DFT, Molecular Docking, Molecular Dynamics Simulation, MMGBSA Calculation and Hirshfeld Surface Analysis of 5-Sulfosalicylic Acid

Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and molecular docking studies

RETRACTED: Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2,6-dicarbonyl dichloride

Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug

Synthesis, crystal structure, characterization, Hirshfeld analysis, molecular docking and DFT calculations of 5-Phenylamino-isophthalic acid: A good NLO material

Investigations on experimental, theoretical spectroscopic, electronic excitations, molecular docking of Sulfaguanidine (SG): An antibiotic drug