When using nuclear magnetic resonance (NMR) to assist in chemical identification in
complex samples, researchers commonly rely on databases for chemical shift spectra …

The coupled experimental and theoretical vibrational investigation of 2-bromo-1, 4-
dichlorobenzene (BDB) molecule has been carried out and they have been duly compared …

The enhancement of Nonlinear optical (NLO) activity of the 2-nitrotoulene (2NT) after the
substitution of the halogens (F, Cl, Br, and I) at the para position of the benzene ring was …

Rechargeable lithium‐ion batteries (LIBs) based on organic cathodes are an attractive
alternative energy storage technology owing to the low cost and sustainability. Recently …

The investigation of possible number of conformational structures of gas phase epinephrine
molecule has been performed using tedious potential energy scanning with respect to …

The optimization of isolated synephrine molecule and its HCl cluster was performed. The
potential energy scanning with respect to some dihedral angles at ethylamine side chain …

Adsorption characteristics of naphthalene on silver are investigated using methods based
on Density Functional Theory (DFT) and Surface Enhanced Raman Spectroscopy (SERS) …

Abstract Maltol (3-hydroxy-2-methyl-4pyrone) is widely known as metal ions chelator with
many practical applications in catalysis, medicine and food chemistry. The FTIR and FT …

Hydroxy-2-nitrofluoranthene (7H2NF) is a fused polynuclear aromatic molecule. A
naphthalene molecule is fused with a benzene ring through a five-membered ring. Since it is …

The molecular structural parameters, thermodynamic properties and vibrational frequencies
of the fundamental modes of 2, 2-dichloro-N-(2, 3-dichlorophenyl) acetamide (2, 3CPA) and …