The absolute solvation energies (free energy and enthalpy) of the proton in solution is of
great importance for biological and chemical processes in that solution. The absolute …

The direct method (HA (soln)⇌ A (soln)–+ H (soln)+) for calculating p K a of monoprotic acids
is as efficient as thermodynamic cycles. A selective adjustment of proton free energy in …

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 …

Acid–base properties of molecules in nonaqueous solvents are of critical importance for
almost all areas of chemistry. Despite this very high relevance, our knowledge is still mostly …

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 …

Most of biological and chemical processes occur in aqueous solution. To consider this
solvent effects, theoretical investigations including explicit water molecules forming clusters …

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 …

Structures and relative stabilities of neutral acetonitrile clusters up to decamer have been
investigated. We used the ABCluster code to thoroughly explore the potential energy …

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 …

Solvation free energy of the proton in solution is used to describe proton transfer processes
in that solution. In addition, the solvation free energy of the proton is involved in several …