Extensive quantum chemical calculation have been carried out to investigate the Fourier
Transform Infrared (FT-IR), Fourier Transform Raman (FT-RAMAN) and Nuclear magnetic …

Structural optimization, molecular docking analysis, electronic and vibrational properties
have been investigated for the 1-benzofuran-2-carboxylic acid (2BF) and 1-benzofuran-3 …

Density functional theory (DFT) method has many applications in relation to biological as
well as NLO behaviour. It emerged as the most economically viable method for studying …

Density functional theory (DFT) approach has become one of the most cost-effective means
to investigate the molecular structure and vibrational spectra are finding widespread use in …

The present work undertakes the structural and electronic properties of 3-thiophene acetic
acid (abbreviated as 3-TAA) monomer and dimer. DFT calculations were performed using …

In this paper, theoretical study on molecular geometry, vibrational, pharmaceutical and
electronic properties of the monomeric and dimeric structures of 1-benzothiophene-2 …

Abstract N-type Mg 3 Sb 2-x Bi x alloys exhibit good potential for applications in waste-heat
harvesting due to their high thermoelectric performance. However, recent studies have …

Experimental and theoretical investigations on the molecular structure, electronic and
vibrational characteristics of 2-Amino-3-bromo-5-nitropyridine are presented. The vibrational …

Abstract The spectroscopic (FT-IR, FT-Raman, NMR), electronic (UV–-Vis.), structural and
thermodynamical properties of an anti-inflammatory analgesic called Naproxen Sodium,(s) …

Entecavir, a new deoxyguanine nucleoside analogue, is a selective inhibitor of the
replication of the hepatitis B virus. In the present study, Quantum mechanical approach was …