Ramakrishnan, R. (2025). Machine-Learned Potentials for Solvation Modeling. DOI:10.48550/arXiv.2505.22402
2. Majumdar, A., Das, S., & Ramakrishnan, R. (2025). Unlocking Inverted Singlet-Triplet Gap in Alternant Hydrocarbons with Heteroatoms. Chem. Sci., 16(31), 14392-14407. DOI:10.1039/D5SC02309B
3. Tripathy, S., Das, S., Jindal, S., & Ramakrishnan, R. (2024). Chemical Space-Informed Machine Learning Models for Rapid Predictions of X-ray Photoelectron Spectra of Organic Molecules. Mach. Learn.: Sci. Technol., 5(4), 045023. DOI:10.1088/2632-2153/ad871d
4. Majumdar, A., Jindal, K., Das, S., & Ramakrishnan, R. (2024). Influence of pseudo-Jahn-Teller activity on the singlet-triplet gap of azaphenalenes. Phys. Chem. Chem. Phys., 26(42), 26723-26733. DOI:10.1039/D4CP02761B

1. Reoprt on Molecular Dynamics of MOF, under the guidance of Dr. Jagannath Mondal, Associate Professor, TATA Institute of Fundamental Research Hyderabad. (Graduate Student Lab Rotation, Nov-Dec 2023)
2. Review on Greener o-NosylOXY: A reagent for synthesis, under the guidance of Dr. Bhubaneswar Mandal, Professor, Department of Chemistry, Indian Institute of Technology Guwahati. (Bachelor of Technology Project-II, Jan-Apr 2022)
3. Review on Mechanism and Application of Dakin West Reaction, under the guidance of Dr. Bhubaneswar Mandal, Professor, Department of Chemistry, Indian Institute of Technology Guwahati. (Bachelor of Technology Project-I, Jul-Nov 2021)

1. Discrete and Continuous Representations for Atoms-in-Molecules Machine Learning: Pros and Cons.
   Presented at the #ChemSci LiFS 2024 event, orgainzed by RSC at IISER TVM.
2. Machine Learning Prediction of NMR Chemical Shifts Using Discrete Representaion.
   Presented at the #LatinXChem24 event, orgainzed by @LatinXChem.