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

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

The many-body expansion is a fragment-based approach to large-scale quantum chemistry
that partitions a single monolithic calculation into manageable subsystems. This technique is …

Understanding the behaviour of liquid ammonia is subjected to understanding the hydrogen
bond networks in ammonia clusters as well as their interactions. In comparison to water …

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) …

Molecular dynamics (MD) simulations employing classical force fields (FFs) have been
widely used to model molecular systems. The important ingredient of the current FFs, atomic …

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 …

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 …