Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …

The noncovalent interactions (NCIs) are omnipresent in chemistry, physics, and biology. The
study of such interactions offers insights into various physicochemical phenomena. Some …

Benchmark ab initio energies for BEGDB and WATER27 data sets have been re-examined
at the MP2 and CCSD (T) levels with both conventional and explicitly correlated (F12) …

Hydrogen bonds (HBs) play a crucial role in many physicochemical and biological
processes. Theoretical methods can reliably estimate the intermolecular HB energies …

Magnetized Water (MW) is a fascinating research subject for improving the properties of the
cementitious composite due to its physicochemical alterations in cluster size and surface …

We have revised the structures of neutral water clusters,(H2O) n= 2–30, with the affordable
M06-2X functional, presenting up to 25 isomers for each cluster size. Besides, relative …

No direct method for estimating the individual O–H··· O hydrogen bond (H-bond) energies in
water clusters (W n) exists in the literature. In this work, we propose such a direct method …

To study large molecular systems beyond the system size that the current state-of-the-art ab
initio electronic structure methods could handle, fragment-based quantum mechanical (QM) …

The potential energy surfaces (PESs) of the ethanol clusters become increasingly complex
as the cluster size increases. This is mainly due to the fact that there are up to three stable …

In this work, our recently proposed molecular tailoring approach (MTA)-based method is
employed for the evaluation of individual hydrogen-bond (HB) energies in linear (L) and …