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List of Publications from Faculty Members of Chemistry Department, Ashoka University


  1. Role of molecular modelling in the development of metal-organic framework for gas adsorption applications.
    Reshma Jose, Garima Bangar, Sourav Pal and G Rajaraman (2023).
    Link: J. Chem. Sci. 135: 19 https://doi.org/10.1007/s12039-022-02130-5
  2. Monolayer Molybdenum Diborides containing Flat and Buckled Boride Layers as Anode Materials for Lithium-Ion Batteries.
    Gayatree Barik and Sourav Pal (2023).
    Link:Physical Chemistry Chemical Physics 25, 17667-17679
  3. A Theoretical Perspective to Decipher the Origin of High Hydrogen Storage Capacity in Mn(II) Metal-Organic Framework.
    Reshma Jose, Sourav Pal and R Gopalan (2023).
    Link:ChemPhysChem 24, e202200257
  4. Unravelling the origin of cooperative adsorption of carbon monoxide in Fe(II) Metal-Organic-Framework.
    Reshma Jose, Sourav Pal, G Rajaraman (2023).
    Chemcomm 59, 10315-10318 doi:10.1039/d3cc01185b
  5. Designing an Iron Based-Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation using Density Functional Theory.
    Amrita Gogoi, Mudit Dixit and Sourav Pal (2023).
    QSCP 2022 Proceedings Springer Nature (In Press)
  6. Structural, Electronic, and Mechanical Properties of Nitrogen Nanotubes: The Effect of Size and Strain.
    Gayatree Barik and Sourav Pal (2023).
    J.Phys Chem (Krishnan Raghavachari Festschrift)127, 21704–21712
  7. Machine Learning-Enabled Predictions of Condensed Fukui Functions and Designing of Metal Pincer Complexes for Catalytic Hydrogenation of CO2.
    Parmar, S.V.; Deshmukh, P.; Sankpal, R.; Watharkar, S. and Avasare, V.(2023).
    J. Phys. Chem. A 2023, 127, 40, 8338–8346. https://doi.org/10.1021/acs.jpca.3c04494
  8. Insights into the CO2 Capture Capacity of Covalent Organic Frameworks.
    Parmar, S. V.; Kumar, N.; Shewale, M. N. and Avasare, V. (2023).
    ChemPhysChem 2023, 24, e202200808. https://doi.org/10.1002/cphc.202200808
  9. Assessment of the Catalytic Performance of a Heterogeneous Fe2C Catalyst in the Formation of Multicarbon Products from Carbon Dioxide.
    Samolia, M. and Avasare, V.(2023).
    ACS Appl. Energy Mater. 2023, 6, 21, 10748–10760. https://doi.org/10.1021/acsaem.3c01283
  10. Enzyme immobilized conducting polymer-based biosensor for the electrochemical determination of the eco-toxic pollutant p-nonylphenol.
    Sandra Jose, Ditto Abraham Thadathil, Munmun Ghosh, Anitha Varghese*(2023).
    Electrochimica Acta, 2023, 460, 142591
  11. Comparing the reactivity of an oxoiron (iv) cation radical and its oxoiron (v) tautomer towards C–H bonds.
    Sandipan Jana, Santanu Pattanayak, Soumadip Das, Munmun Ghosh, Lucia Velasco, Dooshaye Moonshiram, Sayam Sen Gupta*(2023).
    Chem. Comm., 2023, 59 (19), 2755-2758
  12. A ratiometric fluorescent sensor based on dual-emissive carbon dot for the selective detection of Cd2+.
    AV Keerthana P, Avijit Kumar Das, Bharath M, Munmun Ghosh*, Anitha Varghese*(2023).
    J. Env. Chem. Eng. 2023, 11, 109325
  13. Exploring the multifarious role of ligand in electrocatalytic hydrogen evolution reaction pathways.
    Pankaj Kumar, Vyom Prakash Tyagi, Munmun Ghosh*(2023).
    Chemistry-A European Journal, 2023, 29, https://doi.org/10.1002/chem.202302195
  14. Dual Ion Specific Electrochemical Sensor Using Aminothiazole-Engineered Carbon Quantum Dots.
    Keerthana P, Ashley George, Bharath M, Munmun Ghosh*, Anitha Varghese*(2024).
    Chemical Engineering Journal. 2024, 480, 148018 https://doi.org/10.1016/j.cej.2023.148018
  15. A folded π-system with supramolecularly oriented dipoles: single-component piezoelectric relaxor with NLO activity.
    S. De, D. Asthana, T. Chinthakuntla, S. K. Keshri, R. K. Ghosh, G. Hundal, R. Kumar, S. Singh, R. Chatterjee, and P. Mukhopadhyay(2023).  Chem. Sci., 2023, 14, 2547-2552 (Link: PDF)
  16. Supramolecular Assembly-based Strategy towards Generation and Amplification of Photon Up-conversion and Circularly Polarised Luminescence.
    A. Sengupta, G. Roy, A. R. Likhar, D. Asthana(2023).   Nanoscale, 2023, 15, 18999-19015. (Link: PDF)
  17. Effect of charge and solvation shell on Non-radiative decay processes in s-Block cationic Metals ion water clusters.
    R. Kumar, A. Ghosh and N. Vaval(2023).  J. Chem. Phys. 2023, 159, 054304.
  18. ‘Mechanism of one photon two-site double ionization after resonant inner-valence excitation in Neon clusters’
    A. Hans , F. Trinter , P. Schmidt , S. Eckart, S. Grundmann, G. Hartmann, X. Holzapfel, C. Honisch, G. Kastirke, M. Kircher, N. Melzer, C. Ozga, C. Richter, J. Rist, M. Schöffler, D. Trabert, I. Vela-Perez, J. H. Viehmann, M. Weller, R. Dörner, U. Hergenhahn , A. Ehresmann, A. Knie , K. Gokhberg, A. Ghosh, and T. Jahnke(2023). Phys. Rev. Research 2023, 5, 013055.
  19. Enhancing diradical character of chichibabin’s hydrocarbon through fluoride substitution.
    G. Kundu, S. R. Das, R. Kumar, K. Vanka*, A. Ghosh*, S.S. Sen*(2023).
    Chempluschem, 2023, 88, e202300273.
  20. Full dynamical and ab initio investigation of electron transfer mediated decay mechanism Of He+ in the presence of heavier alkali dimers.  M. Rana and A. Ghosh*(2023).  J. Phys. Chem. A ,2023 (In press)


  1. Anchored ferrocene-based heterogeneous electrocatalyst for the synthesis of benzimidazoles.
    Ditto Abraham Thadathil, Bharath M, Anitha Varghese, Munmun Ghosh*. Electrochimica Acta, 18 October 2022, 141399.
    Link: doi.org/10.1016/j.electacta.2022.141399 
  2. Modelling Conformational Flexibility in a Spectrally Addressable Molecular Multi-Qubit Model System. C. J. Rogers, D. Asthana, A. Brookfield, A. Chiesa, G. A. Timco, D. Collison, L. S. Natrajan, S. Carretta, R. E. P. Winpenny, A. M. Bowen. Angew. Chemie. Int. Ed., 2022, (accepted article).
  3. Decorating Polymer Beads with 1014 Inorganic-organic [2]rotaxanes as Shown by Spin Counting.
    D. Asthana, D. Thomas, S. J. Lockyer, A. Brookfield, G. A. Timco, I. J. Vitorica-Yrezabal, G. F. S. Whitehead, E. J. L. McInnes, D. Collison, D. A. Leigh, R. E. P. Winpenny,
    Commun. Chem., 2022, 5, 73.
    Link: https://www.nature.com/articles/s42004-022-00689-1
  4. Acridine-Peptide Conjugated Nanofiber Assembly Triggers Stimuli-Free Immobilization of Crude Oil and Read-Out by Turn-On Emission.
    D. Asthana*, N. Patti, P. Mukhopadhyay. ChemNanoMat, 2022, e202200220.
    Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/cnma.202200220
  5. A Shuttle Catalysis: Elucidating a True Reaction Mechanism Involved in the Palladium Xantphos-Assisted Transposition of Aroyl Chloride and Aryl Iodide Functional Groups.
    P. Jain, N. Kumar, V. Avasare*. J. Org. Chem., 2022.
    Link: https://doi.org/10.1021/acs.joc.2c00193
  6. Decay processes in cationic alkali metals in microsolvated clusters: A complex absorbing Potential based equation-of-motion coupled cluster investigation.
    R. Kumar, A. Ghosh, N. Vaval. J. Chem. Theory Comput., 2022, 18, 807-816.
    Link: https://doi.org/10.1021/acs.jctc.1c01036
  7. Modelling Conformational Flexibility in a Spectrally Addressable Molecular Multi-Qubit Model System. C. J. Rogers, D. Asthana, A. Brookfield, A. Chiesa, G. A. Timco, D. Collison, L. S. Natrajan, S. Carretta, R. E. P. Winpenny, A. M. Bowen. Angew. Chemie. Int. Ed., 202261, e202207947 .(Link: PDF)


  1. Imprinting chirality in inorganic nanomaterials for optoelectronic and bio-applications: strategies, challenges, and opportunities
    P. C. Mondal*, D. Asthana*, R. K. Parashar, S. Jadhav. Mater. Adv., 2021, 2, 7620-7637.
    Link: https://pubs.rsc.org/en/content/articlehtml/2021/ma/d1ma00846c
  2. Interatomic coulombic decay in Neon-Helium cluster: a complex absorbing potential based Equation-of-motion coupled cluster investigation.
    A. Ghosh*, S. Pal, N.Vaval. Mol. Phys., 2021, 119, e1884300.
    Link: https://doi.org/10.1080/00268976.2021.1884300
  3. Unravelling the Effect of Aromatic Groups in Mn(I) NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study.
    S. V. Parmar, V. Avasare*, S. Pal*. Front. Chem., 2021, 9, 1–14.
    Link: https://doi.org/10.3389%2Ffchem.2021.778718
  4. A Signature of the neighbor’s quantum nuclear dynamics in the electron transfer mediated decay spectra.
    A. Ghosh, L. S. Cederbaum, K. Gokhberg. Chem. Sci., 2021, 12, 9379- 9385.
    Link: 10.1039/D1SC01478A
Study at Ashoka

Study at Ashoka