Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers. - Milind M. Deshmukh; Libero J. Bartolotti; Shridhar R. Gadre (J. Comput. Chem., 2011)

Two-step evaluation of binding energy and potential energy surface of van der Waals complexes. - Milind M. Deshmukh; Shigeyoshi Sakaki (J. Comput. Chem., 2012)

Theoretical prediction of Ni(I)-catalyst for hydrosilylation of pyridine and quinoline. - Vijay Singh; Shigeyoshi Sakaki; Milind M. Deshmukh (J. Comput. Chem., 2019)

Fragments-in-fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters. - Mini Bharati Ahirwar; Milind M. Deshmukh (J. Comput. Chem., 2023)

Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations. - Mini Bharati Ahirwar; Subodh Khire; Shridhar R. Gadre; Milind M. Deshmukh (J. Comput. Chem., 2024)

Appraisal of the Fragments-In-Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular Crystals. - Bharti Dehariya; Mini Bharati Ahirwar; Ayush Shivhare; Milind M. Deshmukh (J. Comput. Chem., 2025)