We show that the photoassociation of an atomic Bose-Einstein condensate to form condensed molecules is a chemical process which not only does not obey the Arrhenius rules for chemical reactions, but that it can also depend on the quantum statistics of the reactants. Comparing the predictions of a truncated Wigner representation for different initial quantum states, we find that, even when the q...

In this research at the first (RS)-1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-oland its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemica...

In this research at the first 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid  drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η)...

Ion molecules with general chemical formula as [Li(H2O)] (n=1,2,3), have been chosen as model species toinvestigate the chemical properties of hydrated lithium cations. The RHF(SCVS)/UGBS level of calculationhas been used for obtaining equilibrium geometries and Rho(r) functions (electron density distributions). By theaid of fundamental physical theorems implemented in Quantum Theory of Atoms i...

In this research, the physico-chemical water quality parameters and the effect of climate changes onwater quality is evaluated. During the observation period (5 months) physico-chemical parameterssuch as water temperature, turbidity, saturated oxygen, dissolved oxygen, pH, chlorophyll-a, salinity,conductivity, and concentration of total nitrogen (nutrient level) as main pollutant factor have be...

A mixed quantum-classical approach where the environment is treated classically and the reactive degrees of freedom are considered to be quantum mechanical can be used to describe many chemical reactions, such as proton and electron transfer processes. We present reactive flux correlation function expressions for the rate constants of nonadiabatic chemical reactions occurring in quantum-classic...

One of the oldest and most useful concepts in chemistry is that of the chemical bond. While the current understanding of a chemical bond has become relatively sophisticated, the original representation of a single bond between two atoms by a line and a double bond by two lines, dates from Odling (1860) and Kekule (1861). Although the theory of the chemical bond has enjoyed considerable developm...

in this research at the first, xylometazoline hydrochloride drug (xy) and its fullerene connected form (fxy) were optimized. natural bond orbital (nbo) calculations for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level, in the gas phase and the liquid phase. these calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

we study copper corrosion inhibition by ethanolamine (eta)with (0, 0.2 ,0.3,0.4,0.5) vol.% concentrations in 100 ppm nacl solution. this work is carried out by potentiodynamic measurements and electrochemical impedance spectroscopy (eis). the substrates' surface morphologies are examined by scanning electron microscopy (sem). etais characterized by nmr spectra of eta1h and 13c and fourier ...