mmdeshmukh

Dr. Milind M. Deshmukh

(Associate Professor)

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Dr. Milind M. Deshmukh is an Associate Professor in the Department of Chemistry, University of Delhi, Delhi. Prior to joining University of Delhi, he served as an Assistant Professor in the Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar, India. He received his Ph.D. from Savitribai Phule Pune University (formerly known as University of Pune), Pune, India, under the supervision of Professor Shridhar R. Gadre. Subsequently, he moved to Kyoto University, Kyoto, Japan to work as postdoctoral research fellow with Professor Shigeyoshi Sakaki in the group of Professor Susumu Kitagawa (Chemistry Nobel Laureate 2025) wherein he worked on “Gas absorption in metal-organic framework” and “Computational Catalysis.”

Dr. Deshmukh’s research interest is in the domain of Theoretical and Computational Chemistry focusing on: (i) Development of linear-scaling quantum chemical methods for the treatment of non-covalent interactions in molecules, complexes, molecular clusters, crystals, and large extended biomolecules. (ii) Mechanism of transition metal-catalysed small molecule activation, and organic transformation. (iii) Mechanism of metal-free organic transformation (iv) Organometallic chemistry of transition-metal complexes.

Dr. Deshmukh’s Group has been developing a software utility for an automated energetics of individual non-covalent interactions in molecules, clusters, large crystal structure and biomolecules; see: https://sites.google.com/view/mmd-group/software-development

He has successfully guided 5 research scholars for their Ph.D. Degree and published over 60 research articles in peer-reviewed international journals.

Dr. Deshmukh is a regular reviewer of many prestigious journals such as Nature Communs., J. Am. Chem. Soc., ACS Catalysis, J. Phys. Chem. Letters, J. Chem. Phys., J. Phys. Chem. A/B., Phys. Chem. Chem. Phys., J. Chem. Theory Comput. J. Comput. Chem., etc.

Recent Publications (Last 3 Years):

  1. Sihag, N.; Ahirwar, M. B.;Kumar, A.; Hafiz, S.; Deshmukh, M. M.;* Yadav, R. M.*Sodium Borohydride: Repurposing from Reducing Agent to Reductive Cyclization Reagent for N-(2-Iodoaryl)Acrylamides. Chem. Commun., 2026, 62 (46), 11669-11673. https://doi.org/10.1039/D6CC01179A
  2. Shivhare, A.; Ahirwar, M. B.; Khire, S. S.; Gadre, S. R.; Deshmukh, M. M.* Hydrogen Bond Energy Estimation in Large Molecular Clusters via the Method of Synergistic Cyclic Cooperativity: A Software Update H-BEE 2.0. J. Comput. Chem., 2026, 47 (17), e70443 https://doi.org/10.1002/jcc.70443
  3. Ismail, T. M.; Shivhare, A.;  Sajith, P. K.;* Deshmukh, M. M.* Energetics of Pnictogen , Tetrel ,and Hydrogen Bonds in Microhydrated Clusters of N2O and CO2. J. Comput. Chem.,  2025, 46 (23), e70214  https://doi.org/10.1002/jcc.70214
  4. Dehariya, B.; Shivhare, A.; Ahirwar, M. B.; Deshmukh, M. M.* Two-Step Hybrid Method for the Energetics of Individual Noncovalent Interactions in Molecular Crystals. J. Comput. Chem.,2025, 46 (20), e70190. https://doi.org/10.1002/jcc.70190
  5. Shivhare, A.; Lenka, C. K.; Dehariya, B.; Deshmukh, M. M.* Synergistic Cyclic Cooperativity Effects Govern the Strength of Chalcogen, Pnictogen and Tetrel Bonds in Microhydrated Clusters. Phys. Chem. Chem. Phys., 2025, 27 (30), 15960-15974 https://doi.org/10.1039/D5CP02070K
  6. Deshmukh, M. M*.; Gadre, S. R.* Samuel Francis Boys: A Torchbearer of Ab initio Quantum Chemistry. Resonance, 2025, 30 (5), 621-634 https://doi.org/10.1007/s12045-025-1792-3
  7. Shivhare, A.; Dehariya, B.; Gadre, S. R. Deshmukh, M. M.* Cyclic Cooperativity Determines the Individual Hydrogen Bond Strength in Molecular Clusters. Phys. Chem. Chem. Phys. 2025, 27 (7), 3661-362. https://doi.org/10.1039/D4CP04741A
  8. Dehariya, B.; Ahirwar, M. B.; Shivhare, A.; Deshmukh, M. M.* Appraisal of the Fragments-in-Fragments Method for the Estimation of Individual Noncovalent Interaction Energy in Molecular Crystals. J. Comput. Chem. 2025, 46 (1), e70008. https://doi.org/10.1002/jcc.70008
  9. Ramya, P. K., Shivhare, A.; Deshmukh, M. M.; Suresh, C. H.* From Loose to Tight: Unveiling Bond Stretch Isomerism in π-Complexes of Li, Na and K. Phys. Chem. Chem. Phys. 2024, 26 (42), 27054-27065. https://doi.org/10.1039/D4CP03371J
  10. Sugunan, A.; Ahirwar, M. B.; Suresh, C. H.; Deshmukh, M. M.;* Goreti, R.* Cooperative Noncovalent Interactions Controlling Amine-Catalyzed Aldol Reaction Pathways Catalyzed by Bifunctional Amino Quaternary Phosphonium Ion. J. Org. Chem. 2024, 89 (20), 14851–14863. https://doi.org/10.1021/acs.joc.4c01635
  11. Shivhare, A.; Dehariya, B.; Gadre, S. R.; Deshmukh, M. M.* On the Synergetic Effects of Cyclic Cooperativity in Water Clusters. Phys. Chem. Chem. Phys., 2024, 26 (32), 21332-21336. https://doi.org/10.1039/D4CP02580F
  12. Ahirwar, M. B.; Gadre, S. R.; Deshmukh, M. M.* Molecular Tailoring Approach for the Direct Estimation of Individual Non-covalent Interaction Energies in Molecular Systems. J. Phys. Chem. A 2024, 128 (30),6099-6115. https://doi.org/10.1021/acs.jpca.4c01176
  13. Ismail, T. M.; Patkar, D.; Sajith, P. K.;* Deshmukh, M. M.* Hydrogen Bond Strengths in Microhydrated Clusters of HNO and HONO: Energetic Insights via Molecular Tailoring Approach. New. J. Chem. 2024, 48 (25), 11591-11605. https://doi.org/10.1039/D4NJ02163K
  14. Ahirwar, M. B.; Khire, S. S.; Gadre, S. R.; Deshmukh, M. M.* Hydrogen Bond Energy Estimation (H-BEE) in Large Molecular Clusters: A Python Program for Quantum Chemical Investigations.  J. Comput. Chem., 2024, 45 (5), 274-283.  https://doi.org/10.1002/jcc.27237
  15. Ismail, T. M.; Patkar, D.; Sajith, P. K.; * Deshmukh, M. M.* Interplay between Hydrogen, Pnicogen and Chalcogen Bonding in X∙∙∙(H2O)n=1-5 (X = NO, NO+, and NO–) Complexes: Energetic Insights via Molecular Tailoring Approach. J. Phys. Chem. A, 2023, 127 (49), 10360-10374.  https://doi.org/10.1021/acs.jpca.3c04181
  16. Tripathi, S.; Kumar, M.; Shivhare, A.; Kant, R.; Deshmukh, M. M.;*  Srivastava , A. K.* Palladium(II)-Catalyzed Decarboxylative Difunctionalization of Alkynoic Acids to Access (E)-β-Sulfonylacrylamides and DFT Study. Organic Letters 2023,25 (36), 6638-6642. https://doi.org/10.1021/acs.orglett.3c02415