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 …

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 …

We report in this work the absolute solvation enthalpies and the absolute solvation free
energies of the proton in methanol at temperatures ranging from 20 to 340 K and an …

In this study, we have investigated the potential energy of surfaces of the various glycine
tautomers, also the interaction between Cu 2+ cation with these glycine tautomers in both …

Structural, thermodynamic, and vibrational characteristics of water clusters up to six water
molecules incorporating a single sodium ion [Na+ (H2O) n (n= 1–6)] are calculated using a …

The hydrogen bond network of ethanol clusters is among the most complex hydrogen bond
networks of molecular clusters. One of the reasons of its complexity arises from the number …

In this work, we reported structures and relative stabilities of the neutral ammonia eicosamer
at the APFD/6-31++ g (d, p) level of theory. Furthermore, we have examined the temperature …

We investigated in this work the structures and relative population of large sized protonated
ammonia clusters, H+(NH 3) n⁠, n= 18, 20, 25, 30. To this end, we generated initial …

Understanding the proton transfer processes in acetonitrile is subjected to the knowledge of
the structures of protonated acetonitrile clusters, H+ (MeCN) n. Despite their importance …

Dimethylsulfoxide (DMSO) is one of the most used solvents in industries and in Chemistry.
Understanding the dynamics of the solvent is subjected to the understanding of interactions …