In this research, we report the results of DFT calculations using xc-hybrid functional, B3LYP and employ NBO interpretation to investigate the stereoelectronic effects. Electrostatic and steric impacts on the conformational ...

Cobalt oxide (Co3O4) nanorods were prepared by a simple co-precipitation method using ethanol solution of cobalt nitrate as precursor and cetyl trimethylammonium bromide (CTAB) as surfactant. Morphological ...

Interactions of cationic tetrakis (N,N´,N´´,N´´´-tetramethyltetra-3,4-pyridinoporphyrazinatocobalt(II) (Co(tmtppa)) with synthetic polynucleotides, poly(A-T), poly(G-C) and calf thymus DNA have been characterized in 5 mM ...

The reaction of CH₃NH₂ with O₂ on the singlet potential energy surfaces (PES) was carried out using the B3LYP, CCSD(T) and G3B3 theoretical approaches along with 6-311++G(3df,3pd) basis set. The suggested mechanism for the ...

ONIOM calculation is carried out to estimate the acidity of five aliphatic alcohols before and after adsorbing on the tip of (8,0) single-walled carbon nanotube. The ONIOM method is performed using a combination of density ...

In this study, the densities, excess molar volumes and partial molar volumes of four binary systems containing N,N-dimethyl acetamide (DMAc) with 1-alkanols (1-butanol up to 1-heptanol) are measured at 298.15 K. The results ...

In this article, the crystallization of polyethylene is investigated by the modified weighted density approximation. Also, a direct correlation function of polyethylene based on the RISM theory is used. The free energy of ...

Graphyne and graphdiyne families of flat carbon (sp2/sp) networks with high degrees of π-conjunction are attracting much attention due to their promising electronic, optical, and mechanical properties. In the ...

Dosulepin and doxepin are tricyclic antidepressants. The molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by Generalized ...

Development of an eco-friendly, low cost and high energy density LiMnPO4 cathode material has attracted much attention due to its high operating voltage vs. Li falling within the electrochemical stability ...

The kinetics of the reactions between triphenylphosphine 1 and dialkyl acetylenedicarboxylates 2, in the presence of a NH-acid such as 5-nitroindazole 3,were studied. ...