63. Yadav, M.; Tank, D.; Borade, S. A.; Ahirwar, M. B.; Deshmukh, M. M.; Bajaj, K.; Panda, S. S.; Khungar, B.; Sakhuja R.*
Iridium-Catalyzed Pyridine-Directed C2-Sulfoamination of Tryptophan and its Late-Stage Peptide Exemplification
2026 (To be Submitted Shortly)
62. Singh, M.; Tiwari, K.; Shivhare, A.; Deshmukh, M. M.;* Tiwari, D. K.*
Rhenium-Catalyzed Site-Selective Inter- and Intramolecular C(sp²)–H Alkylation of Arenes Enabled by Maleimide as a Key Linker
2026 (To be Submitted Shortly)
61. Kahar, N.; Bhatt, G. J.; Pradhan, S.; Ahirwar, M. B.; Deshmukh, M. M.; Deota, P. T.*
Unexpected non-catalytic, contra-Thermodynamic Positional Olefin Isomerization under thermal condition in bitrindanylidine Framework.
J. Mol. Struct. 2026 (Submitted)
60. 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, e70443
59. 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, 11669-11673.
58. 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, e70214
57. 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, e70190
56. 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, 15960-15974
55. Deshmukh, M. M.; Gadre, S. R.
Samuel Francis Boys : A Torchbearer of Ab initio Quantum Chemistry
Resonance, 2025, 30, 621-634
54. Shivhare, A.; Dehariya, B.; Gadre, S. R.; Deshmukh, M. M.*
Cyclic Cooperativity Contributions Determine the Hydrogen Bond Strengths in Molecular Clusters
Phys. Chem. Chem. Phys. 2025, 27, 3661–3672
53. 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, e70008
52. 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, 27054-27065
51. 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, 14851-14863
50. 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, 21332-21336. (Published as Communications)
49. 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, 6099-6115. (Invited Perspective Article)
48. 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, 11591-11605
47. 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, 274-283 (Software Note)
46. 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, 10360-10374
https://doi.org/10.1021/acs.jpca.3c04181
45. Kalar , P.; Jain, K.; Agrawal, S.; Khan, S.; Vishwakarma, R.; Shivhare, A.; Deshmukh, M. M.*; Das, K.*
Green Synthesis of Electrophilic Alkenes Using Magnesium Catalyst in Aqueous Condition and Mechanistic Insights by Density Functional Theory.
J. Org. Chem. 2023, 88, 16829-16844
44. 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, 6638-6642
43. Ahirwar, M. B.; Deshmukh, M. M.*
Fragments-in-Fragments Method for Efficient and Reliable Estimates of Individual Hydrogen Bond Energies in Large Molecular Clusters.
J, Comput. Chem. 2023, 44, 1861-1874 .
42. Ahirwar, M. B.; Gadre, S. R.; Deshmukh, M. M.*
On the Short-range Nature of Cooperativity in Hydrogen-Bonded Large Molecular Clusters.
J. Phys. Chem. A 2023, 127, 4394-4406.
41. Ahirwar, M. B.; Deshmukh, M. M.*
Two-step ONIOM Method for the Accurate Estimation of Individual Hydrogen Bond Energy in Large Molecular Clusters.
J. Phys. Chem. A 2023, 127, 1219–1232.
40. Rastogi, S. K.; Singh, R.; Kumar, S.; Mishra, A. K.; Ahirwar, M. B.; Deshmukh, M. M.; Sinha, A. K.*; Kumar, R.*
One-pot C-C, C-N and C-S Bond Construction for Synthesis of 3-Sulfenylindoles Directly from Unactivated Anilines Involving Dual Palladium Catalysis and Mechanistic Insights by DFT.
Org. & Biomol.Chem., 2023, 21, 838-845.
39. Patkar, D.; Deshmukh, M. M.;* Chopra, D.*
Characterization of non-covalent contacts in mono- and di-halo substituted acetaldehydes: Probing the substitution effects of electron donating and withdrawing groups.
Phys. Chem. Chem. Phys. 2023, 25, 2946-2962.
38. Patkar, D.; Ahirwar, M. B.; Deshmukh, M. M.*
A Tug of War between the Self- and Cross-associating Hydrogen Bonds in Neutral Ammonia-Water Clusters: Energetic Insights by Molecular Tailoring Approach.
ChemPhysChem 2022, 23, e202200476.
37. Ahirwar, M. B.; Gurav, N. D.; Gadre, S. R.; Deshmukh, M. M.*
Hydration Shell Model for Expeditious and Reliable Individual Hydrogen Bond Energies in Large Water Clusters.
Phys. Chem. Chem. Phys. 2022, 24, 15462-15473.
36. Patkar, D.; Ahirwar M. B.; Deshmukh, M. M.*
Energetic Ordering of Hydrogen Bond Strengths in Methanol-Water Clusters: Insights via Molecular Tailoring Approach.
ChemPhysChem 2022, 23, e202200143.
35. Kumar, S.; Rastogi, S. K.; Singh, A. Ahirwar, M. B.; Deshmukh, M. M.; Sinha, A. K.*; Kumar, R.*
Friedel-Crafts-type Reaction of (Het)Arenes with Aldehydes/Ketones under Acid-Free Conditions using Neutral Ionic Liquid: A Convenient Routes to bis(Indolyl)methanes and Beyond.
Asian J. Org. Chem., 2022, 11 e202100749.
34. Ahluwalia, D.; Kumar, A.*; Warkar, S. G.; Deshmukh, M. M.*; Bag, A.
Uncovering the Geometrical Aspects of Intramolecular Hydrogen Bond in meta-benziporphodimethenes Through Molecular Tailoring Approach.
Comput. Theoret. Chem. 2022, 1209, 113631.
33. Patkar, D.; Ahirwar, M. B.; Shrivastava, S. P.; Deshmukh, M. M.*
Assessment of Hydrogen Bond Strengths and Cooperativity in Self- and Cross-Associating Cyclic (HF)m(H2O)n, (m + n) = 2 to 8 Clusters.
New J. Chem., 2022 , 46, 2368-2379.
32. Dey, K. K.* ; Deshmukh, M. M.*; Ghosh, M.*
A Description of the Local Structure and Dynamics of Ketoconazole Molecule by Solid-state NMR Measurements and DFT Calculations: Proposition for NMR Crystallography.
ChemistrySelect 2021, 6, 10208-10220.
31. Patkar, D.; Ahirwar, M. B.; Gadre, S. R.; Deshmukh, M. M.*
Unusually Large Hydrogen Bond Cooperativity in Hydrogen Fluoride Clusters, (HF)n, n=3-8 Revealed by Molecular Tailoring Approach.
J. Phys. Chem. A 2021 , 125, 8836-8845.
30. Ahirwar, M. B.; Patkar, D.; Yadav, I.; Deshmukh, M. M.*
Appraisal of Individual Hydrogen Bond Strengths and Cooperativity in Ammonia Clusters via Molecular Tailoring Approach.
Phys. Chem. Chem. Phys. 2021, 23, 17224-17231. [2021 PCCP HOT Articles]
29. Ahirwar, M. B.; Gurav, N. D.; Gadre, S. R.; Deshmukh, M. M.*
Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters.
J. Phys. Chem. A 2021, 125, 6131-6140.
28. Deshpande, M. S.*; Morajkar, S. M.; Ahirwar, M. B.; Deshmukh, M. M.; Srinivasan, B. R.
Synthesis, Structural, and DFT Studies of Mixed Ligand Copper(II) Malonates.
J. Chem. Sci. 2021, 133, 99.
27. Deshmukh, M. M.*; Gadre, S. R.*
Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy.
Molecules, 2021, 26, 2928. (Invited Feature Review Article)
26. Deshmukh, M. M.*; Gadre, S. R.*
Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy.
Book Chapter In : Intramolecular Hydrogen Bonding 2021, Chapter Pages 43-63
Editor. Dr. Mirosław Jabłoński. ISBN 978-3-0365-2518-1 (HBK) ISBN 978-3-0365-2519-8 (PDF)
https://mdpi-res.com/bookfiles/book/4650/Intramolecular_Hydrogen_Bonding_2021.pdf
25. Deshpande, M. S.*; Morajkar, S. M.; Srinivasan, B. R.; Ahirwar, M. B.; Deshmukh, M. M.*
Effect of the Electronic Structure on the Robustness of Ruthenium(II) Bis-phenanthroline Compounds for Photodissociation of Coligand: Synthesis, Structural Characterization, and Density Functional Study.
New J. Chem. 2021, 45, 5437-5451.
24. Ahirwar, M. B.; Gadre, S. R.; Deshmukh, M. M.*
Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters Wn, n=3 to 8.
J. Phys. Chem. A 2020, 124, 6699-6706.
23. Ahluwalia, D.; Kumar, A.*; Warkar, S. G.; Deshmukh, M. M.*
Effect of Substitutions on the Geometry and Intramolecular Hydrogen Bond Strength in meta-benziporphodimethes: A New Porphyrin Analogue.
J. Mol. Struct. 2020, 1220, 128773.
22. Singh, V.; Ibnusaud, I.; Gadre S. R.; Deshmukh, M. M. *
Fragmentation Method Reveals a Wide Spectrum of Intramolecular Hydrogen Bond Energies in Antioxidant Natural Products.
New J. Chem. 2020, 44, 5841-5849.
21. Singh, V.; Sakaki S.*; Deshmukh, M. M. *
Theoretical Prediction of Ni(I)-Catalyst for Hydrosilylation of Pyridine and Quinoline.
J. Comput. Chem. 2019, 40, 2119-2130.
20. Kumar, A.*; Hung, C. -H.; Rana, S.; Deshmukh, M. M.
Study on the Structure, Stability, and Tautomerisms of meta-Benziporphodimethene and N-Confused Isomers Containing g-Lactam Ring.
J. Mol. Struct. 2019, 1187, 138-150.
19. Singh, V.; Sakaki S.; Deshmukh, M. M. *
Ni(I)-Hydride Catalyst for Hydrosilylation of Carbon Dioxide and Dihydrogen Generation: Theoretical Prediction and Exploration of Full Catalytic Cycle.
Organometallics, 2018, 37, 1258–1270.
18. Singh, V.; Nakao,Y.; Sakaki S.; Deshmukh, M. M. *
Theoretical study of nickel catalyzed selective alkenylation of pyridine: Reaction mechanism and crucial roles of Lewis acid and ligands in determining the selectivity.
J. Org. Chem. 2017, 82, 289-301.
17. Deshmukh, M. M.*; Gadre, S. R.; Cocinero, E. J.
Stability of conformationally locked free fructose: theoretical and computational insights.
New J. Chem. 2015, 39, 9006-9018.
16. Siddiqui, N.; Singh V.; Deshmukh, M. M.*; Gurunath, R.*
Structures, stability and hydrogen bonding in inositol conformers.
Phys. Chem. Chem. Phys. 2015,17, 18514-18523.
15. Mishra, B. K.*; Deshmukh, M. M.; Ramanathan, V.*
C-H···π interactions and the nature of the donor carbon atom.
J. Org. Chem. 2014, 79, 8599-8606.
14. Deshmukh, M. M.*; Sakaki S.*
Generation of dihydrogen molecule and hydrosiliylation of carbon dioxide catalyzed by zinc hydride complex: theoretical understanding and prediction.
Inorg. Chem. 2014, 53, 8485−8493.
13. Deshmukh, M. M.; Ohba, M.; Kitagawa, S.; Sakaki S.*
Absorption of CO2 and CS2 into the Hofmann-type porous coordination polymer: electrostatic versus dispersion.
J. Am. Chem. Soc. 2013, 135, 4840-4849.
12. Khedkar, J. K.; Deshmukh, M. M.; Gejji, S. P.*; Gadre, S. R.
Intramolecular hydrogen bonding and cooperative interactions in calix[n]arenes (n=4,5).
J. Phys. Chem. A 2012, 116, 3739-3744.
11. Deshmukh, M. M.; Sakaki S.*
Two-step evaluation of potential energy surface and binding energy of van der Waalscomplexes.
J. Comput. Chem. 2012, 33, 617-628.
10. Deshmukh, M. M.; Sakaki S. *
Binding energy of gas molecule with two pyrazine molecules as organic linker in metal-organic framework: its theoretical evaluation and understanding of determining factors .
Theor.Chem. Acc. 2011, 130, 475-482.
09. Deshmukh, M. M.*; Bartolotti, L. J.; Gadre, S. R.
Intramolecular hydrogen bond energy and cooperative interactions in alpha-, beta-, and gamma-cyclodextrin conformers.
J. Comput. Chem. 2011, 32, 2996-3004.
08. Deshmukh, M. M.*; Gadre, S. R.
Estimation of N-H···O=C intramolecular hydrogen bond energy in polypeptides.
J. Phys. Chem. A 2009,113, 7927-7932.
07. Deshmukh, M. M.; Gadre, S. R.*; Tonner, R.; Frenking, G.*
Molecular electrostatic potential of divalent carbon(0) compounds.
Phys. Chem. Chem. Phys. 2008, 10, 2298-2301.
06. Deshmukh, M. M.; Bartolotti, L. J.; Gadre, S. R.*
Intramolecular hydrogen bonding and cooperative interactions in carbohydrates via the molecular tailoring approach.
J. Phys. Chem. A 2008, 112, 312-321.
05. Deshmukh, M. M.; Suresh, C. H.; Gadre, S. R.*
Intramolecular hydrogen bond energy in polyhydroxy systems: a critical comparison of molecular tailoring and isodesmic approaches.
J. Phys. Chem.A 2007, 111, 6472-6480.
04. Deshmukh, M. M.; Gadre, S. R.*; Bartolotti, L. J.
Estimation of intramolecular hydrogen bond energy via molecular tailoring approach.
J. Phys. Chem. A 2006, 110, 12519-12523.
03. Deshmukh, M. M.; Sastry, N. V.; Gadre, S. R. *
Molecular interpretation of water structuring and destructuring effects: hydration of alkanediols.
J. Chem. Phys. 2004, 121, 12402-12410.
02. Gadre, S. R.*; Deshmukh, M. M.; Kalagi, R. P.
Quantum chemical investigations on explicit molecular hydration.
Proceedings of Indian National Science Academy, 2004, 70A, 709-724.
01. Gadre, S. R.*; Deshmukh, M. M.; Chakraborty, T.
Electrostatics-guided ab initio studies on weakly bonded complexes of substituted naphthalenes.
Chem. Phys. Lett. 2004, 384, 350-356.