Flavonoids are polyphenolic plant secondary metabolites with biological properties including Alzheimer's disease (AD) inhibition activities. Numerous studies have been conducted on naturally occurring flavonoids modified to obtain effective drugs for the management of AD. In this study, DFT/B3PW91, TD-DFT/B3LYP methods target molecule hispidulin 4′,5,7-Trihydroxy-6-Methoxyflavone (THMF) and LAN...

In this paper, the possible interactions between cisplatin Cl2H6N2Pt as an anticancer drug and gallium nitride (Ga12N12) nanocage have been investigated using DFT/b3lyp/lanl2dz(d,p) level of theory. Three different orientations were used to mimic adsorbed on Ga12N12. To investigate interaction mechanism two components, adsorption energies thermodynamic parameters, electronic properties such orb...

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...

In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...

A quantum chemical study of the corrosion inhibition properties of some organic inhibitormolecules, pyridine, 2-picoline, 3-picoline, 4-picoline, 2, 4-lutidine at the aluminum surface inhydrochloric acid (HCl) was carried out. The models of the inhibitors adsorption on the Al-surfacewere optimized with the HF and B3LYP level using the 6-31G and LANL2DZ basis sets fromthe program package Gaussia...

a quantum chemical study of the corrosion inhibition properties of some organic inhibitormolecules, pyridine, 2-picoline, 3-picoline, 4-picoline, 2, 4-lutidine at the aluminum surface inhydrochloric acid (hcl) was carried out. the models of the inhibitors adsorption on the al-surfacewere optimized with the hf and b3lyp level using the 6-31g and lanl2dz basis sets fromthe program package gaussia...

in this paper,the molecular geometry for three tautomers of uracil and four tautomers of cytosine has been analyzed. vibrational ir spectra of the tautomers were   investigated at hf and b3lyp level using the ab initio 6-31g* and lanl2dz basis sets from the program package gaussian 98 (a.7 public domain version). the physico-chemical and biochemical properties of uracil and cytosine are one of...

Current research is moving towards iron and ammonia elimination from groundwater. Here, we are using a poly acrylic–poly acrylamide hydrogel that grafted with 3-chloroaniline. This copolymer was synthesized by addition polymerization technique. The effects of agitation time, dosage adsorbent temperature on the removal process sensitivity were investigated. described experientially theoretically...