Ayush Shivhare

8PUBLICATIONS
9CO-AUTHORS
Statistical mechanics in chemistryChemical thermodynamics and energeticsTheoretical quantum chemistryBiomolecular modelling and designTheory and design of materials
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Publications (8)

|Jun 24, 2026
Hydrogen Bond Energy Estimation in Large Molecular Clusters via the Method of Synergistic Cyclic Cooperativity: A Software Update H-BEE 2.0.

|Aug 20, 2025
Energetics of Tetrel, Pnicogen, and Hydrogen Bonds in Microhydrated Clusters of CO2 and N2O.

Thufail M Ismail, Ayush Shivhare, Pookkottu K Sajith

|Jul 27, 2025
Two-Step Hybrid Method for the Energetics of Individual Noncovalent Interactions in Molecular Crystals.

Bharti Dehariya, Ayush Shivhare, Mini Bharati Ahirwar

|Jul 18, 2025
Synergistic cyclic cooperativity governs the strength of chalcogen, pnictogen and tetrel bonds in microhydrated clusters.

Ayush Shivhare, Chandan Kumar Lenka, Bharti Dehariya

|Jan 29, 2025
Cyclic cooperativity contributions determine the hydrogen bond strengths in molecular clusters.

Ayush Shivhare, Bharti Dehariya, Shridhar R Gadre

|Jan 04, 2025
Appraisal of the Fragments-In-Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular Crystals.

Bharti Dehariya, Mini Bharati Ahirwar, Ayush Shivhare

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Frequent Collaborators

8 joint publications

Milind M Deshmukh

5 joint publications

Bharti Dehariya

3 joint publications

Mini Bharati Ahirwar

2 joint publications

Shridhar R Gadre