Appraisal of the Fragments-In-Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular Crystals

von Dehariya, Bharti
Veröffentlicht in: Journal of computational chemistry (2025)

Hydrogen bond energy estimation (H-BEE) in large molecular clusters A Python program for quantum chemical investigations

von Ahirwar, Mini Bharati
Veröffentlicht in: Journal of computational chemistry (2024)

Fragments-in-fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters

von Ahirwar, Mini Bharati
Veröffentlicht in: Journal of computational chemistry (2023)