| DFT based first principles study of novel combinations of perovskite‐type hydrides XGaH3 (X= Rb, Cs, Fr) for hydrogen storage applications RM Khalil, S Hayat, MI Hussain, AM Rana, F Hussain AIP Advances 11 (2), 2021 | 64 | 2021 |
| First-principles investigations of the structural, optoelectronic, magnetic and thermodynamic properties of hydride perovskites XCuH3 (X= Co, Ni, Zn) for hydrogen storage … S Hayat, RMA Khalil, MI Hussain, AM Rana, F Hussain Optik 228, 166187, 2021 | 58 | 2021 |
| A DFT study of perovskite type halides KBeBr3, RbBeBr3, and CsBeBr3 in triclinic phase for advanced optoelectronic devices S Hayat, RMA Khalil, MI Hussain, AM Rana, F Hussain Solid State Communications 344, 114674, 2022 | 44 | 2022 |
| Ab-initio study of the structural, optoelectronic, magnetic, hydrogen storage properties and mechanical behavior of novel combinations of hydride perovskites LiXH 3 (X= Cr, Fe … S Hayat, RM Arif Khalil, MI Hussain, AM Rana, F Hussain Journal of Computational Electronics 20, 2284-2299, 2021 | 35 | 2021 |
| A DFT engineering of double halide type perovskites Cs2SiCl6, Cs2GeCl6, Cs2SnCl6 for optoelectronic applications MS Hayat, RMA Khalil Solid State Communications 361, 115064, 2023 | 16 | 2023 |
| Ab-initio exploration of unique and substantial computational properties of double hydrides Cs2CaTlH6, Cs2SrTlH6, & Cs2BaTlH6, for the computational manufacturing of hydrogen … MS Hayat, RMA Khalil Journal of Molecular Graphics and Modelling 125, 108600, 2023 | 11 | 2023 |
| Computational predictions of optoelectronic energy materials Cs2SiBr6 Cs2GeBr6 & Cs2SnBr6 for phenomenal photovoltaic applications; a first principles study MS Hayat, RMA Khalil Computational and Theoretical Chemistry 1235, 114532, 2024 | 8 | 2024 |
| First principles study of the structural, optoelectronic and mechanical properties of XLaS2 (XCu, Zn) for optoelectronic applications RMA Khalil, MI Hussain, AM Rana, F Hussain, N Inam, HH Somaily, ... Optik 258, 168940, 2022 | 4 | 2022 |
| DFT based first principles study of novel combinations of perovskite-type hydrides XGaH RMA Khalil, S Hayat, MI Hussain, AM Rana, F Hussain | | 2021 |
