Molecular Tailoring Approach for the Direct Estimation of Individual Noncovalent Interaction Energies in Molecular Systems
MB Ahirwar, SR Gadre… - The Journal of Physical …, 2024 - ACS Publications
The noncovalent interactions (NCIs) are omnipresent in chemistry, physics, and biology. The
study of such interactions offers insights into various physicochemical phenomena. Some …
study of such interactions offers insights into various physicochemical phenomena. Some …
Hydrogen bond energy estimation (H‐BEE) in large molecular clusters: A Python program for quantum chemical investigations
A procedure, derived from the fragmentation‐based molecular tailoring approach (MTA), has
been proposed and extensively applied by Deshmukh and Gadre for directly estimating the …
been proposed and extensively applied by Deshmukh and Gadre for directly estimating the …