Funder
University of Johannesburg
Subject
Materials Chemistry,Physical and Theoretical Chemistry,Spectroscopy,Condensed Matter Physics,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials
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11 articles.
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1. Adsorption, excitation analysis, and the mechanism of tetracycline photodegradation by Ca12O12-PEDOT, Mg12O12-PEDOT, and Zn12O12-PEDOT hybrid materials: Perspective from first-principles study;Materials Chemistry and Physics;2024-01
2. Molecular modeling of Si60 fullerene and Nb-doped Si60 fullerene nanomaterials for SO2, NO2 and CO2 gas sensing;Materials Science and Engineering: B;2024-01
3. First-principles study of structure and bonding in Ni-group transition metal carbonyls with terminal tin chalcogenides [M(CO)
3
SnX] (M = Ni, Pd, Pt; X = O, S, Se, and Te) complexes;Molecular Physics;2023-12-08
4. Anticorrosion studies of 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one: approach from experimental, DFT studies, and MD simulation;Zeitschrift für Physikalische Chemie;2023-12-06
5. Insight into the crystal structure analysis, vibrational studies, reactivities (MESP, HOMO-LUMO, NBO), and the anticancer activities of ruthenium diazide [Ru(POP)(PPh3)(N3)2] complex by molecular docking approach;Inorganic Chemistry Communications;2023-12