1. Understanding the interactions between anticancer active molecules Cp2TiCl2 and Cp2VCl2 and E@Al12 (E = C, Si) clusters using density functional theory calculations;Inorganic Chemistry Communications;2024-06
2. Effect of metal doping (M = Sc, V, Ti, Fe and Mn) on the sensing performance of the Si
12
C
12
nanocage towards the penicillamine drug molecule: a DFT study;Molecular Physics;2024-05-06
3. DFT Analysis of Dynamic, Charge, and TD-DFT Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 2;Journal of Inorganic and Organometallic Polymers and Materials;2024-03-13
4. A comparative study of electronic structure, adsorption properties, and optical responses of furan and tetrahydrofuran adsorbed pristine, Al and Ga doped B12X12 (X=N and P) nanocages;Journal of Molecular Structure;2024-01
5. Investigation on the stability of the Enol Tautomer of Favipiravir and its derivatives by DFT, QTAIM, NBO, NLO and
1
H-NMR;Journal of Taibah University for Science;2023-11-06