Hydrothermally synthesized Ag-TiO nanofibers (NFs) for photocatalytic dye degradation and antibacterial activity.

This work successfully utilised eco-friendly green synthesis to produce Ag-TiO nanofibers (NFs). As pollution and energy limitations have become global issues, there is an ongoing need to develop more effective catalysts through straightforward and environmentally friendly methods. The Ag-TiO nanofibers (NFs) XRD pattern exhibits an anatase TiO and FCC crystal structure of Ag nanoparticles.

Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques.

In this work we analyzed the vibrational spectra of 3,5-dinitrosalicylic acid (3,5DNSA) molecule. The total energy of eight possible conformers can be calculated by Density Functional Theory with 6-31G(d,p) as basis set to find the most stable conformer. Computational result identify the most stable conformer of 3,5DNSA is C6.

Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of L-Asparagine Monohydrate by Density Functional Theory approach.

In this work we report the vibrational spectral analysis of l-Asparagine Monohydrate (LAM) molecule by using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features have been computed using density functional B3LYP method with 6-311G(d,p) as basis set. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis.

Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate.

The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data.

Normal coordinate analysis and Nonlinear Optical Response of cross-conjugated system 4,4-Dimethyl Benzophenone.

FT-Raman and IR spectra of the nonlinear optical active crystal, 4,4-Dimethyl Benzophenone (4DMBP) have been recorded and analyzed The equilibrium geometry, harmonic vibrational wavenumbers of 4DMBP investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The calculated hyperpolarizability value shows the nonlinear optical activity of the molecule.