6 papers
A Comparative Study of Correlation and Relativistic Effects on Atomic Ionization Energy
Mohamed Kahil, Fatima Fakih, Nabil Joudieh +1
This study investigates the interplay between relativistic effects and electron correlation effects on the first ionization energies of heavy atoms (Au through Rn, Z = 79-86). We p…
Quantum Study of Dispersion-Corrected Electronic and Optical Properties of syn- and anti- B18H22 Clusters with/without Sulfur Doping for Tunable Optoelectronics
Fakher Abbas, Nabil Joudieh, Habib Abboud +1
This study presents a detailed quantum chemical investigation of the electronic and excited-state properties of syn- and anti-isomers of the borane cluster B18H22 and their sulfur-…
Theoretical Study of C36 and O@C36 Fullerene Isomers with (C1, C2, Cs, D2, D3h) symmetries: Geometry Optimization, Electrical Properties and Spectroscopic Analysis
Fouad Aljneed, Nabil Joudieh, Issam Aljghami +2
In this study, we conducted a theoretical analysis of specific C36 and O@C36 Fullerene isomers, namely those with (D3h, C1, Cs, C2, D2) symmetries, in the gaseous phase using the D…
Quantum Study of Halogen Substituted anti-B18H22 Borane Clusters for Optoelectronics
Mahmoud Deeb, Nabil Joudieh, Nidal Chamoun +1
We offer a quantum chemical analysis of mono-halogenated borane molecules using DFT and TD-DFT theories, applying the PBE0/def2-SVPD and B3LYP/6-311+G(d) methods as implemented in…
Relativistic effects on properties of halogen group elements/ions
Mohamed Kahil, Nabil Joudieh, Nidal Chamoun
This srudy investigates the influence of relativistic effects on some properties of the halogen group and gold atoms, including their ions. The analysis covers radii, orbital's ene…
Comparison between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for quantum mechanical calculations of polarizability and IR-NMR spectra in C24 isomers, including a novel isomer with D2d symmetry
Futtaim Alhanzal, Nabil Joudieh, Khansaa Hussein +1
We perform a comprehensive theoretical analysis of C24 isomers in the gaseous phase using the PBE-D3-cc-pVTZ,B3LYP-cc-pVTZ,B3LYP-D3-cc-pVTZ , MP2-6-31G methods.We consider the basi…