मालवीय राष्ट्रीय प्रौद्योगिकी संस्थान जयपुर (राष्ट्रीय महत्व का संस्थान)
Malaviya National Institute of Technology Jaipur (An Institute of National Importance)
Department of Chemistry
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73

Journal Publications

4

Research Projects

5

PhD Research Supervised

Qualifications
  • Ph.D.(Theoretical Chemistry) from IIT Kanpur(2012)
    M.Sc.(Chemistry) from IIT Kanpur(2004)
    B.Sc.(Science) from P.P.N. Degree College (C.S.J.M University Kanpur)(2002)
Research Interests

Quantum Confinement, Chemical kinetics and Dynamics, Atmospheric Chemistry, Electronic Structure.

Brief Research Profile

Our group is mainly interested in the computational investigation of chemical reactions. We are interested in all aspects of Chemical Kinetics and dynamics. Current research in the lab aims at Modelling the Multi-reference Chemical Systems, Reactions on surfaces, Quantum Confinement, and Atmospheric Chemistry.

Professional Background
  • Associate Professor at MNIT JAIPUR [15 December 2023 - Present].
    Assistant Professor (8000 AGP) at MNIT JAIPUR [11 February 2019 - 14 December 2023].
    Assiatant Professor (7000 AGP) at MNIT Jaipur [29 May 2015 - 10 February 2019].
    Postdoctoral Fellow at Department of Chemical and Biological Physics, Weizmann Institute of Science, Israel [04 December 2012 - 24 May 2015].
    Project Assistant at Department of Chemistry, IIT Kanpur [01 February 2012 - 30 November 2012].

  • Chemical Dynamics and Surface Chemistry
  • Classical and Statistical Thermodynamics
  • Concepts in Chemical Kinetics and Dynamics
  • Mathematics For Chemistry
  • Physical Chemistry
  • Quantum Chemistry
  • Solid state chemistry

    2025
  • Vishva Jeet Anand, Philips Kumar Rai, and Pradeep Kumar , "Criegee + HONO reaction: a bimolecular sink of Criegee, and the missing non-photolytic source of OH" , Atmospheric Chemistry and Physics (Copernicus) Volume :25 / 1671316727 / 2025 DOI: https://doi.org/10.5194/acp-25-16713-2025
  • Priyanka Yadav and Pradeep Kumar, "Can carbene be used for a metal free reduction of carbon dioxide?" , Journal Of Chemical Science (Springer ) Volume :137 / 68 / 2025 DOI: https://doi.org/10.1007/s12039-025-02378-7
  • Philips Kumar Rai and Pradeep Kumar, "HO2 radical, a crucial sink of furfural in the atmosphere" , Physical Chemistry Chemical Physics (RSC) Volume :27 / 16831-16841 / 2025 DOI: https://doi.org/10.1039/D5CP01593F
  • Philips Kumar Rai, Akash Popat Gutal and Pradeep Kumar, "The puzzle of high lifetime and low stabilization of HO 3: Rationalization and Prediction" , Physical Chemistry Chemical Physics (RSC) Volume :27 / / 2025 DOI: https://doi.org/10.1039/D5CP02134K
  • Philips Kumar Rai and Pradeep Kumar, "Effect of Microsolvation on Nonstatistical Behavior of HO3" , ChemPhysChem (Wiley) Volume :26 / 202500296 / 2025 DOI: https://doi.org/10.1002/cphc.202500296
  • Vishva Jeet Anand and Pradeep Kumar, "How an External Electric Field Makes Nitrous Oxide (N2O) a Potent Oxidizing Agent" , ChemPlusChem (Wiley) Volume :90 / 202500029 / 2025 DOI: https://doi.org/10.1002/cplu.202500029
  • Philips Kumar Rai , Amit Kumar and Pradeep Kumar, "Spontaneous Deprotonation of HO2 at AirWater Interface" , The Journal Of Physical Chemistry A (ACS) Volume :129 / 2912 / 2025 DOI: https://doi.org/10.1021/acs.jpca.4c08194
  • Philips Kumar Rai and Pradeep Kuma, "Influence of Water on the NO3 + HO2 Reaction" , The Journal Of Physical Chemistry A (ACS) Volume :129 / 20672076 / 2025 DOI: https://doi.org/10.1021/acs.jpca.4c08696
  • Vishva Jeet Anand , Vivek Kumar , Amit Kumar and Pradeep Kumar, "Water as a catalyst in the reaction of nitrous acid (HONO) and Criegee intermediate (CH2OO)" , Phys. Chem. Chem. Phys. (Royal Scoiety of Chemistry) Volume :27 / 3102-3114 / 2025 DOI: https://doi.org/10.1039/D4CP04117H
    • 2024
  • Philips Kumar Rai and Pradeep Kumar, "Mechanistic Inside into the Gas-Phase NO3+HO2 Reaction" , The Journal of Physical Chemistry A (ACS) Volume :128(37) / 79077913 / 2024 DOI: https://doi.org/10.1021/acs.jpca.4c04306
  • Amit Kumar and Pradeep Kumar, "Dissociation of H 2 O 2 on water surfaces (ice and water droplets)" , Phys. Chem. Chem. Phys. (RSC) Volume :26 / 11331-11339 / 2024 DOI: 10.1039/D3CP04107G
  • Amit Kumar and Pradeep Kumar, "How the two-center three-electron hemibond affect the inversion barrier of NH3 in X-NH3 complex (X 5 F, Cl and Br)" , Journal of Chemical Science (Springer ) Volume :136 / 48 / 2024 DOI: https://doi.org/10.1007/s12039-024-02270-w
  • Amit Kumar, Vishva Jeet Anand, Pradeep Kumar, "Nitrous Acid (HONO) Dissociation on the Water and Ice Surface: An Ab Initio Molecular Dynamics Study" , The Journal of Physical Chemistry A (ACS) Volume :128 / 48674875 / 2024 DOI: https://doi.org/10.1021/acs.jpca.4c02815
  • Pradeep Kumar, "Max Born and Canonical Commutation Relation" , Resonance (Springer Nature) Volume :29(8) / 1053-1063 / 2024 DOI: https://www.ias.ac.in/article/fulltext/reso/029/08/1053-1063
  • Aditya Barman, Amit Kumar and Pradeep Kumar, "Stereodynamic origin of mode selectivity in the NH3+F---> NH2+HF reaction" , Journal Of Chemical science (Springer Nature) Volume :136 / 64 / 2024 DOI: https://doi.org/10.1007/s12039-024-02306-1
  • Philips Kumar Rai, Amit Kumar and Pradeep Kumar, "HO2 as a potential reactant for the bimolecular reaction of tert-butoxy radicals in the atmosphere" , Phys. Chem. Chem. Phys. (RSC) Volume :26 / 22395 / 2024 DOI: https://doi.org/10.1039/D4CP02800G
  • Vishva Jeet Anand and Pradeep Kumar, "Bimolecular reaction of nitrous oxide (N2O) with hydroperoxy radical (HO ): A computational study" , Computational and Theoretical Chemistry (Elsevier) Volume :1241 / 114880 / 2024 DOI: https://doi.org/10.1016/j.comptc.2024.114880
  • Philips Kumar Rai and Pradeep Kumar, "Role of non statistical effects in deciding the fate of HO3 in the atmosphere" , Phys. Chem. Chem. Phys. (RSC) Volume :26 / 24785 / 2024 DOI: https://doi.org/10.1039/D4CP02958E
    • 2023
  • P.K. Rai and Pradeep Kumar, "HO2 +O3 OH+2O2 reaction: A potential source of vibrationally hot OH radicals in the atmosphere" , International Journal of Chemical Kinetics (Wiley) Volume :55 / 619-628 / 2023 DOI: https://doi.org/10.1002/kin.21671
  • Priyanka Yadav, Philips Kumar Rai, Pradeep Kumar , "How an electric field makes endohedral fullerene an improved catalyst for hydrogen evolution reaction" , Computational and Theoretical Chemistry (Elsevier) Volume :1221 / 114026 / 2023 DOI: https://doi.org/10.1016/j.comptc.2023.114026
  • Philips Kumar Rai and Pradeep Kumar, "Accurate determination of reaction energetics and kinetics of the HO 2 + O3 - OH+ 2O2 reaction" , Phys. Chem. Chem. Phys. (RSC) Volume :25 / 8153 / 2023 DOI: https://doi.org/10.1039/D3CP00135K
  • Amit Kumar and Pradeep Kumar, "Effect of (H2O)n (n = 1 and 2) on HOCl + Cl reaction" , Phys. Chem. Chem. Phys. (RSC) Volume :25 / 8948-8960 / 2023 DOI: https://doi.org/10.1039/D2CP04044A
  • Priyanka Yadav and Pradeep Kumar, "External electric field as a catalyst for ammonia formation via reaction of N and N-heterocyclic carbene" , Journal of Chemical Sciences (Springer ) Volume :135 / 43 / 2023 DOI: https://doi.org/10.1007/s12039-023-02162-5
  • Vishva Jeet Anand and Pradeep Kumar, "Mechanistic insight into the N 2 O + O( 1 D, 3 P) reaction: role of post-CCSD(T) corrections and non-adiabatic effects" , Phys. Chem. Chem. Phys. (RSC) Volume :25 / 33119 / 2023 DOI: https://doi.org/10.1039/D3CP03830K
  • Priyanka Yadav and Pradeep Kumar, "External electric field, a potential catalyst for CN cross-coupling reaction" , Phys. Chem. Chem. Phys. (RSC) Volume :25 / 32807 / 2023 DOI: https://doi.org/10.1039/D3CP04723G
  • Amit Kumar and Pradeep Kumar, "Can Ozone Dissociate at the Surface of Water (Water Droplet and Ice) without Light?" , Journal of Physical Chemistry A (ACS) Volume :127 / 1001610025 / 2023 DOI: https://doi.org/10.1021/acs.jpca.3c02854
    • 2022
  • Amit Kumar, Subhasish Mallick and Pradeep Kumar, "Nitrous acid (HONO) as a sink of the simplest Criegee intermediate in the atmosphere†" , Phys. Chem. Chem. Phys. (RSC) Volume :24 / 7458-7465 / 2022 DOI: https://doi.org/10.1039/D1CP03605J
  • Philips Kumar Rai, Saptarshi Sarkar, Biman Bandyopadhyay and Pradeep Kumar, "Oxidation of HOSO  by O 2 ( 3 R g  ): a key reaction deciding the fate of HOSO  in the atmosphere" , Phys. Chem. Chem. Phys. (RSC) Volume :24 / 16274 / 2022 DOI: https://doi.org/10.1039/D2CP00001F
  • Vishva Jeet Anand, AmitKumar and PradeepKumar, "Can N2O act as a catalyst in the Atmosphere? A case study for the oxidation of CO by Criegee intermediate (CH2OO)" , Computational and Theoretical Chemistry (Elsevier) Volume :1215 / 113829 / 2022 DOI: https://doi.org/10.1016/j.comptc.2022.113829
  • Amit Kumar and Pradeep Kumar, "OH + HCl Reaction on the Surface of Ice: An Ab Initio Molecular Dynamics Study" , J. Phys. Chem A (ACS) Volume :126 / 1504-1510 / 2022 DOI: https://doi.org/10.1021/acs.jpca.1c10837
  • Amit Kumar and Pradeep Kumar, "Gas phase acidity of water clusters" , Phys. Chem. Chem. Phys. (RSC) Volume :24 / 18236-1824 / 2022 DOI: https://doi.org/10.1039/D2CP01578A
  • Philips Kumar Rai and Pradeep Kumar , "Role of post-CCSD(T) corrections in predicting the energetics and kinetics of the OH +O 3 reaction " , Phys. Chem. Chem. Phys. (RSC) Volume :24 / 13026-1303 / 2022 DOI: https://doi.org/10.1039/D1CP05228D
  • Priyanka Yadav,a Philips Kumar Rai, Subhasish Mallick and Pradeep Kumar, "External electric field to control the DielsAlder reactions of endohedral fullerene" , Phys. Chem. Chem. Phys. (RSC) Volume :24 / 11131-1113 / 2022 DOI: https://doi.org/10.1039/D2CP01267G
    • 2021
  • Subhasish Mallick, Philips Kumar Rai and Pradeep Kumar, "Accurate estimation of singlet-triplet gap of strongly correlated systems by CCSD(T) method using improved orbitals" , Computational and Theoretical Chemistry (Elsevier) Volume :1202 / 113326 / 2021
  • Amit Kumar and Pradeep Kumar, "Can water molecules bind by the oxygen oxygen covalent bond? A confinement induced bonding" , Computational and Theoretical Chemistry (Elsevier) Volume :1206 / 113493 / 2021
  • Amit Kumar, Subhasish Mallick, and Pradeep Kumar , "Oxidation of HOSO˙ by Cl˙: a new source of SO2 in the atmosphere?" , Phys. Chem. Chem. Phys. (RSC) Volume :23 / 18707-1871 / 2021
  • Subhasish Mallick and Pradeep Kumar, "Effect of microsolvation on the mode specificity of the OH˙(H2O) + HCl reaction†" , Phys. Chem. Chem. Phys. (RSC) Volume :23 / 25246-2525 / 2021
  • Subhasish Mallick, Brijesh Kumar Mishra, Pradeep Kumar and N. Sathyamurthy, "Effect of confinement on ammonia inversion" , The European Physical Journal D (Springer ) Volume :75 / 113 / 2021
  • Subhasish mallick, Amit Kumar and Pradeep Kumar, "Oxidation of HOSO by NH2: A new path for the formation of an acid rain precursor" , Chemical Physics letters (Elsevier) Volume :773 / 138536 / 2021
  • Amit Kumar and Pradeep Kumar, "Formation of unexpected S–S covalent bonds in H 2 S dimers under confinement" , Physical Chemistry Chemical Physics (Royal Society of Chemistry) Volume :23 / 5963 / 2021
  • Amit Kumar and Pradeep Kumar, "The effect of ammonia and formic acid on the oxidation of CO via a simple Criegee intermediate" , Physical Chemistry Chemical Physics (Royal Society of Chemistry) Volume :23 / 5392-5406 / 2021
    • 2020
  • Subhasish Mallick, Pradeep Kumar, "The reaction of N2O with the Criegee intermediate: A theoretical study" , Computational and Theoretical Chemistry (Elsevier) Volume :1191 / 113023 / 2020
  • Subhasish Mallick, Amit Kumar, Pradeep Kumar, "Kinetic instability of sulfurous acid in the presence of ammonia and formic acid" , Physical Chemistry Chemical Physics (RSC) Volume :22 / 18646-1865 / 2020
  • Amit Kumar, Subhasish Mallick, Pradeep Kumar, "Effect of water on the oxidation of CO by a Criegee intermediate" , Physical Chemistry Chemical Physics (Royal Society of Chemistry) Volume :22 / 21257-2126 / 2020
  • A Koner, C Kumar, P Kumar, N Sathyamurthy, "Heat capacity of endohedral carbon nanotubes Rg@ CNT (Rg= He, Ne, Ar and Kr)" , Chemical Physics Letters (Elsevier) Volume :745 / 137251 / 2020
  • S Mallick, B Roy, P Kumar, "A comparison of DLPNO-CCSD (T) and CCSD (T) method for the determination of the energetics of hydrogen atom transfer reactions" , Computational and Theoretical Chemistry (Elsevier) Volume :1187 / 112934 / 2020
  • Subhasish Mallick, Pradeep Kumar, "Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4" , Chem. Phys. Lett. (Elsevier) Volume :749 / 137440 / 2020
  • S Mallick, P Kumar, "OH• + HCl Reaction at the Surface of a Water Droplet: An Ab Initio Molecular Dynamical Study" , The Journal of Physical Chemistry B (ACS) Volume :124 / 2465-2472 / 2020
  • A Kumar, P Kumar, "CO2 as an Auto-Catalyst for the Oxidation of CO by a Criegee Intermediate (CH2OO)" , Physical Chemistry Chemical Physics (RSC) Volume :22 / 6975-6983 / 2020
  • A Kumar, S Mallick, BK Mishra, P Kumar, "Effect of ammonia and formic acid on the CH 3 O˙+ O 2 reaction: a quantum chemical investigation" , Physical Chemistry Chemical Physics (Royal Society of Chemistry) Volume :22 / 2405-2413 / 2020
    • 2019
  • Subhasish Mallick and Pradeep Kumar, "Switching of the reaction enthalpy from exothermic to endothermic for decomposition of H2CO3 under confinement" , Phys. Chem. Chem. Phys. (RSC) Volume :21 / 20849 / 2019
  • R. Kumar and P. Kumar, "Effect of anharmonicity on energy relaxation of a dissipative quantum oscillator" , J. Chem. Sci. (IAS) Volume :131 / 23 / 2019
  • S. Mallick, A. Kumar and P. Kumar, "Revisiting the Reaction Energetics of CH3O + O2 ( 3Σ − ) Reaction: Crucial Role of Post-CCSD(T) Corrections" , Phys. Chem. Chem. Phys. (RSC) Volume :21 / 6559 / 2019
  • S. Mallick, A. Kumar, B. K. Mishra and P. Kumar, "Influence of Water on the CH3O + O2 −→ CH2O + HO2 Reaction" , Phys. Chem. Chem. Phys. (RSC) Volume :21 / 15734 / 2019
  • S. Sharma, R. Kumar, Pradeep Kumar, A. Jain and S. Saxena, "New insights into the predicament of DFT assisted optimized energy, stability and distortions of optimized topologies of some novel complexes of Zirconium (IV) and enhancement of antimicrobial potenti" , Applied Organo Mettalic Chemistry (WILLEY) Volume :11 / 5080 / 2019
  • Pradeep Kumar, "Young-tableaux: A Tetris-Brick Game for Getting Atomic Term Symbols" , Resonance (Springer ) Volume :24 / 1137-1149 / 2019
    • 2018
  • S Mallick, S Sarkar, B Bandyopadhyay, P Kumar, "Effect of ammonia-water complex on decomposition of carbonic acid in troposphere: A quantum chemical investigation" , Computational and Theoretical Chemistry 1132, 50-58 (Elsevier) Volume :1132 / 50-58 / 2018
  • S Sharma, P Kumar, A Jain, S Saxena, "Synergy Between DFT Calculations and Experimental Studies on the Optimized Structures and the Antibacterial Potential of Some Novel Tetra‐and Penta Coordinat.." , Applied Organometallic Chemistry (Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) Volume :32 / 4321 / 2018
  • P. Kumar, "Continuous group and electron-count rules in aromaticity" , Journal of Chemical Sciences 130 (2), 17 (Springer) Volume :130 / 17 / 2018
  • S Sarkar, S Mallick, P Kumar, B Bandyopadhyay, "Ammonolysis of ketene as a potential source of acetamide in the troposphere: a quantum chemical investigation" , Physical Chemistry Chemical Physics 20 (19), 13437-13447 (Royal Society of Chemistry) Volume :20 / 13437-1344 / 2018
  • S Mallick, S Sarkar, B Bandyopadhyay, P Kumar, "Effect of Ammonia and Formic Acid on the OH•+ HCl Reaction in the Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways" , The Journal of Physical Chemistry A (ACS) Volume :122 / 350-363 / 2018
  • S Mallick and P Kumar, "Impact of Post-CCSD(T) Corrections on Rea- ction Energetics and Rate Constants of OH + HCl Reaction" , The Journal of Physical Chemistry A (ACS) Volume :122 / 7151 / 2018
  • S . Mallick, S. Sarkar, B. Bandyopadhyay and P. Kumar, "Effect of Ammo- nia and Formic Acid on the OH + HCl Reaction in the Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways" , Physical Chemistry Chemical Physics (Royal Society of Chemistry) Volume :122 / 350 / 2018
    • 2017
  • P. Kumar, "Heisenberg’s invention of matrices" , Resonance 22 (4), 399-405 (Springer) Volume :22 / 399-405 / 2017
  • Biman Bandyopadhyay, Pradeep Kumar, Partha Biswas, "Ammonia Catalyzed Formation of Sulfuric Acid in Troposphere: The Curious Case of a Base Promoting Acid Rain" , The Journal of Physical Chemistry A (ACS) Volume :121 / 3101 / 2017
  • S. Sarkar, S. Mallick, Deepak, P. Kumar and B. Bandyopadhyay, "Isomerization of Methoxy Radical in Troposphere: Competition Between Acidic, Neutral and Basic Catalysts" , Physical Chemistry Chemical Physics ( RSC) Volume :18 / 27728 / 2017
    • 2016
  • Pradeep Kumar, P. Bishwas and B. Bandyopadhyay, "Isomerization of Methoxy Radical Revisited: Impact of Water Dimer" , Phys. Chem. Chem. Phys. (RSC) Volume :18 / 27728 / 2016
    • 2015
  • Pradeep Kumar, C. N. Ramachandran, B. K. Mishra and N. Sathyamurthy, "Interaction of noble gas dimers in the confines of carbon nanotubes" , Chem. Phys. Lett. (ELSEVEIR) Volume :618 / 42 / 2015
    • 2014
  • Pradeep Kumar, B. K. Mishra and N. Sathyamurthy, "A Density Functional Theoretic Studies of Host-Guest Interaction in Gas Hydrates" , Comput. Theor. Chem. (Elsevier Science Direct) Volume :1029 / 26 / 2014
  • Pradeep Kumar and E. Pollak, "Energy Relaxation of a dissipative quantum oscillator" , J. Chem. Phys. (AIP) Volume :141 / 234509 / 2014
    • 2013
  • Pradeep Kumar and N. Sathyamurthy, "An ab initio theoretical investigation of Ozone-Water complexes" , Chem. Phys. (Elsevier) Volume :415 / 214 / 2013
    • 2011
  • Pradeep Kumar and N. Sathyamurthy, "Theoretical Studies of Host-Guest In- teraction in Gas Hydrates" , J. Phys. Chem A (American Chemical Society) Volume :115 / 14261 / 2011
    • 2010
  • Pradeep Kumar and N. Sathyamurthy, "Potential energy curves for neutral and multiply charged carbon monoxide" , Pramana (IAS) Volume :74 / 49 / 2010

    Awarded
  • Amit Kumar on Can ice and water droplets contribute to the oxidising capacity of the troposphere? Year - 2024
  • Subhasish Mallick on Theoretical Investigation of the OH+HCl reaction: Atmospheric impact and dynamical implication Year - 2021
    • Ongoing
  • Philips Kumar Rai on Mechanisitic inside into odd hydrogen cycle in the depletion of the ozone layer Year - 2022
  • Vishva Jeet Anand on Computational modeling of Atmospheric impact and synthetic application of N2O Year - 2021
  • Priyanka on Modern Green catalysts for chemical transformations: A Computational study Year - 2020

    2024-2025
  • Raveena Jat on Excited-state relaxation pathways of push-pull Nitrostilbene in water solvent, employing both implicit and explicit solvation Year - 2024-2025 (Completed)
  • Himanshu on To Assess the Role of Ammonia and Formic acid as a Catalyst in a Reaction of HONO and Criegee Intermediate Year - 2024-2025 (Completed)
    • 2023-2024
  • Shuchi Shree Kukreti on Computational investigations On nitrile-ammonia hydrogen abstraction reaction CN + NH 3 -->HCN/HNC +NH 2 ? Year - 2023-2024 (Completed)
  • Burchiba Longchar on Isomerization of Tertiary Butoxy Radical Year - 2023-2024 (Completed)
    • 2022-2023
  • Aditya Barman on Origin of mode selectivity (Umbrella inversion mode) in the reaction NH3 + F = NH 2 + HF Year - 2022-2023 (Completed)
  • Malvika Bisht on Why water dimer and trimer are better catalysts than water monomer in hydrogen atom transfer reactions Year - 2022-2023 (Completed)
  • Vivek kumar on To Assess the Role of Water as a Catalyst in a Reaction of HONO and Criegee Intermediate Year - 2022-2023 (Completed)
  • ISHITA BANSAL on Theoretical investigation of gas phase reaction of HONO with HCl and O3 Year - 2022-2023 (Completed)
    • 2021-2022
  • Tara Ram on Reactions of fullerene Year - 2021-2022 (Completed)
  • Rajesh Kumar on The time-dependent density functional theory and PB model used to calculate the absorption wavelength of dyes (TD-DFT) Year - 2021-2022 (Completed)
    • 2020-2021
  • PRVEEN KUMAR BAIRWA on Effect of Acid, Basic , Neutral Calalyst on Atmospheric Reaction Year - 2020-2021 (Completed)
  • VIVEK KUMAR on Fractal Like Kinetics Of Adsorption Year - 2020-2021 (Completed)
    • 2019-2020
  • PIYUSH KUMAR MAHESHWARI on A Computational study of the oxidation of SO2 to SO3 by Stabilized Criegee intermediate Year - 2019-2020 (Completed)
  • Pratibha saini on CO2 as a Co-Catalyst For Decomposition Of Carbonic Acid Year - 2019-2020 (Completed)
    • 2018-2019
  • Vijay Kumar Ray on How accurate is DLPNO-CCSD(T) method against CCSD(T) for predicting reaction energetics of hydrogen atom transfer reaction Year - 2018-2019 (Completed)
  • Bonasree Roy on Quantum chemical investigation of kinetics and energetics of NH2 + Hcl-----> NH3 + Cl Year - 2018-2019 (Completed)
    • 2017-2018
  • Jaidev Kaushik on Effect of water on the reaction of methanol and hydroxyl radical- A computational study Year - 2017-2018 (Completed)
  • Ajay Kumar on Importance of post-CCSD(T) calculations in estimating the accurate reaction barrier Year - 2017-2018 (Completed)
    • 2016-2017
  • POOJA AGARWAL on CALCULATION OF TIME-DEPENDENT ABSORPTION SPECTRUM IN THE PRESENCE OF DISSIPATION Year - 2016-2017 (Completed)
  • Jyoti on AMMONIA-WATER COMPLEX AS AN EFFICIENT CATALYST FOR DECOMPOSITION OF CARBONIC ACID: A QUANTUM CHEMICAL INVESTIGATION Year - 2016-2017 (Completed)
    • 2015-2016
  • ANJANA KAMAL on DISCRETIZATION OF SHANNON ENTROPY BASED INDEX OF AROMATICITY Year - 2015-2016 (Completed)
  • PALLAVI KHANDELWAL on QUANTUM CHEMICAL INVESTIGATION OF COUMARIN BASED NAKED EYE ARTIFICIAL RECEPTOR FOR FLUORIDE ION DETECTION Year - 2015-2016 (Completed)
  • TINA JOSHI on TUNING THE OPTICAL PROPERTIES OF CARBON NANOTUBE THROUGH ALKENE CONFINEMENT: A QUANTUM CHEMICAL INVESTIGATION Year - 2015-2016 (Completed)

Title Total Outlay
(In Lacs)		 Year Funding Agency Role
Computational modelling of Heterogeneous and Multiphase Chemistry in the Atmosphere22.162024-2027SERB-DSTPI
The fate of nitrous oxide in the atmosphere A computational study35.982020-2023DST-SERBPI
Modeling the reaction energetics and kinetics of chemical reactions involving species having high multireference character33.852019-2022DST-SERBPI
Theoretical Investigation of the Effect of Environment Fluctuations on Vibrational Energy Relaxation of Complex Molecules.37.922016-2019DST-SERBPI

SNo. Type Title Event Place Schedule
1TalkThe puzzle of high lifetime and low stabilization of HO 3 : Rationalization and PredictionAdvances and Innovations in Chemical Sciences (AICS-2025)KolkataNov-2025
2TalkThe puzzle of high lifetime and low stabilization of HO 3 : Rationalization and PredictionStructure and Dynamics of Chemical Systems (SDCS)Puducherry, IndiaOct-2025
3TalkRole of non-statistical effects in deciding the fate of HO3 radical in the atmosphereSpectroscopy and Dynamics of Molecules and Clusters (SDMC 2025)IIT RoorkeeFeb-2025
4TalkImpact of Water on Lifetime of HO3 radical in the Atmosphere: Role of Non-Statistical EffectsPhysics and Chemistry of Atomic, Molecular and Condensed Matter Systems (PCAMC-2024)IISER KolkataDec-2024
5Talk HO2 and O3 reaction, A potential source of vibrationally hot OH radicals in the atmosphereRecent Advances in Materials Science and Computational Techniques (RAMSACT-2024)Manipal University JaipurApr-2024
6TalkHO2 and O3 reaction, A potential source of vibrationally hot OH radicals in the atmosphere.SDMC-2024Kaziranga, AssamMar-2024
7TalkOxidation of HOSO by O2 : A key reaction deciding the fate of HOSO in the atmosphereTheoretical Chemistry Meeting: Structure and Dynamics (TCMSD-2022)IACS KolkataMay-2022
8TalkPerformance of local correlation method for multireference systemsSDMC-2021onlineJun-2021
9TalkThe Role of Post-CCSD(T) Corrections in the Strongly Correlated CH3O• + O2 SystemInternational Conference on the theme "Structure and Dynamics of Molecular and Condensed Matter SystemsPuriFeb-2020
10TalkRevisiting the reaction energetics of the CH 3 O˙+ O 2 (3 Σ−) reaction: the crucial role of post-CCSD (T) correctionsTheoretical Chemistry SymposiumBITS PilaniFeb-2019
11TalkEffect of Environment Fluctuations on Vibrational Energy Relaxation of Complex Molecules.North West Meeting on Spectroscopy, Structure, and Dynamics (SSD 2017).BITS PilaniMar-2017