1.1 Objectives A major objective of theoretical and computational chemistry is the calculation
of the energy and properties of molecules, so that chemical reactivity and material properties …

A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

We present in this work a detailed study of all-atoms conformational dynamics and finite
temperature infrared (IR) spectra of the water octamer (H 2 O) 8 adsorbed on coronene (C …

Molecular hydration of carbonic acid (H2CO3) is investigated in terms of bonding patterns in
H2CO3···(H2O) n [n= 1–4] hydrogen-bonded clusters within ab initio quantum chemical and …

Car–Parrinello molecular dynamics simulations were applied to investigate phase-transition
behavior of (H 2 O) n few-body system for n= 1− 4 at BLYP-GGA level of density-functional …

An extensive study of structures and energetics for anionic pentamer and hexamer clusters
is performed employing high level ab initio quantum chemical methods, such as the density …

Structural elucidation, stability, properties and proton transfer processes of neutral and
zwitterionic Gly (H 2 O) 1-6 complexes are studied by ab initio calculations. Polarizable …

Superatom molecular orbitals (SAMOs) are atom-like molecular orbitals that have been
observed in the buckminsterfullerene C 60 molecule. We studied the ice-like water cluster (H …

In this paper, the ordinary tap water was changed into directly drinkable water successfully
through filtration equipment, which was made by Cocoanut Active Charcoal and Nano …

Superatom molecular orbitals (SAMOs) are atom-like molecular orbitals that have been
observed only in the buckminsterfullerene C60 molecule. We report for the first time the …