SUMIT KUMAR AGRAWAL

Physical Chemist (Ph.D.) with 7+ years of research experience in spectroscopy, computational modeling, and molecular-level characterization of complex chemical systems. Proficient in DFT and MP2 methods, excited-state calculations, potential-energy surface mapping, and modeling non-covalent interactions. Skilled in Matrix Isolation FTIR spectroscopy, high-vacuum and cryogenic experimentation, and structure-property analysis. Experienced in interpreting large spectral datasets, developing custom analytical workflows, and integrating experimental results with quantum-chemical modeling to advance materials development and performance prediction.

• Student representative in 'Opportunity Cell and Innovation Club' at IISER Mohali.
• Member of Student Representative Council as Chemistry Department Representative (2013-2014) and Hostel Representative (2015-2016).
• Working as Teaching Assistance from 2018 to 2023 at BITS Pilani.
• Member of the Theoretical Chemistry Symposium organizing team, TCS-2019, 02/13/19 - 02/16/19, held at BITS-Pilani.
• Member of Spectroscopy and Dynamics of Molecules and Clusters organizing team, SDMC-2020, 02/20/20 - 02/23/20.
• Participated in various inter-school and state-level tournaments in table tennis, lawn tennis, cricket, and badminton.

• First prize in metallurgy quiz held at Hindustan Copper Limited Company, Rajasthan, India.
• Recipient of INSPIRE fellowship by Department of Science and Technology, Government of India since 2012.
• Secured a rank in the aptitude test conducted by IISER and got admission to IISER-Mohali.
• Among the top 1% students in Rajasthan state board, India (Class-12th result).
• Best Poster Award in Research Scholar Day at BITS Pilani, 01/05/24.

• Investigation of [CH2I2-R2S] complexes (R = H, CH3) in cryomatrix: Propensity towards C-I···S halogen bond and C-H···S hydrogen bond interaction, Dhritabrata Pal, Sumit Kumar Agrawal, Amrita Chakraborty, and Shamik Chakraborty, Journal of Molecular Structure, 1347(2025), 143239. DOI: https://doi.org/10.1016/j.molstruc.2025.143239.
• Investigation of the molecular level interaction in [CH3OH−CH2X2] complexes (X = I, Br, and Cl) using matrix-isolation IR spectroscopy, Sumit Kumar Agrawal, Amrita Chakraborty, and Shamik Chakraborty, Chemistry-An Asian journal, e202401313(2025). DOI: https://doi.org/10.1002/asia.202401313.
• Matrix-Isolation FTIR spectroscopic study and quantum chemical calculations of 1:1 adduct of CHCl3 and C2H5OH in N2 matrix, Dhritabrata Pal‡, Sumit Kumar Agrawal‡, Amrita Chakraborty, and Shamik Chakraborty, Journal of molecular structure, 1306(2024), 137825. DOI: https://doi.org/10.1016/j.molstruc.2024.13782.
• Atmospherically relevant halogen- and hydrogen- bond complex [CCl4-(H2Y)n] with Y = O and S: A computational study on Rayleigh scattering properties, Sumit Kumar Agrawal, Amrita Chakraborty, and Shamik Chakraborty, Computational and Theoretical Chemistry, 1229(2023), 114293. DOI: https://doi.org/10.1016/j.comptc.2023.114293.
• Hydrogen bond properties of Se in [ROH-Se(CH3)2] complex (R = H, CH3, C2H5): Matrix-isolation infrared spectroscopy and theoretical calculations, Dhritabrata Pal, Sumit Kumar Agrawal, Amrita Chakraborty, and Shamik Chakraborty, Physical Chemistry Chemical Physics, 25 (2023), 11286 - 1300, DOI: https://doi.org/10.1039/D3CP00261F. (This article is part of the themed collection: 2023 PCCP HOT Articles).
• IR spectra of CH2I2 in Ar and N2 cryomatrices: Evidence of unusual band splitting in N2 matrix, Dhritabrata Pal, Sumit Kumar Agrawal, Amrita Chakraborty, and Shamik Chakraborty, Journal of Molecular Structure (2022): 132853. DOI:https://doi.org/10.1016/j.molstruc.2022.132853.
• Competition between the hydrogen bond and the halogen bond in a [CH3OH-CCl4] complex: a matrix isolation IR spectroscopy and computational study, Dhritabrata Pal‡, Sumit Kumar Agrawal‡, Amrita Chakraborty, and Shamik Chakraborty, Physical Chemistry Chemical Physics 22, no. 39 (2020), 22465 - 22476. DOI: https://doi.org/10.1039/D0CP03855E.
• Ethanol monomer revisited: Thermal isomerisation between anti and gauche conformers in Ar and N2 matrix, Sumit Kumar Agrawal, Dhritabrata Pal, Amrita Chakraborty, and Shamik Chakraborty, Chemical Physics 537 (2020): 110851. DOI: https://doi.org/10.1016/j.chemphys.2020.110851.

• Leadership summit 2015, Indian School of Business, Mohali, Punjab
• Science Writing: An Interactive Workshop 2016, IISER Mohali
• Theoretical Chemistry Symposium (TCS, 2019), BITS, Pilani
• Spectroscopy and Dynamics of Molecules and Cluster (SDMC, 2020)
• Mumbai Workshop on Quantum Chemistry, 07/06/22 - 07/11/22
• Online tutorials for molecular simulations, 09/01/22 - 11/30/22
• International Conference on Optics Within Life Sciences (OWLS, 2024)
• Fluorescence and Raman Microscopy (FCS XV, 2024)