Dr. Sumit Kumar

Bhatia, S., Kumar, S., & Jassal, A. K. (2025). Deciphering the structural dynamics and attributes of cocrystals engineered from 2-amino, 5-nitrobenzoic acid with neutral coformers: A synergistic experimental and computational exploration. Crystal Growth & Design, 2025, acs.cgd.5c00704. https://doi.org/10.1021/acs.cgd.5c00704

Chauhan, A., Saini, B., Singh, A. K., Rai, S. P., Kumar, S., Singh, S., Yadav, R. K., Tripathi, U. N., Kumar, S., & Gupta, N. K. (2025). Iron(II)-terpyridine complex as a single-atom electrocatalyst for enhanced oxygen electrocatalysis: Experimental and theoretical insights. Electrocatalysis, 2025. https://doi.org/10.1007/s12678-025-00969-z

Chouhan, A., Kumar, S., Joshi, A., & Battula, S. (2025). Synthesis of novel N-alkyl-3-mesityl-5-methyl-4,5-dihydro-isoxazole-5-carboxamide molecules: In vitro antimicrobial, antimalarial evaluation, and in silico prediction studies. Russian Journal of Bioorganic Chemistry, 51(3), 1262–1278. https://doi.org/10.1134/S106816202460627X

Fazal, A. D., Solanky, T. D., Patel, A. R., Gore, A. H., Prajapat, A. L., Prakash, O., Kumar, S., & Panja, S. K. (2025). Influence of alkyl chain length on thermophysical, structural properties and molecular dynamics of new pyridinium-ester based room temperature ionic liquids. Results in Chemistry, 2025, 102850. https://doi.org/10.1016/j.rechem.2025.102850

Fazal, A. D., Solanky, T. D., Patel, A. R., Prakash, O., Dhibar, S., Kumar, S., & Panja, S. K. (2025). Coumarin-based photoacid as a dual-state probe for studying proton transfer dynamics from solute to solvents. Journal of Molecular Liquids, 437, 128448. https://doi.org/10.1016/j.molliq.2025.128448

Kumar, N., Fazal, A. D., Panja, S. K., & Kumar, S. (2025). Azithromycin: Molecular and clinical insights into its antiviral and immunomodulatory actions against global health threats. Oriental Journal of Physical Sciences, 10(1), 12–25. https://doi.org/10.13005/OJPS10.01.04

Kumar, N., & Kumar, S. (2025). Balancing polar and dispersive forces: Hirshfeld surface mapping of the non-covalent interaction landscape in crystalline metronidazole. Journal of Emerging Technologies and Innovative Research, 12(8).

Kumar, N., Sada, P. K., Kundan, A. K., Bar, A., Jassal, A. K., Rai, S. P., Singh, V. K., Garg, N., Singh, A. K., Singh, A. K., Kumar, S., Singh, L., & Rai, A. (2025). Exploring the recognition behavior of a fluorescein-based probe towards the significant detection of Cu²⁺ and Zn²⁺ ions: Experimental and computational studies. Journal of Photochemistry and Photobiology A: Chemistry, 462, 116268. https://doi.org/10.1016/j.jphotochem.2025.116268

Kumar, R., & Kumar, S. (2025). Unraveling protein assembly: The interplay of hydrogen bonding, dispersion forces, and π-interactions. IOSR Journal of Applied Chemistry, 18(3), 11–14.

Kumar, S., Kumar, N., Kumar, R., & Mishra, K. (2025). The role of non-covalent interactions in the solvation dynamics of metronidazole in water: A theoretical study. Journal of the Serbian Chemical Society, 00, 37–37. https://doi.org/10.2298/JSC240813037K

Kumar, S., Kumar, R., & Kumar, N. (2025). Fenugreek as a potential antiviral agent against Crimean-Congo hemorrhagic fever virus: An in-depth theoretical analysis. Journal of the Mexican Chemical Society, 69(4), 803–815. https://doi.org/10.29356/jmcs.v69i4.2384

V. Kumar and S. Kumar, Oxadiazole derivatives as multi-functional SARS-CoV-2 inhibitors: Virtual screening analysis, Mongolian Journal of Chemistry 2024, 25, 1–10. https://doi.org/10.5564/mjc.v25i51.2909

S. K. Panja, S. Kumar, B. Haddad, A. R. Patel, D. Villemin, H.-M. Amine, S. Bera and M. Debdab, Intermolecular H-bonding interactions in hydroxyl-functionalized imidazolium ionic liquid clusters, Physchem 2024, 4, 369–388. https://doi.org/10.3390/physchem4040026

P. K. Sada, A novel rhodamine probe as selective chemosensor for Cu²⁺, Journal of Fluorescence 2024, 34, 2035–2055. https://doi.org/10.1007/s10895-023-03412-y

A. Shabashini, S. Richard, T. Solanky, A. Biswas, S. Kumar, G. Chandra Nandi and S. K. Panja, Effect of dipolar state on J-type aggregation in pyrene-based systems, Journal of Photochemistry and Photobiology A: Chemistry 2025, 458, 115971. https://doi.org/10.1016/j.jphotochem.2024.115971

A. B. Wani, H. Chader, A. H. Wani, S. Kumar, B. Jee, A. Koti and N. Upadhyay, Salicylic acid mitigates plant oxidative stress via metal chelation, Chemosphere 2025, 386, 144622. https://doi.org/10.1016/j.chemosphere.2025.144622

S.K. Panja, A. Shabashini, S. Richard, T. Solanky, A. Biswas, Sumit Kumar*, G.C. Nandi, Effect of Dipolar State on J-Type Aggregation of Acceptor Group Modified Pyrene-Based Push-Pull Systems, Journal of Photochemistry & Photobiology, A: Chemistry 2024 (Just accepted). [Impact Factor: 4.1]

Sumit Kumar*, S. K. Panja, Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies, Theoretical Chemistry Accounts 2024, 142, 126. [Impact Factor: 1.6]

V Kumar, Sumit Kumar*, Study of Oxadiazole Derivatives as Precursor for multi-functional Inhibitor to SARS-CoV-2: A Detailed Virtual Screening Analysis, Mongolian Journal of Chemistry 2024, 25, 1-10. 

Sumit Kumar, Vikash Kumar, Rosmarinic Acid as a Potential Multi-targeted Inhibitor for SAR-CoV-2: An In silico Virtual Screening Approach, Coronavirus 2023, 5, 11. 

G.A. Kumar, A. Kumar, A.A. Ansari, S. K., Sumit Kumar, A. N. Gupta, A. Kumar, Y. Lee, K. Mandal, H. Shekher, L. Singh, Microstructure, dielectric and ferroelectric properties of CaCu3-xZnxTi4-xCexO12 ceramics prepared via semi-wet route, Processing and Application of Ceramics 2024, 18, 117. 

Sumit Kumar Panja, Sumit Kumar, Anas D Fazal, Sayantan Bera , Molecular aggregation kinetics of Heteropolyene: An Experimental, topological and solvation dynamics studies, Journal of Photochemistry and Photobiology A: Chemistry 2023, 445, 115084. [Impact Factor: 4.1]

S.K. Panja, Sumit Kumar*, Weak Intra and Intermolecular Interactions via Aliphatic Hydrogen Bonding in Piperidinium Based Ionic Liquids: Experimental, Topological and Molecular Dynamics Studies. Journal of Molecular Liquids 2023, 121354. [Impact Factor: 5.3]

P.K. Sada, A. Bar, A.K. Jassal, P. Kumar, S. Srikrishna, A.K. Singh, Sumit Kumar*, L. Singh, A. Rai, A Novel Rhodamine Probe Acting as Chemosensor for Selective Recognition of Cu2+ and Hg2+ Ions: An Experimental and First Principle Studies, J. Fluoresc., 2023. [Impact Factor: 2.6] 

V. Kumar, R. Kumar, N. Kumar, S. Kumar*, Solvation Dynamics of Oxadiazoles as Potential Candidate for Drug Preparation, Asian J. Chem., 35, 2023. 

G. Katoch, Himanshi, R. Jasrotia, A. Verma, R. Verma, S. K., T.Ahmad, M. Fazil, J. Ahmed, S.K. Godara, P. K. Maji, Sumit Kumar, G. Kumar, Sol-gel auto-combustion developed Nd and Dy co-doped Mg nanoferrites for photocatalytic water treatment, electrocatalytic water splitting and biological applications, Journal of Water Process Engineering, 2023. [Impact Factor: 6.3]

A. Kumar$, Sumit Kumar$, A. K. Pathak, R.N. Rai, Youngil Lee, Soo Young Kim, Quyet Van Le, L. Singh, Recent Progress in Nanocomposite-oriented Triboelectric and Piezoelectric Energy Generators: An Overview, Nano-Structures & Nano-Objects 2023, 36, 101046.  [Cite Score: 9.2]

Sumit Kumar, S.Kumar, R.N. Rai, Y.Lee, T.H.C. Nguyen, S.Y. Kim, Q. Van Le, L. Singh, Recent development in two-dimensional material-based advanced photoanodes for high-performance dye-sensitized solar cells. Solar Energy 2023, 249, 606 [Impact Factor: 7.6]

Sumit Kumar, Curcumin as a potential multiple-target inhibitor against SARS-CoV-2 Infection: A detailed interaction study using quantum chemical calculations. Journal of the Serbian Chemical Society 2022, 88. [Impact Factor: 1.2] 

Sumit Kumar, Hongyan Jiang, Michael Schwarzer, Alexander Kandratsenka, Dirk Schwarzer and A. M. Wodtke, Vibrational relaxation lifetime of a physisorbed molecule at a metal surface. Physics Review Letter 2019, 123, 156101.  Link [Impact Factor: 10, Citation: 2]

Pranav R. Shirhatti, Igor Rahinov, Kai Golibrzuch, Jörn Werdecker, Jan Geweke, Jan Altschäffel, Sumit Kumar, Daniel J. Auerbach, Christof Bartels & Alec M. Wodtke*, Observation of the adsorption and desorption of vibrationally excited molecules on a metal surface, Nature Chemistry 2018, 10, 592–598. Link [Impact Factor: 26, Citation: 21]

Sumit Kumar, Santosh K. Singh, Jamuna K. Vaishnav, J. Grant Hill* and Aloke Das*, Interplay among electrostatic, dispersion and steric interactions: Spectroscopy and quantum chemical calculations of π-hydrogen bonded complexes, ChemPhysChem 2017, 18, 828-838. Link [Impact Factor: 3,  Citation: 1]

Sumit Kumar, Santosh K. Singh, Camilla Calabrese, Assimo Maris, Sonia Melandri* and Aloke Das*, Structure of saligenin: Microwave, UV and IR spectroscopy studies in a supersonic jet combined with quantum chemistry calculations, Phys. Chem. Chem. Phys. 2014, 16, 17163. Link [Impact Factor: 4.13, Citation: 10]

S. K. Singh, Sumit Kumar and Aloke Das*, Competition between n→π* and conventional hydrogen bonding (N-H…N) interactions: an ab initio study of the complexes of 7-azaindole and fluoro substituted pyridines, Phys. Chem. Chem. Phys. 2014, 16, 8819. (Appeared as a front inside cover page) Link  [Impact Factor: 4.13, Citation: 35]

Sumit Kumar and Aloke Das*, Observation of exclusively π-stacked heterodimer of indole and hexafluorobenzene in the gas phase, J. Chem. Phys. 2013, 139, 104311. Link  [Impact Factor: 3, Citation: 21]

Sumit Kumar, Ankita Mukherjee and Aloke Das*, Structure of indole···imidazole Heterodimer in a supersonic jet: A gas phase study on the interaction between the aromatic side chains of tryptophan and histidine residues in proteins, J. Phys. Chem. A 2012, 116, 11573. Link  [Impact Factor: 3, Citation: 17]

Sumit Kumar and Aloke Das*, Effect of acceptor heteroatoms on π-hydrogen bonding interactions: A study of indole...thiophene heterodimer in a supersonic jet, J. Chem. Phys. 2012, 137, 094309. Link [Impact Factor: 3, Citation: 16]

Sumit Kumar and Aloke Das*, Mimicking trimeric interactions in the aromatic side chains of the proteins: A gas phase study of indole...(pyrrole)2 heterotrimer, J. Chem. Phys. 2012, 136, 174302. (Selected for “Virtual Journal of Biological Physics Research 2012, 23, Section: Protein Conformational Dynamics/Folding”) Link [Impact Factor: 3, Citation: 15]

Sumit Kumar, Vedant Pande, and Aloke Das*, π-hydrogen bonding wins over conventional hydrogen bonding interaction: A jet-cooled study of indole...furan heterodimer, J. Phys. Chem. A 2012, 116, 1368. (Selected for “top-cited and/or TOP-accessed articles from India” from American chemical society as article published “ J. Phys. Chem. A 121, 26, 4843”) Link [Impact Factor: 3, Citation: 40]

Sumit Kumar, Indu Kaul, Partha Biswas and Aloke Das*, Structure of 7-azaindole...2-fluoropyridine dimer in a supersonic jet: Competition between N-H...N and N-H...F interactions, J. Phys. Chem. A 2011, 115, 10299. Link [Impact Factor: 3, Citation: 17]

Sumit Kumar, Partha Biswas, Indu Kaul and Aloke Das*, Competition between hydrogen bonding and dispersion interactions in indole-pyridine dimer and (indole)2...pyridine trimer studied in a supersonic jet, J. Phys. Chem. A 2011, 115, 7461. Link [Impact Factor: 3, Citation: 32]

Oral presentation in 2nd German-Chinese Young Scientist Symposium on Structures and Dynamics at Surfaces on " Time resolved studies of vibrational relaxation dynamics of small physisorbed molecules on noble metal surfaces" during May 28- June 1, 2017 held at Max-Planck institute of Biophysical Chemistry, Gottingen, Germany.  

Summer school on interfaces and energy organized by EPFL center for molecular nanoscience and technology and Max-Planck institute of Biophysical Chemistry, Gottingen during September 04-09, 2016.

Poster presentation in Conference Retreat on the Dynamics at Surfaces Meeting on " Vibrational lifetime of small diatomic molecules physisorbed on noble metals: A new experimental setup" during May 18-21, 2016 held at Schloss Ringberg (Ringberg Castle), Germany.

Oral presentation in Conference Retreat on the Dynamics at Surfaces Meeting on "Direct measurement of vibrational lifetime of CO on Au(111)" during May 20-23, 2015 held at Schloss Ringberg (Ringberg Castle), Germany.  

International Bunsen Discussion Meeting during Nov 01-04, 2015 at Max-Planck Institute of Biophysical Chemistry, Gottingen, Germany.

Oral Presentation in International Seminar on Green Chemistry: Synthesis, Processing & Devices on April 6th  & 7th, 2018 organized by Dept. of Chemistry, VKS University, Ara. 

Oral presentation in One-day Workshop on Capacity Building of Teachers Researchers/ Students through Research Projects organized on 31st March 2018 by Magadh University in Radha Kishnan Shabhagar, DDE Building, M.U. 

Poster presentation in 11th Discussion Meeting on Spectroscopy and Dynamics of Molecules and Clusters (SDMC) on "Effect of methyl substitution in the complexes of indole with methylated benzenes: Interplay among electrostatic, dispersion interactions and steric repulsion" organized during 20-23 February 2014 in Puri, Orissa at the Hans Coco Palms.

Poster presented in Humboldt Kolleg meeting on Surface Science & Engineered Surfaces on "Observation of exclusively π-stacked heterodimer of indole and hexafluorobenzene in the gas phase" during Feb. 14-16, 2014 held at Lavasa Valley, Pune.

Poster Presentation in Trombay Symposium on Radiation & Photochemistry (TSRP - 2014) on "Observation of exclusively π-stacked heterodimer of indole and hexafluorobenzene in the gas phase." during January 06-09, 2014 at Bhabha Atomic Research Centre (BARC), Mumbai.

Poster Presentation in 10th meeting of Spectroscopy and Dynamics of Molecules and Clusters (SDMC) on “Tailor Made Synthesis of T-shaped or π-Stacked Dimer in the Gas Phase: Concept for Efficient Drug Design and Material Synthesis” organized in Chunda Palace, Udaipur, Rajasthan during February 21-24, 2013.

Oral Presentation in IISER Pune-Glasgow University symposium on Structure and Dynamics on “Mimicking trimeric interactions in the aromatic side chains of proteins: A gas phase study of indole...(pyrrole)2 heterotrimer” organized by IISER Pune during December 10-12, 2012.

Poster Presentation in Mini-Symposium on Spectroscopy and Dynamics in Chemistry on “Mimicking trimeric interactions in the aromatic side chains of the proteins: A gas phase study of indole...(pyrrole)2 heterotrimer” organized by IISER Pune on 20th April, 2012.

Poster Presentation in 9th meeting of Spectroscopy and Dynamics of Molecules and Clusters on “Direct evidence for the cyclic asymmetric structure of indole...(pyrrole)2 trimer in a supersonic jet” organized in Eagleton Golf Resort, Bangalore on February 17-19, 2012.

Poster Presentation in Zonal meeting of Chemical Research Society of India on “Competition between hydrogen-bonding and dispersion interactions in indole…pyridine dimer and (indole)2…pyridine trimer studied in a supersonic jet.” organized by National Chemical Laboratory, Pune during May 13-14, 2011.

Poster Presentation in 8th meeting of Spectroscopy and Dynamics of Molecules and Clusters (SDMC) on “Conformational studies of mixed dimer of 7-azaindole and 2-fluropyridine in a supersonic jet.” organized in Corbett river view retreat, Nanital, Uttarakhand during Feb 18-20, 2011.

Poster Presentation in RSC West India Ph.D. Students Symposium on “Conformational studies of mixed dimer of indole and pyridine in supersonic jet using laser based spectroscopic techniques.” organized by University of Goa, Goa during September 03-04, 2010.