Dr. Muhammad Shakil

4. Arslan Ali and M. Muddassir and S.S.A. Gillani and M. Rafique and Abdullah K. Alanazi and M. Shakil. 2026. “Sustainable hydrogen storage capability of metal hydrides A2BAlH6 (A = Na, K, Rb and B = Ti, Fe) investigated through the evaluation of physical characteristics using DFT and AIMD simulation.” International Journal of Hydrogen Energy 217. https://doi.org/10.1016/j.ijhydene.2026.153958

5. Ghulam Nabi and Khalid Nadeem Riaz and Maria Nazir and Waseem Raza and Muhammad Bilal Tahir and Muhammad Rafique and Nafisa Malik and Ayesha Siddiqa and S. {Sajid Ali Gillani} and Muhammad Rizwan and Muhammad Shakil and Muhammad Tanveer. 2026. “Retraction notice to "Cogent synergic effect of TiS2/g-C3N4 composite with enhanced electrochemical performance for supercapacitor" [Ceramics International 46(2020) 27601-27607].” Ceramics International 0. https://doi.org/10.1016/j.ceramint.2026.07.278

6. M. Muddassir and Arslan Ali and Naeem {ur rehman} and Hany M. Mohamed and Abdullah K. Alanazi and M. Shakil. 2026. “Evaluation of physical characteristics of halide double perovskites and solar cell efficiency: DFT and SCAPS-1D simulations.” Micro and Nanostructures 210. https://doi.org/10.1016/j.micrna.2025.208480

7. Abdul Rehman and Ghulam Nabi and S.S.A. Gillani and Abdullah K. Alanazi and M. Shakil. 2025. “Strain-modulated photocatalytic hydrogen production and storage capacity analysis of Li2S monolayer: A DFT approach.” Surfaces and Interfaces 75. https://doi.org/10.1016/j.surfin.2025.107772

8. Arslan Ali, M Zafar, SSA Gillani, MS Al-Buriahi, Talal M Althagafi, M Shakil. 2025. “Exploring the Potential of Double Perovskites A2GaInBr6 (A =?Li, Na, K) for Optoelectronic, Thermoelectric and Photocatalytic Applications.” Journal of Inorganic and Organometallic Polymers and Materials 35. https://doi.org/10.1007/s10904-025-03816-2

9. M. Zaman and M.A. Rehman and I. Zeba and M. Shakil and S.S.A. Gillani. 2025. “Enhanced optoelectronic properties of perovskite type TlSrF3 under the influence of pressure: A DFT perspective.” Computational Condensed Matter 44. https://doi.org/10.1016/j.cocom.2025.e01075

10. Muhammad Bilal, Muhammad Shakil, Muhammad Asghar Gadhi, Abdullah Khalaf Alanazi, Muhammad Zafar. 2025. “Physical Properties Evaluation of Newly Designed Double Perovskites Cs2YAlX6 (X?=?Cl, Br, I) for Energy Harvesting and Photocatalytic Applications: A First-Principles Study.” Journal of Electronic Materials 54. https://doi.org/10.1007/s11664-025-12254-2

11. Shahnaz Nazir, M Shakil, Naeem ur Rehman, SSA Gillani, I Hussain, N Bano, Abdullah K Alanazi. 2025. “DFT study of vacancy induced defects in functionalized Sc2C MXenes and their impact on structural, electronic and optical response.” Springer Berlin Heidelberg 131. https://doi.org/10.1007/s00339-025-09059-9

12. Muhammad Zahir Iqbal and Sajid Khan and Abdulrhman M. Alsharari and Muhammad Shakil and Amir Muhammad Afzal and Abhinav Kumar and Nacer Badi and Vijayalaxmi Mishra and A. Dahshan. 2025. “Computational-to-experimental design of transition metal dichalcogenides as functional materials for solar cells and supercapacitors.” Journal of Physics and Chemistry of Solids 200. https://doi.org/10.1016/j.jpcs.2025.112585

13. Iqbal, Muhammad Zahir and Khan, Sajid and Alsharari, Abdulrhman M. and Shakil, Muhammad and Afzal, Amir Muhammad and Kumar, Abhinav and Badi, Nacer and Mishra, Vijayalaxmi and Dahshan, A. 2025. “Computational-to-experimental design of transition metal dichalcogenides as functional materials for solar cells and supercapacitors.” Elsevier BV 200. https://doi.org/10.1016/j.jpcs.2025.112585

14. Tayyab, Aqsa and Shakil, M. and ur Rehman, Naeem and Gillani, S.S.A. and Ahmed, Inas A. and Kallel, Mohamed. 2025. “Exploring reversible hydrogen storage capacity of Li and Na metal-decorated Sc3N2 monolayer via DFT calculations.” Journal of Energy Storage 112. https://doi.org/10.1016/j.est.2025.115489

15. Zafar, M. and Muddassir, M. and Ali, Arslan and Shakil, M. and El Azab, Islam H. 2025. “Comparative analysis of band gap using different approximations, structural, mechanical and optical behaviour analysis of lead free double halide perovskites Cs2AgBiBr6 using DFT approach.” Solid State Communications 397. https://doi.org/10.1016/j.ssc.2024.115825

16. Aqsa Tayyab and M. Shakil and Naeem {ur Rehman} and S.S.A. Gillani and Inas A. Ahmed and Mohamed Kallel. 2025. “Exploring reversible hydrogen storage capacity of Li and Na metal-decorated Sc3N2 monolayer via DFT calculations.” Journal of Energy Storage 112. https://doi.org/10.1016/j.est.2025.115489

17. Saman Yasin and Arslan Ali and M. Muddassir and Naeem Iqbal and N. Bano and M. Shakil. 2025. “First-principles calculations to investigate electronic, optical, mechanical and thermoelectric properties of lead-free halide double perovskites Na2InBiX6 (X = cl, Br and I) for optoelectronic and thermoelectric applications.” Computational and Theoretical Chemistry 1245. https://doi.org/10.1016/j.comptc.2025.115107

18. M. Zafar and M. Muddassir and Arslan Ali and M. Shakil and Islam H. {El Azab}. 2025. “Comparative analysis of band gap using different approximations, structural, mechanical and optical behaviour analysis of lead free double halide perovskites Cs2AgBiBr6 using DFT approach.” Solid State Communications 397. https://doi.org/10.1016/j.ssc.2024.115825

19. Muhammad Shakil and Sohaib Nazar and Hawzhen Fateh M. Ameen and Arfan Shahzad and Furqan Ahmad. 2025. “A comparative study of ground granulated blast furnace slag and bagasse ash incorporation on enhancing mechanical properties of expansive soil.” Results in Engineering 25. https://doi.org/10.1016/j.rineng.2024.103569

20. M. Shakil and Farah Naz and Saman Yasin and Arslan Ali and M. Muddassir and S.S.A. Gillani and I. Hussain and N. Bano. 2025. “Computational investigation of newly proposed double halide perovskites Cs2GaBiX6 (X = Cl, Br and I) with enhanced optoelectronic properties for green energy harvesting and photocatalytic applications.” Journal of Physics and Chemistry of Solids 201. https://doi.org/10.1016/j.jpcs.2025.112638

21. Zaman, M. and Rehman, M.A. and Zeba, I. and Shakil, M. and Gillani, S.S.A. 2025. “Enhanced optoelectronic properties of perovskite type TlSrF3 under the influence of pressure: A DFT perspective.” Computational Condensed Matter 0. https://doi.org/10.1016/j.cocom.2025.e01075

22. Urooj, Fizzah and Gillani, Syed Sajid Ali and Al-Buriahi, Mohammad Sultan and Althagafi, Talal Muhammad and Alsaiari, Norah Salem and Shakil, Muhammad. 2025. “Exploration of the Impact of Systematic Ta Substitution on the Physical Properties of Two-Dimensional Mo2C MXenes: A Density Functional Theory Approach.” Journal of Electronic Materials 1. 10.1007/s11664-025-12070-8

23. Shakil, M. and Naz, Farah and Yasin, Saman and Ali, Arslan and Muddassir, M. and Gillani, S.S.A. and Hussain, I. and Bano, N. 2025. “Computational investigation of newly proposed double halide perovskites Cs2GaBiX6 (X = Cl, Br and I) with enhanced optoelectronic properties for green energy harvesting and photocatalytic applications.” Journal of Physics and Chemistry of Solids 201. https://doi.org/10.1016/j.jpcs.2025.112638

24. Yasin, Saman and Ali, Arslan and Muddassir, M. and Iqbal, Naeem and Bano, N. and Shakil, M. 2025. “First-principles calculations to investigate electronic, optical, mechanical and thermoelectric properties of lead-free halide double perovskites Na2InBiX6 (X = cl, Br and I) for optoelectronic and thermoelectric applications.” Computational and Theoretical Chemistry 115107. https://doi.org/10.1016/j.comptc.2025.115107

25. Anwar, Saira and Rafique, Muhammad and Irshad, Muneeb and Khan, M. Isa and Gillani, Syed Sajid Ali and Shakil, Muhammad and Nawaz, Muhammad Asif and Shaheen, Sarmad Masood and Assiri, Mohammed A. 2025. “Synthesis and electrochemical performance of 2D molybdenum carbide (MXene) for supercapacitor applications.” Electrochimica Acta 512. https://doi.org/10.1016/j.electacta.2024.145508

26. Saira Anwar and Muhammad Rafique and Muneeb Irshad and M. Isa Khan and Syed Sajid Ali Gillani and Muhammad Shakil and Muhammad Asif Nawaz and Sarmad Masood Shaheen and Mohammed A. Assiri. 2025. “Synthesis and electrochemical performance of 2D molybdenum carbide (MXene) for supercapacitor applications.” Electrochimica Acta 512. https://doi.org/10.1016/j.electacta.2024.145508

27. M Muddassir, SSA Gillani, Abdullah K Alanazi, M Shakil. 2025. “Evaluation of lead-free halide double perovskites A2GaScI6 (A = Li, Rb, Cs) for thermoelectric and optoelectronic applications: a first-principles approach.” Indian Academy of Sciences 48. https://doi.org/10.1007/s12034-025-03489-0

28. Fizzah Urooj, Syed Sajid Ali Gillani, Mohammed Sultan Al-Buriahi, Talal Muhammad Althagafi, Norah Salem Alsaiari, Muhammad Shakil. 2025. “Exploration of the Impact of Systematic Ta Substitution on the Physical Properties of Two-Dimensional Mo2C MXenes: A Density Functional Theory Approach.” Journal of Electronic Materials 54. https://doi.org/10.1007/s11664-025-12070-8

29. Rehman, Abdul and Razaaq, Zubia and Tanveer, M. and Masood, M. Kashif and Bano, N. and Shakil, M. 2025. “Li-decorated 2D Aluminium Phosphide monolayer for hydrogen storage capacity: Insights from DFT computations.” Journal of Physics and Chemistry of Solids 199. https://doi.org/10.1016/j.jpcs.2024.112497

30. J Ahmad, M Shakil, M Saleem, K Mahmood, A Ali, M Imran, S Sharif, Hosam O Elansary, S Mumtaz, AD Khalid. 2025. “Improved electrochemical performance of nanostructured CO3O4/CO3S4 composite for supercapacitor applications.” Chalcogenide Letters 22. 10.15251/CL.2025.224.277

31. Abdul Rehman and Zubia Razaaq and M. Tanveer and M. Kashif Masood and N. Bano and M. Shakil. 2025. “Li-decorated 2D Aluminium Phosphide monolayer for hydrogen storage capacity: Insights from DFT computations.” Journal of Physics and Chemistry of Solids 199. https://doi.org/10.1016/j.jpcs.2024.112497

32. Ahmad, J. and Naeem-Ur-Rehman and Shakil, M. and Saleem, M. and Mahmood, K. and Ali, A. and Imran, M. and Sharif, S. and Elansary, Hosam O. and Mumtaz, S. and Khalid, A. D. 2025. “Improved electrochemical performance of nanostructured CO3O4/CO3S4 composite for supercapacitor applications.” Chalcogenide Letters 22. 10.15251/CL.2025.224.277

33. Ali, Arslan and Zafar, M. and Gillani, S. S. A. and Al-Buriahi, M. S. and Althagafi, Talal M. and Shakil, M. 2025. “Exploring the Potential of Double Perovskites A2GaInBr6 (A =?Li, Na, K) for Optoelectronic, Thermoelectric and Photocatalytic Applications.” Journal of Inorganic and Organometallic Polymers and Materials 1. 10.1007/s10904-025-03816-2

34. Muhammad {Isa Khan} and Rana {Muhammad Arslan} and Muhammad Shakil and Syed {Sajid Ali Gillani} and Saleh S Alarfaji. 2024. “Computational study of pure and Lithium decorated bismuthene for detection of VOCs.” Journal of Molecular Liquids 410. https://doi.org/10.1016/j.molliq.2024.125625

35. M. Shakil and Shahnaz Nazir and S.S.A. Gillani and Norah Salem Alsaiari and Norah Alomayrah and M.S. Al-Buriahi. 2024. “Effect on structural, electronic and optical properties of mixed functionalized two dimensional Sc2CTxT’1-x MXenes: A DFT study.” Physica B: Condensed Matter 689. https://doi.org/10.1016/j.physb.2024.416197

36. M. Shakil and Sania Maqsood and Ilyas Siddiqui and Khadija Parveez and S.S.A. Gillani and Gaber A.M. Mersal and Mohamed E. Khalifa. 2024. “Theoretical investigation of structural and mechanical stability, electronic, optical, and transport behaviour of double halide perovskites K2GaBiX6 (X= Cl, Br, and I) for optoelectronic applications.” Computational Condensed Matter 40. https://doi.org/10.1016/j.cocom.2024.e00941

37. Muhammad {Isa Khan} and Ashir Saeed and Muhammad Shakil and Gul Saira and Altaf Ahmad and Faisal Imam and Saleh S. Alarfaji. 2024. “Computational exploration of high-capacity hydrogen storage in alkali metal-decorated MgB2 material.” Journal of Power Sources 613. https://doi.org/10.1016/j.jpowsour.2024.234881

38. Ahmad, Bilal and Siddique, Sofia and Zeba, I and Zafar, Sana and Shakil, M and Gillani, S S A. 2024. “Semiconductor-metal transition in TlPbF3 under isotropic pressure and its impact on optical, elastic and mechanical properties: a DFT computation with HSE06.” Physica Scripta 99. 10.1088/1402-4896/ad7bfa

39. M. Shakil and Fizzah Urooj and Shabbir Ahmad and S.S.A. Gillani and Sultan Alomairy and Norah Salem Alsaiari and M.S. Al-Buriahi. 2024. “Computational study of systematic substitution of tungsten in two-dimensional Mo2C MXenes: Comparison of structural, electronic, optical, thermoelectric and mechanical properties.” Physica B: Condensed Matter 691. https://doi.org/10.1016/j.physb.2024.416308

40. Ahmad, Bilal and Siddique, Sofia and Zeba, I and Zafar, Sana and Shakil, M and Gillani, S S A. 2024. “Semiconductor-metal transition in TlPbF3 under isotropic pressure and its impact on optical, elastic and mechanical properties: a DFT computation with HSE06.” Physica Scripta 99. 10.1088/1402-4896/ad7bfa

41. Shakil, M. and Urooj, Fizzah and Ahmad, Shabbir and Gillani, S.S.A. and Alomairy, Sultan and Alsaiari, Norah Salem and Al-Buriahi, M.S. 2024. “Computational study of systematic substitution of tungsten in two-dimensional Mo2C MXenes: Comparison of structural, electronic, optical, thermoelectric and mechanical properties.” Physica B: Condensed Matter 691. https://doi.org/10.1016/j.physb.2024.416308

42. Ambreen Usman, HM Naeem Ullah, Muhammad Rizwan, Abrar Ahmad Zafar, Isa Khan, Muhammad Shakil. 2024. “Forecasting optical response in lieu of electronic properties of Sn1-xCdxZrO3 for solar cell application: a DFT perspective.” Indian Journal of Physics 98. https://doi.org/10.1007/s12648-023-02965-9

43. M. Shakil and Shahnaz Nazir and M. Zafar and S.S.A. Gillani and H. Elhosiny Ali. 2024. “Influence of functional group and their number of atoms on structural, electronic and optical properties of Sc2C MXenes: A DFT study.” Computational Condensed Matter 39. https://doi.org/10.1016/j.cocom.2024.e00903

44. M. Shakil and Aqsa Tayyab and Beriham Basha and S.S.A. Gillani and Amel Ayari-Akkari and M.S. Al-Buriahi. 2024. “Evaluation of hydrogen storage capacity of two-dimensional Sc2N MXene: A DFT study.” International Journal of Hydrogen Energy 69. https://doi.org/10.1016/j.ijhydene.2024.05.091

45. Muhammad Isa Khan, Sheeza Aslam, Muhammad Shakil. 2024. “Role of Adsorption Energy in the Design of Battery Materials: A DFT Perspective.” Springer International Publishing 547. https://doi.org/10.1007/978-3-031-47303-6_21

46. Zafar, Sana and Zeba, I and Zaman, M and Shakil, M and Gillani, S S A. 2024. “First principles computation of novel hydrogen-doped CsSrO3 with excellent optoelectronic properties as a potential photocatalyst for water splitting.” Physica Scripta 99. 10.1088/1402-4896/ad5257

47. Muhammad Tanveer and Ahmad Ruhan Ali and M.A. Qadeer and Manawwer Alam and Husnain Haider Cheema and Muhammad Khalid Hussain and Masood ul Hassan Farooq and Muhammad Shakil and Faiza Naseem and Ghulam Nabi. 2024. “A novel composite (Bi2WO6/TiS2) presenting an excellent Z-scheme photocatalytic degradation for methylene blue dye under the visible light irradiation.” Optical Materials 153. https://doi.org/10.1016/j.optmat.2024.115555

48. M. Shakil and Sania Maqsood and M. Mudassir and M. Asghar Gadhi and S.S. Gillani and Islam H. {El Azab}. 2024. “First-principle’s calculations to investigate structural, electronic, mechanical, optical, and thermoelectric properties of halide double perovskites K2InScX6 (X = Cl, Br, and I) for thermoelectric and optoelectronic applications.” Computational and Theoretical Chemistry 1242. https://doi.org/10.1016/j.comptc.2024.114970

49. Shakil, M. and Maqsood, Sania and Mudassir, M. and Gadhi, M. Asghar and Gillani, S.S. and El Azab, Islam H. 2024. “First-principle’s calculations to investigate structural, electronic, mechanical, optical, and thermoelectric properties of halide double perovskites K2InScX6 (X = Cl, Br, and I) for thermoelectric and optoelectronic applications.” Computational and Theoretical Chemistry 1242. https://doi.org/10.1016/j.comptc.2024.114970

50. Nabi, Ghulam and Razzaq, Zubia and Shakil, Muhammad and Rehman, Abdul and Nadeem, Ahmed and Shahzad Ahmad, Khuram and Maraj, Mudassar. 2024. “Promising hydrogen storage performance of alkali metal (Li, Na, K) decorated arsenene: A DFT study.” Materials Science and Engineering: B 310. https://doi.org/10.1016/j.mseb.2024.117742

51. Ghulam Nabi and Zubia Razzaq and Muhammad Shakil and Abdul Rehman and Ahmed Nadeem and Khuram {Shahzad Ahmad} and Mudassar Maraj. 2024. “Promising hydrogen storage performance of alkali metal (Li, Na, K) decorated arsenene: A DFT study.” Materials Science and Engineering: B 310. https://doi.org/10.1016/j.mseb.2024.117742

52. M. Saleem and M. Shakil and Bisma Waseem and M. Zafar and M.S. Al-Buriahi and Fatimah Mohammed A. Alzahrani and Imen Kebaili and Z.A. Alrowaili. 2024. “Density functional study of electrode material for magnetic tunnel junction designed using Co2TiZ (Z = Ge, Si) Heusler alloys.” Journal of Physics and Chemistry of Solids 187. https://doi.org/10.1016/j.jpcs.2024.111868

53. Sofia Siddique, Shamaz Ahmad, I Zeba, Fakiha Gulzar, M Shakil, SSA Gillani. 2023. “Static isotropic pressure induced semiconductor–metal transition and its impact on structural, electronic, elastic, mechanical and optical properties of SrCeO3.” The European Physical Journal Plus 138. https://doi.org/10.1140/epjp/s13360-023-04474-4

54. S.S.A. Gillani and Shamaz Ahmad and Saqib Jabbar and I. Zeba and M. Shakil and Waris Ali. 2023. “Enhanced structural, electronic, optical, elastic and mechanical properties of SrCeO3 with Mg and Th substitution for optoelectronic applications: A computational approach.” Materials Today Communications 35. https://doi.org/10.1016/j.mtcomm.2023.106278

55. Nooria Abbas and I. Zeba and M. Shakil and Fakiha Gulzar and Riaz Ahmad and S.S.A. Gillani. 2023. “Cubic to pseudo-cubic tetragonal phase transformation with Mg, Ca, and Be doping and its impact on optoelectronic, elastic and mechanical properties of SrHfO3.” Journal of Physics and Chemistry of Solids 177. https://doi.org/10.1016/j.jpcs.2023.111279

56. Liaqat, Maira and Riaz, Khalid Nadeem and Iqbal, Tahir and Nabi, Ghulam and Rizwan, Muhammad and Shakil, M. 2023. “Fabrication of novel BiVO4/Bi2O3 heterostructure with superior visible light induced photocatalytic properties.” Nanotechnology 34. 10.1088/1361-6528/ac9738

57. Mudassar Maraj and Ghulam Nabi and Muhammad Tanveer and Sajad Hussain and Wenwang Wei and Muhammad Shakil and Muhammad Isa Khan and Tahir Iqbal and Wajid Ali and Wenhong Sun. 2023. “Controlled synthesis of GaN square shape nanorods: Their excellent electronic and optical properties for optoelectronics applications.” Journal of Luminescence 253. https://doi.org/10.1016/j.jlumin.2022.119474

58. Gillani, S S A and Awais, M and Atif, M and Zeba, I and Shakil, M and Ahmad, Riaz. 2023. “Computational investigation to explore the effects of metals (Mg, Ca, Sr) doping on phase transition, electronic band structure and their repercussions on optical, elastic and mechanical properties of BaThO3.” Physica Scripta 98. 10.1088/1402-4896/aca6af

59. M. Saleem and M. Shakil. 2023. “Determination of tunnelling magneto resistance of magnetic tunnel junction designed using Co2TiAl Heusler alloy with MgO spacer layer.” Physica B: Condensed Matter 649. https://doi.org/10.1016/j.physb.2022.414458

60. M. Shakil and Usama Inayat and Maria Ashraf and Muhammad Tanveer and S.S.A. Gillani and A. Dahshan. 2023. “Photocatalytic performance of novel zinc ferrite/copper sulfide composites for the degradation of Rhodamine B dye from wastewater using visible spectrum.” Optik 272. https://doi.org/10.1016/j.ijleo.2022.170353

61. Khadijah Mohammedsaleh Katubi and M. Zafar and Seemab Fatima Tufail and M. Shakil and Shabbir Ahmed and Z.A. Alrowaili and M.S. Al-Buriahi. 2023. “Structural, elastic, thermodynamic, electronic and magnetic characteristics of FeNbScZ (Z = al, Ga, Ge, Si) heusler alloys: A DFT study.” Physica B: Condensed Matter 650. https://doi.org/10.1016/j.physb.2022.414550

62. M Shakil, Usama Inayat, M Tanveer, G Nabi, SSA Gillani, M Rafique, NH Tariq, A Shah, A Mahmood. 2023. “NiO and Ag–Cd co-doped NiO nanoparticles: study of photocatalytic degradation of rhodamine B dye for wastewater treatment.” International Journal of Environmental Science and Technology 20. https://doi.org/10.1007/s13762-022-04101-2

63. Muhammad {Isa Khan} and Iqra Ashfaq and Abdul Majid and Muhammad Shakil and Noor {ul ain}. 2023. “Computational designing of Au-decorated buckled bismuthene and its application as a humidity gas sensor.” Materials Chemistry and Physics 295. https://doi.org/10.1016/j.matchemphys.2022.127174

64. M. Shakil and Abdul Rehman and Ghulam Nabi and M.Tanveer and S.S.A. Gillani and M.S. Al-Buriahi and Nissren Tamam and Z.A. Alrowaili. 2023. “A theoretical investigation of two-dimensional Antimonene/ZnSe heterostructure for photocatalytic water splitting: A DFT study.” Physica B: Condensed Matter 670. https://doi.org/10.1016/j.physb.2023.415389

65. Khadijah Mohammedsaleh Katubi, M Shakil, Huma Pervaiz, SSA Gillani, MA Gadhi, Shabbir Ahmad, MS Al-Buriahi. 2023. “Comprehensive computational study of phase stability, half metallicity, elastic and thermal properties of Fe based quaternary Heusler alloys for spintronics applications.” Indian Journal of Physics 97. https://doi.org/10.1007/s12648-023-02606-1

66. M. Shakil and Iram Shehzadi and S.S.A. Gillani and M.S. Al-Buriahi and Khadijah {Mohammedsaleh Katubi} and Z.A. Alrowaili. 2023. “GeSe/MoS2 van der Waal heterostructure a potential photocatalyst candidate for overall water splitting: A DFT study.” Physica B: Condensed Matter 663. https://doi.org/10.1016/j.physb.2023.415008

67. Muhammad Isa Khan and Muhammad Hassan and Abdul Majid and Muhammad Shakil and Muhammad Rafique. 2023. “DFT perspective of gas sensing properties of Fe-decorated monolayer antimonene.” Applied Surface Science 616. https://doi.org/10.1016/j.apsusc.2023.156520

68. S. S. A. Gillani and Iqra Ahmed and I. Zeba and M. Shakil and Riaz Ahmad. 2022. “First-principles calculations to investigate structural phase transformation to semi-conductor–metal transition and their impact on optical properties in lead titanium oxynitrate.” Molecular Simulation 48. 10.1080/08927022.2022.2078816

69. Khan, Muhammad Isa and Anwar, Maida and Majid, Abdul and Shakil, Muhammad and Rizwan, Muhammad. 2022. “Computational Studies of Super-B as Anodes for AM (Li, Na, and K) Ion Batteries.” Journal of The Electrochemical Society 169. 10.1149/1945-7111/ac8ee6

70. Rizwan Ahmed and Ghulam Nabi and Faisal Ali and Faiza Naseem and Muhammad {Isa Khan} and Tahir Iqbal and Muhammad Tanveer and Qurat-ul-Aain and Wajid Ali and Naeem {Shahzad Arshad} and Anum Naseem and Mudassar Maraj and Muhammad Shakil. 2022. “Controlled growth of Mo-Doped NiO nanowires with enhanced electrochemical performance for supercapacitor applications.” Materials Science and Engineering: B 284. https://doi.org/10.1016/j.mseb.2022.115881

71. M. Awais and I. Zeba and S.S.A. Gillani and M. Shakil and Muhammad Rizwan. 2022. “First-principles calculations to investigate band gap of cubic BaThO3 with systematic isotropic external static pressure and its impact on structural, elastic, mechanical, anisotropic, electronic and optical properties.” Journal of Physics and Chemistry of Solids 169. https://doi.org/10.1016/j.jpcs.2022.110878

72. Muhammad Saleem and M. Shakil. 2022. “A comprehensive investigation of structural and magnetic phase stability, electronic, magnetic and thermoelectric properties of Co2FeZ (Z = Al, Ga, Si, Ge, S, Se and Te) Full Heusler alloys.” Solid State Communications 355. https://doi.org/10.1016/j.ssc.2022.114947

73. S. S. A. Gillani and Musaddaq Mukhtar and I. Zeba and M. Shakil and Tousif Hussain and Riaz Ahmad. 2022. “Systematic study of phase transformation, wide-to-narrow electronic band transition and optical properties of barium zirconium Oxynitrate: Ab initio calculations.” Molecular Physics 120. 10.1080/00268976.2022.2049386

74. Shakil, Muhammad and Rehman, Abdul and Khan, Muhammad Isa and Gillani, S S A and Zafar, Muhammad and Gadhi, Muhammad Asghar and Rafique, Muhammad and Alrowaili, Z A and Mahmoud, Zakaria M M and Al-Buriahi, M S. 2022. “Theoretical investigation of structural, topological, mechanical and thermal behavior of SrPtS and BaPtS Heusler alloys.” Physica Scripta 97. 10.1088/1402-4896/ac64cf

75. Muhammad Shakil, Alaelddin Fuad Yousif Mohammed, Rajakumar Arul, Ali Kashif Bashir, Jun Kyun Choi. 2022. “A novel dynamic framework to detect DDoS in SDN using metaheuristic clustering.” Transactions on Emerging Telecommunications Technologies 33. https://doi.org/10.1002/ett.3622

76. M. Tanveer and Iqra Nisa and Ghulam Nabi and M. Shakil and Syed Khalid and M.A. Qadeer. 2022. “Enhanced structural, optical, and photocatalytic activity of novel Cd–Zn co-doped Mg0.25 Fe1.75O4 for degradation of RhB dye under visible light irradiation.” Ceramics International 48. https://doi.org/10.1016/j.ceramint.2022.02.079

77. Muhammad Isa and Iqra Ashfaq and Abdul Majid and Muhammad Shakil and Tahir Iqbal. 2022. “A DFT study of silver decorated bismuthene for gas sensing properties and effect of humidity.” Materials Science in Semiconductor Processing 145. https://doi.org/10.1016/j.mssp.2022.106635

78. M. Shakil and Halima Sadia and Muhammad Isa Khan and S.S.A. Gillani and M. Asghar Gadhi and Imed Boukhris. 2022. “Determination of structural stability, elastic, thermal and half metallic behavior of CoZrVZ (Z = Al, Ga, In, Sn) quaternary Heusler alloys: A DFT study.” Physica B: Condensed Matter 625. https://doi.org/10.1016/j.physb.2021.413524

79. M Zafar, Tania Abbas, M Shakil, SSA Gillani, M Rizwan, Hafsa Arshad, Shabbir Ahmed. 2022. “Theoretical investigations of magnetic properties and mechanical stability of quaternary heusler compounds FeYCrZ (Z= Al, Ga, Ge, and Si): a spin gapless semiconductor.” Journal of Superconductivity and Novel Magnetism 35. https://doi.org/10.1007/s10948-021-06027-1

80. M Shakil, Memoona Kousar, SSA Gillani, M Rizwan, Hafsa Arshad, M Rafique, M Zafar. 2022. “First principle computation of half metallicity and mechanical properties of a new series of half Heusler alloys KMnZ (Z?=?B, Si, Ge, As) for spintronics.” Indian Journal of Physics 96. https://doi.org/10.1007/s12648-020-01967-1

81. M. Shakil and Usama Inayat and N.R. Khalid and Muhammad Tanveer and S.S.A. Gillani and N.H. Tariq and Attaullah Shah and Arshad Mahmood and A. Dahshan. 2022. “Enhanced structural, optical, and photocatalytic activities of Cd–Co doped Zn ferrites for degrading methyl orange dye under irradiation by visible light.” Journal of Physics and Chemistry of Solids 161. https://doi.org/10.1016/j.jpcs.2021.110419

82. SSA Gillani, Uzma Ashraf, I Zeba, M Shakil, M Rafique, Riaz Ahmad, Asma Maqsood. 2021. “Phase stability, band gap engineering and optical response of Li-, Be- and Mg-doped SrZrO3 perovskite: Theoretical perspective with GGA-PBE.” The European Physical Journal Plus 136. https://doi.org/10.1140/epjp/s13360-021-02084-6

83. Muhammad Rafique and Muhammad Sohaib and Rabbia Tahir and M. Bilal Tahir and N.R. Khalid and M. Shakil and S.S.A. Gillani and M. Isa Khan and Hussein Alrobei and Khurram Shahzad and Arshid Mahmood Ali and Shabbir Muhammad. 2021. “Novel, facile and first time synthesis of zinc oxide nanoparticles using leaves extract of Citrus reticulata for photocatalytic and antibacterial activity.” Optik 243. https://doi.org/10.1016/j.ijleo.2021.167495

84. Muhammad Roman and S.S.A. Gillani and Sidra Farid and M. Shakil and Riaz Ahmad and Muhammad Zahir Iqbal and Mian Muhammad Faisal and Iqra Ahmed and Shahid Alam. 2021. “Exalted redox frameworks of Cu-MOF/polyaniline/RGO based composite electrodes by integrating silver nanoparticles as a catalytic agent for superior energy featured supercapatteries.” Electrochimica Acta 400. https://doi.org/10.1016/j.electacta.2021.139489

85. S. S. A. Gillani and Nisar Fatima and I. Zeba and M. Shakil and R. Kiran and M. B. Tahir and Muhammad Rizwan and Riaz Ahmad and A. Jawad. 2021. “Static isotropic pressure induced ultra-wide band gap response of NaCaF3 fluoro-perovskite and its repercussions on optical properties: ab initio calculation.” Molecular Simulation 47. 10.1080/08927022.2021.1992406

86. I. Zeba and Warda Batool and Asma Maqsood and M. Shakil and M. B. Tahir and Riaz Ahmad and S. S. A. Gillani. 2021. “Structural phase transformation, insulator to semiconductor transition by Be/Sr doping and impact on optical properties of KMgF3 fluro-perovskite.” Molecular Physics 119. 10.1080/00268976.2021.1959661

87. M Shakil, Anam Naz, I Zeba, SSA Gillani, M Rafique, Shabbir Ahmed, M Zafar. 2021. “Structural and Magnetic Behavior of MoS2 on Doping of Transition Metals: a DFT Study.” Journal of Superconductivity and Novel Magnetism 34. https://doi.org/10.1007/s10948-021-06074-8

88. M Shakil, Halima Sadia, SSA Gillani, M Shahid, M Rizwan, MA Gadhi, A Dahshan, Hussein Alrobei. 2021. “Computation of Structural, Mechanical, Thermal, and Magnetic Characteristics of Newly Designed Quaternary Heusler Alloys CoNbCrZ (Z?=?Al, Ga, Si, Ge).” Journal of Superconductivity and Novel Magnetism 34. https://doi.org/10.1007/s10948-021-06066-8