K. Jalaja

Spectroscopic characterization of 1-[3-(1H-imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations

Javeed Ahmad War, K. Jalaja, Y. Sheena Mary et al. · Journal of Molecular Structure · 2016 · 48 citations

Organic Charge-transfer Compound, Engineering, Optoelectronic Properties +10

Spectroscopic characterization of 4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzaldehyde oxime and investigation of its reactive properties by DFT calculations and molecular dynamics simulations

K. Jalaja, Y. Sheena Mary, C. Yohannan Panicker et al. · Journal of Molecular Structure · 2016 · 29 citations

Molecular Spectroscopy, Engineering, Reactive Properties +9

Vibrational spectroscopic investigations and molecular docking studies of biologically active 2-[4-(4-phenylbutanamido)phenyl]-5-ethylsulphonyl-benzoxazole

K. Jalaja, Monirah A. Al‐Alshaikh, Y. Sheena Mary et al. · Journal of Molecular Structure · 2017 · 13 citations

Combinatorial Chemistry, Medicine, Spectra-structure Correlation +6

Spectroscopic analysis (FT-IR, FT-Raman and NMR) and molecular docking study of ethyl 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-acetate

Adel S. El‐Azab, K. Jalaja, Alaa A.‐M. Abdel‐Aziz et al. · Journal of Molecular Structure · 2016 · 12 citations

Medicinal Chemistry, Molecular Spectroscopy, Biochemistry +7

Synthesis, vibrational spectroscopic investigations, molecular docking, antibacterial studies and molecular dynamics study of 5-[(4-nitrophenyl)acetamido]-2-(4-tert-butylphenyl)benzoxazole

Y. Sheena Mary, Mona M. Al‐Shehri, K. Jalaja et al. · Journal of Molecular Structure · 2016 · 11 citations