Journal Papers:

Sr #	Description
1	(50) Muhammad Iqbal Hussain, Maria Atiq, Esha Tul Razia, Syed Awais Rouf, et al. Computational exploration of the structural stability, magnetic, optical, mechanical properties, and phonon spectra of novel perovskites CoXO3 (X = Rh, Ir) for optoelectronic applications, Bulletin of Materials Science 49 (2026) 1-12. https://doi.org/10.1007/s12034-026-03541-7.
2	(49) Mushahid Hussain Shah, R.M.A Khalil, Muhammad Iqbal Hussain, Ghulam Meeladi, Fayyaz Hussain, Jamal Abdul Nasir. Comprehensive computational analysis for exploring physical properties of mechanically robust 2D MXenes X3C2 (X= Ti, Hf): Efficient materials for optoelectronic applications, Chemistry Africa. 9 (2026) 1-15. https://doi.org/10.1007/s42250-025-01504-9.
3	(48) R.M. Arif Khalil, Sheeza Akhtar, Muhammad Iqbal Hussain, Rabail Fatima, Fayyaz Hussaina, Jamal Abdul Nasir “Comprehensive computational analysis for exploring physical properties of mechanically robust metal chalcogenides MLaS2 (M=Ag, Au): Energy harvesting efficient materials, Journal of Molecular Modeling 31(12) 2025 1-20”. https://doi.org/10.1007/s00894-025-06537-y.
4	(47) R.M. Arif Khalil, Razi Hammas, Muhammad Iqbal Hussain, Fayyaz Hussain, Mushahid Hussain Shah, Rabail Fatima, The exploration of physical properties of barium based Ba2TaXO6 (X=Sc, Y, La) double perovskite oxides for optoelectronic applications. A DFT study, Solid State Sciences, 169 (2025) 1-10. https://doi.org/10.1016/j.solidstatesciences.2025.108087.
5	(46) Rabail Fatima, R. M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain, Insight into the physical characteristics of novel inorganic chalcogenides MAg3Se4 (M=V, Nb, Ta) with exceptional stability using WIEN2K for its applications in photovoltaics, Journal of the Indian Chemical Society 102 (6) (2025) 1-21. https://doi.org/10.1016/j.jics.2025.101705.
6	(45) Rabail Fatima, R. M. Arif Khalil, Muhammad Iqbal Hussain, First principles insight of Cu2CdMSe4 (M = Zr, Hf) quaternary chalcogenides as eco-friendly materials for optoelectronic and photovoltaic applications, Inorganic Chemistry Communications 174(1) (2025) 1-13. https://doi.org/10.1016/j.inoche.2025.114031.
7	(44) R. M. Arif Khalil, Muhammad Iqbal Hussain, Ali Raza, Rabail Fatima, Fayyaz Hussain, Manawwer Alam, Rizwan Wahab, Muhammad Ali & Jamal Abdul Nasir “Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca2XO4 (X = Zr, Hf) for optoelectronic applications, Journal of Molecular Modeling 31(4) 2025 1-13”. https://doi.org/10.1007/s00894-025-06537-y.
8	(43) Rabail Fatima, R.M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain, DFT insight into the phase stability, optoelectronic, elastic, vibrational, and thermodynamic properties of metal chalcogenides RbKM (M = S, Se, Te) for energy harvesting technology, Materials Science in Semiconductor Processing 184 (2024) 1-12. https://doi.org/10.1016/j.mssp.2024.108854.
9	(42) R.M. Arif Khalil, Muhammad Iqbal Hussain, Ayesha Asma, Fayyaz Hussain, Rabail Fatima, Ammar Mohamed Tighezza, Mohamed Ouladsmane, Jamal Abdul Nasir, Ultraviolet active novel chalcogenides AScSe2 (A= K, Cs): The structural, optoelectronic, mechanical, vibrational, and thermodynamical properties for energy harvesting applications, Materials Science in Semiconductor Processing 182 (2024) 1-13. https://doi.org/10.1016/j.mssp.2024.108735.
10	(41) Umair Mumtaz, Syed Awais Rouf, Hafiz Tariq Masood, A. A. Abd El‑Moula, Muhammad Iqbal Hussain, Nasir Abbas, et al., Study of structural, mechanical, thermodynamic, and optical properties of rare-earth based perovskite oxides AcXO3 (X = Al, Ga, In), Optical and Quantum Electronics 56(7) (2024) 1-10. https://doi.org/10.1007/s11082-024-06977-5.
11	(40) R.M. Arif Khalil, Muhammad Iqbal Hussain, Shumaila Zafar, Rabail Fatima, et al., Comprehensive analysis of the phase stability, optoelectronic, mechanical, thermodynamic and vibrational properties for prospective optoelectronic applications of novel combinations of chalcogenides XScTe2 (X= Li, Rb) by employing density functional theory, Journal of Materials Science 59(19) (2024) 8374-8391. https://doi.org/10.1007/s10853-024-09677-3.
12	(39) R.M. Arif Khalil, Mushahid Hussain Shah, Muhammad Iqbal Hussain, Nouf H. Alotaibi, Saikh Mohammad, Fayyaz Hussain, Ghulam Meeladi, Ab-initio study about the structural, optoelectronic, magnetic, and elastic properties of novel combinations of 2D MXenes M3C2 (M= Zr, Mo) for energy harvesting applications, Physica B: Condensed Matter 685 (2024) 1-9. https://doi.org/10.1016/j.physb.2024.416016.
13	(38) Mushahid Hussain Shah, R.M. Arif Khalil, Muhammad Usman, Muhammad Iqbal Hussain, Fayyaz Hussain, Munirah D. Albaqami, Saikh Mohammad, Jamal Abdul Nasir, First-Principles prediction of the structural stability, optoelectronic, magnetic properties and mechanical response of olivine type LiMPO4 (M = Ni, Cu) phosphate materials for energy storage applications, Computational and Theoretical Chemistry 1235 (2024) 1-10. https://doi.org/10.1016/j.comptc.2024.114579.
14	(37) R.M. Arif Khalil, Muhammad Iqbal Hussain, Mushahid Hussain Shah, Tahani I. Al Muhimeed, Ghazanfar Nazir, Fayyaz Hussain, Umair Mumtaz, The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials, Computational Materials Science 238 (2024) 1-8. https://doi.org/10.1016/j.commatsci.2024.112947.
15	(36) Rabail Fatima, R.M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain, Ultraviolet active novel chalcogenides BAlTe2 (B = Rb, Cs): the structural, optoelectronic, mechanical, and vibrational properties for energy harvesting applications through first principles approach, Optical Materials Express 14(3) (2024) 607-628. https://doi.org/10.1364/OME.506814.
16	(35) Rabail Fatima, R.M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain, Computational study of the structural, optoelectronic and thermoelectric properties of scandium based ternary chalcogenides XScSe2 (X = Li, Rb) for applications in Photovoltaic cell, Journal of Computational Electronics 23(1) (2023) 82-93. https://doi.org/10.1007/s10825-023-02110-z.
17	(34) Muhammad Ali, R.M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain, Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A2MoSe4 (A =Li, K) for photovoltaics and spintronics applications: A first-principles study, Journal of Molecular Modeling 29(11) (2023) 1-16. https://doi.org/10.1007/s00894-023-05751-w.
18	(33) Shoaib Muhammad, G. Murtaza, Abida Azam, H.H. Raza, R.M.A. Khalil, Muhammad Iqbal Hussain, M. Waqas Iqbal, Tailoring Magnesium based hydrides as potential and Reversible Materials for solid-state hydrogen storage: A First-principles study, International Journal of Modern Physics B 38(26) (2023) 1-20. https://doi.org/10.1142/S0217979224503582.
19	(32) R. M. Arif Khalil, Muhammad Iqbal Hussain, Bushra Karim, Hind Albalawi, Khaild I. Hussein and Fayyaz Hussain, DFT-based systematic study on the structural, optoelectronic, thermodynamic, vibrational and mechanical behavior of Ruddlesden Popper perovskites Sr2XO4 (X = Zr, Hf) for optoelectronic applications, International Journal of Quantum Chemistry 123(22) (2023) 1-17. https://doi.org/10.1002/qua.27216.
20	(31) Bisma Tariq, G. Murtaza, Hassan Ali, Samia Razzaq, R.M.A. Khalil, Muhammad Iqbal Hussain, Khawar Ismail, Ghazanfar Nazir, Nouf H. Alotaibi, First-principles study of the structural, half-metallic ferromagnetism, magnetic, and transport properties of KXO2 (X = Pr, Nd, and Pm) hexagonal oxides, Solid State Communications 370 (2023) 1-8. https://doi.org/10.1016/j.ssc.2023.115229.
21	(30) R.M. Arif Khalil, Muhammad Iqbal Hussain, Nyla Saeed, Fayyaz Hussain, Anwar Manzoor Rana, Exploration of the structural, optoelectronic and vibrational behavior of Sb2S3 through first principles approach for phenomenal applications in solar cells, Optical and Quantum Electronics 54(12) (2022) 1-14. https://doi.org/10.1007/s11082-022-04190-w.
22	(29) Ayesha Zia, G. Murtaza, Khawar Ismail, R.M. Arif Khalil, Muhammad Iqbal Hussain, Ab-initio calculations of the structural, electronic and optical response of KXCl3 (X = Be, Ca and Sr) for optoelectronic applications, Computational Condensed Matter 33 (2022) 1-9. https://doi.org/10.1016/j.cocom.2022.e00737.
23	(28) Muhammad Iqbal Hussain, R.M. Arif Khalil, Density functional theory studies of the structural, optoelectronic, bond stiffness and lattice dynamical properties of double perovskite oxides M2YVO6 (M= Mg, Sr): promising candidates for optoelectronic applications, Materials Science in Semiconductor processing 152 (2022) 1-11. https://doi.org/10.1016/j.mssp.2022.107050.
24	(27) Amjad Ali, Sajid Munir, Mubushar Majeed, A. Khalil, Muhammad Iqbal Hussain, and Rizwan Raza, Effect of Manganese Catalysts on the Performance of Anodes in Direct Carbon Fuel Cells, ACS Applied Energy Materials, 5(6) (2022) 6878-6885. https://doi.org/10.1021/acsaem.2c00450.
25	(26) R. M. Arif Khalil, Muhammad Iqbal Hussain, Saba Arshad, Fayyaz Hussain, Anwar Manzoor Rana, Hafiz M. Asif Javed, First-principles simulation: study of the structural, electronic, mechanical and optical properties of disulfide XS2 (X=Ta, Ti) compounds for optoelectronic applications, Surface Review and Letters, 29(6), 2250083 (2022) 1-11. https://doi.org/10.1142/S0218625X22500834.
26	(25) R. M. Arif Khalil, Muhammad Iqbal Hussain, A. M. Rana, Fayyaz Hussain, Neelam Inam, H. H. Somaily, Shafqat Hayat, First principles study of the structural, optoelectronic and mechanical properties of XLaS2 (X=Cu, Zn) for optoelectronic applications, Optik - International Journal for Light and Electron Optics, 258 (2022) 1-10. https://doi.org/10.1016/j.ijleo.2022.168940.
27	(24) R.M. Arif Khalil, Muhammad Iqbal Hussain, Nadia Luqman, Fayyaz Hussain, Anwar Manzoor Rana, Muhammad Saeed Akhtar, Rana Farhat Mehmood, DFT based study of the structural, optoelectronic, mechanical and magnetic properties of Ti3AC2 (A=P, As, Cd) for coating applications, RSC Advances 12(7) (2022) 4395-4407. https://doi.org/10.1039/D1RA07856A.
28	(23) Shafqat Hayat, R.M. Arif Khalil, Muhammad Iqbal Hussain, A.M. Rana, Fayyaz Hussain, A DFT study of perovskite type halides KBeBr3, RbBeBr3, and CsBeBr3 in triclinic phase for advanced optoelectronic devices, Solid State Communications 344(1) (2022) 1-15. https://doi.org/10.1016/j.ssc.2022.114674.
29	(22) Syed Awais Rouf, Muhammad Iqbal Hussain, Umair Mumtaz, Hafiz Tariq Masood, et al., An ab-initio study of electronic and optical properties of RhXO3 (X = Ga, Ag) perovskites, Physica Scripta 97(2) (2022) 1-10. https://doi.org/10.1088/1402-4896/ac4b34.
30	(21) Shafqat Hayat, R.M.Arif Khalil, Muhammad Iqbal Hussain, A.M. Rana, Fayyaz Hussain, Ab-initio study of the structural, optoelectronic, magnetic, hydrogen storage properties and mechanical behaviour of novel combinations of hydride perovskites LiXH3 (X = Cr, Fe, Co & Zn) for hydrogen storage applications, Journal of Computational Electronics 20(6) (2021) 2284–2299. https://doi.org/10.1007/s10825-021-01807-3.
31	(20) R.M.Arif Khalil, Muhammad Iqbal Hussain, Rabail Fatima, Fayyaz Hussain, A.M. Rana, H.H. Hegazy, Abeer Mera, Effect of dopants on the structural, optoelectronic and magnetic properties of pristine AgGaO3 perovskite: A first principles study, Optik - International Journal for Light and Electron Optics, 244 (2021) 1-11. https://doi.org/10.1016/j.ijleo.2021.167555.
32	(19) Syed Awais Rouf, Muhammad Iqbal Hussain, Umair Mumtaz, Abdul Mannan Majeed, Hafiz Tariq Masood, A density functional theory study of the structural, electronic and optical properties of XGaO3 (X = V, Nb) perovskites for optoelectronic applications, Journal of Computational Electronics 20(4) (2021) 1484-1495. https://doi.org/10.1007/s10825-021-01718-3.
33	(18) R. M. Arif Khalil, Muhammad Iqbal Hussain, A. Batool, Fayyaz Hussain, A. M. Rana, N. Luqman “Computational Study of TbMn2O5 and Tb2MnCoO6 to Probe the Structural, Vibrational and Optoelectronic Properties using PBE + U functional”, Optik - International Journal for Light and Electron Optics, 241 (2021) 1-11. https://doi.org/10.1016/j.ijleo.2021.166835.
34	(17) Muhammad Iqbal Hussain, R.M.A. Khalil, F. Hussain “Computational Exploration of Structural, Electronic, and Optical Properties of Novel Combinations of Inorganic Ruddlesden–Popper Layered Perovskites Bi2XO4 (X = Be, Mg) using Tran and Blaha‐Modified Becke–Johnson Approach for Optoelectronic Applications”, Energy Technology 9 (5) (2021) 1-23. https://doi.org/10.1002/ente.202001026.
35	(16) R.M.A. Khalil, S. Hayat, Muhammad Iqbal Hussain, A.M. Rana, F. Hussain “DFT based First Principles Study of Novel Combinations of Perovskite‐type Hydrides XGaH3 (X= Rb, Cs, Fr) for Hydrogen Storage Applications”, AIP Advances 11(2) (2021) 1-14. https://doi.org/10.1063/5.0037790.
36	(15) E.A. Khera, H. Ullah, M. Imran, N.A. Niaz, R.M.A. Khalil, U. Resheed, A.M. Rana, Muhammad Iqbal Hussain, C. Mahata, S. Kim “ab-initio study of oxygen vacancy effects on structural, electronic and thermoelectric behavior of AZr1-xMxO3 (A = Ba, Ca, Sr; M= Al, Cu, x = 0.25) for application of memory devices”, Journal of Molecular Graphics and Modelling 103 (2021) 1-13. https://doi.org/10.1016/j.jmgm.2020.107825.
37	(14) R.M.A. Khalil, Muhammad Iqbal Hussain, Nyla Saeed, A.M. Rana, F. Hussain “The prediction of structural, electronic, optical and vibrational behavior of ThS2 for nuclear fuel applications: A DFT study”, Optical and Quantum Electronics 53(11) (2021) 1-15. https://doi.org/10.1007/s11082-020-02698-7.
38	(13) S. Hayat, R.M.A. Khalil, Muhammad Iqbal Hussain, A.M. Rana, F. Hussain “First-principles investigations of the structural, optoelectronic, magnetic and thermodynamic properties of hydride perovskites XCuH3 (X= Co, Ni, Zn) for hydrogen storage applications”, Optik - International Journal for Light and Electron Optics 228 (2021) 1-18. https://doi.org/10.1016/j.ijleo.2020.166187.
39	(12) R.M.A. Khalil, Muhammad Iqbal Hussain, M. Imran, F. Hussain, N. Saeed, G. Murtaza, A.M. Rana, C. Mahata “First-Principles Simulation of Structural, Electronic and Optical Properties of Cerium Trisulfide (Ce2S3) Compound”, Journal of Electronic Materials 50(4) (2020) 1637–1643 https://doi.org/10.1007/s11664-020-08478-z.
40	(11) A. Ali, R. Raza, R.M.A. Khalil, Muhammad Iqbal Hussain “Electrochemical Analysis of Titanate based Anode for Direct Carbon Fuel Cell”, ACS Applied Energy Materials 3(9) (2020) 9182-9189. https://doi.org/10.1021/acsaem.0c01532.
41	(10) Muhammad Iqbal Hussain, R.M.A. Khalil, F. Hussain, A.M. Rana “DFT based insight into the magnetic and thermoelectric characteristics of XTaO3 (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications”, International Journal of Energy Research 45(2) (2020) 1-13. https://doi.org/10.1002/er.5968.
42	(9) Muhammad Iqbal Hussain, R.M.A. Khalil, F. Hussain, A.M. Rana “Ab-initio prediction of the structural, electronic and optical behavior of novel combinations of ternary perovskite oxides ATiO3 (A = Rb, Cs, Fr) using Hubbard ‘U’ correction for optoelectronic devices”, Journal of Computational Electronics 19(4) (2020) 1-11. https://doi.org/10.1007/s10825-020-01571-w.
43	(8) R.M.A. Khalil, Muhammad Iqbal Hussain, F. Hussain, A.M. Rana, G. Murtaza, M. Shakeel, H. M. Asif Javed “Structural, Vibrational, Mechanical and Optoelectronic Properties of LiBH4 for Hydrogen Storage and Optoelectronic Devices: First Principles Study”, The International Journal of Quantum Chemistry 121(4) (2020) 1-14. http://dx.doi.org/10.1002/qua.26444.
44	(7) Muhammad Iqbal Hussain, R.M.A. Khalil, F. Hussain, A.M. Rana, G. Murtaza, M. Imran “Probing the structural, electronic, mechanical strength and optical properties of tantalum-based oxide perovskites ATaO3 (A = Rb, Fr) for optoelectronic applications: First-principles investigations”, Optik - International Journal for Light and Electron Optics 219 (2020) 1-10. https://doi.org/10.1016/j.ijleo.2020.165027.
45	(6) Muhammad Iqbal Hussain, R.M.A. Khalil, F. Hussain, A.M. Rana, M. Imran “Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X = Sc, Ti, Ag) using LDA+U functional: For optoelectronic devices”, Journal of Molecular Graphics and Modelling 99 (2020) 1-11. https://doi.org/10.1016/j.jmgm.2020.107621.
46	(5) Muhammad Iqbal Hussain, R.M.A. Khalil, F. Hussain, M. Imran, A.M. Rana, S. Kim: “Investigation of structural, electronic and optical properties of YInO3(Y=Rb, Cs, Fr) perovskite oxides using mBJ approximation for optoelectronic applications: A first principles study”, Materials Science in Semiconductor processing 113 (2020) 1-9. https://doi.org/10.1016/j.mssp.2020.105064.
47	(4) Muhammad Iqbal Hussain, R.M.A. Khalil, S. Boota, F. Hussain, M. Imran, G. Murtaza, A.M. Rana, M.A. Sattar: “The structural, electronic and dynamical investigations of NdMn2O5 and La2CoMnO6 for optoelectronic applications: A first principles study”, Optik - International Journal for Light and Electron Optics 204 (2020) 1-10. https://doi.org/10.1016/j.ijleo.2019.164165.
48	(3) R.M.A. Khalil, F. Hussain, Muhammad Iqbal Hussain, A. Parveen, M. Imran, G. Murtaza, M.A. Sattar, A.M. Rana, S. Kim: “The Investigation of optoelectronic, magnetic and dynamical properties of Ce and Ti doped 2D blue phosphorene: A dispersion corrected DFT study”, Journal of Alloys and Compounds 827 (2020) 1-10. https://doi.org/10.1016/j.jallcom.2020.154255.
49	(2) Muhammad Iqbal Hussain, R.M.A. Khalil, F. Hussain, M. Imran, A.M. Rana, S. Kim, Investigations of Structural, Electronic and Optical properties of TM-GaO3 (TM= Sc, Ti, Ag) Perovskite Oxides for Optoelectronic applications: A First Principles study, Materials Research Express, 7 (2020) 1-12. https://doi.org/10.1088/2053-1591/ab619c.
50	(1) S.H. Bukhari, Muhammad Iqbal Hussain, S.N. Khan, M.A. Ahmad, Nonclassicality of two-mode nonorthogonal states, Optik - International Journal for Light and Electron Optics 123 (2012) 2288-2291. https://doi.org/10.1016/j.ijleo.2011.11.025.