Depicted simulation model for removal of second-generation antipsychotic drugs adsorbed on Zn-MOF: adsorption locator assessment

AA Issa, MD Kamel, DS El-Sayed - Journal of Molecular Modeling, 2024 - Springer
Context Electronic durable behavior on the material surface was accompanied by a class of
antipsychotic drugs (APD) to describe the surface modification in the designed adsorption …

Photostabilization, thermodynamic and theoretical studies of polystyrene by some 2-amino pyridine

H Ibraheem, Y Al-Majedy, AA Issa, E Yousif - Trends in Sciences, 2024 - tis.wu.ac.th
Polystyrene (PS) films are photostabilized by 2-amino pyridine derivative compounds.
Investigations were conducted on compounds of (ae). The casting method was used to …

Structural behavior and surface layer modification of (E)-N'-((1H-indol-3-yl) methylene)-4-chlorobenzohydrazide: Spectroscopic, DFT, biomedical activity and …

HH Ibraheem, AA Issa, DS El-Sayed - Journal of Molecular Structure, 2024 - Elsevier
The synthesis of (E)-N'-((1H-indol-3-yl) methylene)-4-chlorobenzohydrazide (IMCBH)(A2)
was achieved by reacting indole-3-carboxyaldehyde with 4-chlorobenzohydrazide. Their …

Nanocluster-based computational creation of a potential carrier for chemotherapeutic antibacterial drugs

AA Issa, AA Alkhafaji, FS Abdulwahid… - Journal of Inorganic and …, 2024 - Springer
Elaboration of the adsorption behavior of antibacterial drugs, Folic acid, and Paclitaxel2, on
nanomaterials was studied to understand the electronic and structure properties for …

Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation

WK Mahmood, GY Dakhal, D Younus, AA Issa… - Journal of Molecular …, 2024 - Springer
Context A computational representation was used to model the do** and
nanomodification of ZnO nanoparticles incorporated in Au/Fe nanocomposite. Au/Fe …

Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medication

AA Issa, HH Ibraheem, DS El-Sayed - Journal of Molecular Modeling, 2024 - Springer
Context Electronic sustainable behavior on the material surface and in situ metal
configuration were accompted with some metal atoms like Li, Na, and K elements. Metal …

Recent Perspective on Polymeric semimetal (Si, Ge and As) and nonmetal (N and P) doped C70-fullerene system: comparative electronic, dynamic behavior and …

AA Alkhafaji, HM Ahmed, BK Queen, AA Issa… - Journal of …, 2024 - Elsevier
Fullerene system, based on carbon atoms, was studied and its structural modification was
built with consideration of several elements such as Si, N, P, Ge, and As, where doped …

Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant …

DS El‑Sayed, SS Hassan, LS Jassim, AA Issa… - BMC chemistry, 2025 - Springer
The structural and electronic behavior of thiosemicarbazone (TSC)-based metal complexes
of Mn (II), Fe (II), and Ni (II) have been investigated. The synthesized metal complexes were …

Adsorption Locator Behavior of Polycyclic-Carbon Based Systems: Computational Optical and Dynamic Properties

A Waleed, D Younus, AA Issa, HR Obayes… - Russian Journal of …, 2024 - Springer
Polycyclic systems such as acenaphthylene, fluoranthene, benzo [k] fluoranthene, and
indeno [1, 2, 3-c, d] pyrene were studied and their adsorption behavior on carbon-based …

Design of graphene and nanotubes from aromatic compounds: a theoretical study

AA Lateef, HR Obayes - Journal of Molecular Modeling, 2022 - Springer
A group of aromatic compounds (benzene, naphthalene, anthracene, and tetracene) was
selected to design four sheets of graphene based on quantum mechanics calculations using …