TCCG

Welcome to Theoretical & Computational Chemistry Laboratory

Department of Chemistry, University of Delhi, Delhi-110007

“In principle, it is possible to predict the structure and properties of molecules with unlimited accuracy merely from Schrödinger’s equation and the numbers and properties of the electrons and nuclei defining the molecule" -- Samuel Francis Boys

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University of Delhi

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Latest News!

Miss Rishika joins the Group as M.Sc. Project Student 2026-27 (1 year Program under Structure 2), September 1, 2026.
Miss Parshvi Jain joins the Group as M.Sc. Project Student 2026-27 (1 year Program under Structure 2), September 1, 2026.
Mr. Vishal Vishwakarma joins the Group as Research Intern, September 1, 2026.
Miss Niyati (NIT Trichy) Joins the Group as Summer Intern (May 2026)
Congratulations!!! Ayush Shivhare on your 10th and Mini Bharti Ahirwar on your 23rd Paper just Accepted in Journal of Computational Chemistry (May 25, 2026)
Congratulations!!! Ayush Shivhare on Successfully defending your Ph.D. Thesis (22.05.2026)
Congratulations!!! Mini Bharti Ahirwar on your 21st Paper just Published in Chemical Communications (May 20, 2026)
Congratulations!!! Bharti Dehariya on Successfully defending your Ph.D. Thesis (06.03.2026)
Congratulations!!! Ayush Shivhare on Successful Submission of your Ph.D. Thesis (13.01.2026)
Congratulations!!! Dr. Vijay Singh, Bharti Dehariya and Ayush Shivhare for clearing written exam of MPPSC Assistant Professor. Best Wishes for the Interview.
Dr. Milind Received his Life Membership of Chemical Reseach Society of India.
Dr. Milind Deshmukh Received a Faculty Recharge Programme Grant of Insitute of Eminence, Delhi University.
Truely Delighted to hear the News that 2025 Chemistry Nobel Prize is awarded to Professor Kitagawa, Robson and Yaghi, Happy to connect to my posdoctoral work on MOF published in JACS with Professor Kitagawa : https://doi.org/10.1021/ja400537f
Congratulations!!! Bharti Dehariya on Successful Submission of your Ph.D. Thesis (25.08.2025)
Congratulations!!! Ayush Shivhare on your 9th Paper just Accepted in Journal of Computational Chemistry (August 07, 2025)
Congratulations!!! Ayush Shivhare won the ACS JCTC Best Poster Award in the Frontiers and Advances in Chemistry: Theory and Synthesis (FACTS-2025),Conference to celebrate 70th birthday of Professor Sourav Pal's held at Ashoka University, August 1-3, 2025.
Congratulations!!! Bharti Dehariya on your 2nd first author (5th) Paper, Ayush Shivhare on your 8th and Mini Bharti Ahirwar on your 20th Paper just Accepted in the Journal of Computational Chemistry (July 15, 2025)
Congratulations!!! Ayush Shivhare on your 7th, Chandan Lenka on your 1st and Bharti Dehariya on your 4th Paper just Accepted in Physical Chemistry Chemical Physics (July 04, 2025)
Congratulations!!! Dr. Deepak Patkar on your selection for the Postdoctoral Research Fellow position at the Chinese Academy of Sciences, PRC-China
Congratulations!!! Ayush Shivhare won the Second Prize in Best Poster Award in the National Conference on Advancement at the Interface of Chemistry and Biology (AICB)-2025, held at Harisingh Gour Vishwavidyalaya, Sagar held during March 10-11, 2025
Dr. Milind M. Deshmukh Joined as Associate Professor in the Department of Chemistry, University of Delhi, Delhi (Jan. 30, 2025)
Congratulations!!! Ayush Shivhare on your successfully defending the Ph.D. Presubmission seminar (January 20, 2025)
Congratulations!!! Ayush Shivhare on your 6th and Bharti Dehariya on your 3rd Paper just Accepted in Physical Chemistry Chemical Physics (January 16, 2025)
Congratulations!!! Bharti Dehariya on your 1st first author (2nd) Paper, Ayush Shivhare on your 5th and Mini Bharti Ahirwar on your 19th Paper just Published in the Journal of Computational Chemistry (January 04, 2025)
Congratulations!!! Ayush on your promotion from JRF to SRF (December 04, 2024)
Congratulations!!! and Best wishes to Dr. Vijay Singh and Ayush Shivhare for being shortlisted for final interview of MPPSC Assistant Professor in Chemistry

Recent Publications!

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

https://doi.org/10.1002/jcc.70443

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

https://doi.org/10.1039/D6CC01179A

Ismail, T. M.; Shivhare, A.; Sajith, P. K.;* Deshmukh, M. M.*

Energetics of Tetrel, Pnicogen, and Hydrogen Bonds in Microhydrated Clusters of CO2 and N2O.

J. Comput. Chem. 2025, 46, e70214.

https://doi.org/10.1002/jcc.70214

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.

https://doi.org/10.1002/jcc.70190

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.

https://doi.org/10.1039/D5CP02070K

Deshmukh, M. M.; Gadre, S. R.

Samuel Francis Boys : A Torchbearer of Ab initio Quantum Chemistry

Resonance, 2025, 30, 621-634.

https://doi.org/10.1007/s12045-025-1792-3

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.

https://doi.org/10.1039/D4CP04741A

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.

https://doi.org/10.1002/jcc.70008

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.

https://doi.org/10.1039/D4CP03371J

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.

https://doi.org/10.1021/acs.joc.4c01635

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, 32, 21332-21336.
(Published as Communication)

https://doi.org/10.1039/D4CP02580F

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)

https://doi.org/10.1021/acs.jpca.4c01176

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.

https://doi.org/10.1039/D4NJ02163K

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)

https://doi.org/10.1002/jcc.27237