2024
1. Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix [4] arenes, Khalil, Khalida, Ralf Ludwig, Ammar M. Tighezza, Khurshid Ayub, Tariq Mahmood, and Mazhar Amjad Gilani, (2024), Physical Chemistry Chemical Physics, 26(8), 6794-6805.
2. Efficient hydrogen splitting via single atom catalysts supported on Zn12O12 nanocage for sustainable clean fuel production, Hussain, Ali, Muhammad Yar, Rayed S. Alshareef, Tariq Mahmood, Khurshid Ayub, R. Nawaz, Muhammad Yasin, and Mazhar Amjad Gilani, (2024), International Journal of Hydrogen Energy, 58, 806-821.
3. Face specific superalkali doped corannulene complexes with significant electronic and nonlinear optical responses, Bano, Rehana, Nadia Nawaz, Muhammad Arshad, Abdul Rauf, Tariq Mahmood, Khurshid Ayub, Rayed S. Alshareef, Muhammad Yasin, R. Nawaz, and Mazhar Amjad Gilani, (2024) Optical and Quantum Electronics, 56(2), 204.
4. A rational design of covalent organic framework supported single atom catalysts for hydrogen evolution reaction: a DFT study Younas, Maria, Muhammad Yar, Hamad AlMohamadi, Tariq Mahmood, Khurshid Ayub, Asim Laeeq Khan, Muhammad Yasin, and Mazhar Amjad Gilani. International Journal of Hydrogen Energy, (2024).
5. Transition metal loaded carbon penta-belt SACs for hydrogen and oxygen evolution reactions and identification of systematic DFT method to characterize the main interacting orbital for non-periodic systemAllangawi, Abdulrahman, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran, and Tariq Mahmood, (2024) International Journal of Hydrogen Energy,53, 989-998.
6. Sustainable and green membranes for chemical separations: A review, Naeem, Abeera, Babar Saeed, Hamad AlMohamadi, Mungyu Lee, Mazhar Amjad Gilani, R. Nawaz, Asim Laeeq Khan, and Muhammad Yasin, (2024), Separation and Purification Technology, 126271.
7. A robust and simple non-enzymatic electrochemical sensor based on carbon dots-metal oxide composite for the detection of metronidazole traces in food products, Aslam, Hafiza Khadija, Sehrish Bilal, Sana Mir, Sobia Tabassum, Mazhar Amjad Gilani, Mustansara Yaqub, and Muhammad Asim, (2024), Food Chemistry, 460, 140297.
8. Exploring the Sensing Potential of gC3N4 versus Li/gC3181, 108646. N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study, Asif, Misbah, Naveen Kosar, Hasnain Sajid, Sana Qureshi, Mazhar Amjad Gilani, Khurshid Ayub, Muhammad Arshad et al, (2024), ACS omega, 9(3), 3541-3553.
9. Exploring the potential of hydrophobic deep eutectic solvents for bioethanol separation using DFT and COSMO-RS model, Khan, Palwasha, Muhammad Yasin, Hamad AlMohamadi, Xiangping Zhang, Asim Laeeq Khan, R. Nawaz, and Mazhar Amjad Gilani. , (2024), Journal of Molecular Liquids393, 123665.
10. Harnessing halides: Comparative study of oxide fullerene modifications for sodium ion secondary battery efficiency, Kosar, Naveen, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Arshad, Muhammad Imran, and Tariq Mahmood, (2024), Materials Science in Semiconductor Processing, 181, 108646.
11. Highly active late second-row transition metals loaded B12P12 nanocages as bifunctional single atom catalysts toward hydrogen and oxygen evolution reactions, Allangawi, Abdulrahman, Khurshid Ayub, Mazhar Amjad Gilani, Abdulla Ebrahim, Muhammad Imran, and Tariq Mahmood, (2024), International Journal of Hydrogen Energy, 61, 47-56.
12. Deciphering the impact of superalkali metals [M3O (M = Li, Na, K)] doping on sulflower for enhanced NLO responses with efficient energetic offsets: A density functional theory perspective, Aslam, Ujala, Junaid Yaqoob, Muhammad Usman Khan, Mazhar Amjad Gilani, Abrar Ul Hassan, and Saad M. Alshehri, (2024), Computational and Theoretical Chemistry, 1238, 114742.
13. Mechanistic enhanced cell voltage based on halides doped metal oxide fullerenes for use in Li-ion batteries: Insights from DFT intuition, Kosar, Naveen, Simplice Koudjina, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran, and Tariq Mahmood, (2024), Diamond and Related Materials, 150, 111686.
14. Sensing performance of heptazine-based C3N4 quantum dot toward highly toxic environmental pollutants, amides, and acetyl derivatives, Asif, Misbah, Sana Qureshi, Hasnain Sajid, Naveen Kosar, Mazhar Amjad Gilani, Khurshid Ayub, Muhammad Arshad et al, (2024), Journal of Inorganic and Organometallic Polymers and Materials, 34(1), 79-92.
15. Alkali metal-doped C20 fullerene sensors for COVID-19 biomarker detection: DFT insights into naked-eye and infrared techniques. Ejaz, Muhammad, Hamad AlMohamadi, Asim Laeeq Khan, Muhammad Yasin, Tariq Mahmood, Khurshid Ayub, Sobia Tabassum, and Mazhar Amjad Gilani, (2024), Diamond and Related Materials, 148, 111523.
16. An innovative and universal dual-signal ratiometric spectro-electrochemical imprinted sensor design for sandwich type detection of anticancer-drug, gemcitabine, in serum samples; cross validation via computational modeling. Khan, Shaista Ijaz, Ayaz Hassan, Rehana Bano, Mazhar Amjad Gilani, Jean Louis Marty, Hongxia Zhang, and Akhtar Hayat, (2024), Talanta, 267, 125233.
17. Simulation-Driven Design and Synthesis of DES-PDMS Membranes for Enhanced Ethanol Pervaporation, Khan, Palwasha, Muhammad Yasin, Asim Laeeq Khan, Hamad AlMohamadi, Xiangping Zhang, Zakawat Ali, Muhammad Zaman, Muhammad Bilal K. Niazi, and Mazhar Amjad Gilani, (2024), ACS Sustainable Chemistry & Engineering,
18. Synergistic utilization of cost-effective glycerophosphate and biologically active zein for innovative minimally invasive smart thermo-responsive hydrogels for potential hard tissue engineering applications, din Khan, Moiz U., Aqsa Afzaal, Mazhar Amjad Gilani, Shagufta Perveen, Faiza Sharif, Anila Asif, Abrar Faisal, Muhammad Shahid Nazir, Olivier Huck, and Sobia Tabassum, (2024), Smart,Materials and Structures 33(8), 085007.
19. Investigating the potential of monocyclic B9N9 and C18 rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study. Niamat, Yumna, Junaid Yaqoob, Muhammad Usman Khan, Riaz Hussain, Mazhar Amjad Gilani, Abrar Ul Hassan, and Tansir Ahamad , (2024),Journal of Molecular Modeling, 30(8), 245.
20. Transition metal-modified 1-Azahomocubane dimers: Designed catalysts for enhanced hydrogen and oxygen evolution reactions via first-principles calculations. Biju, Shimna, Abdulrahman Allangawi, Remabai Balachandran, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran, and Tariq Mahmood, (2024), International Journal of Hydrogen Energy, 77, 906-914.
21. Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds. Kosar, Naveen, Saba Kanwal, Hasnain Sajid, Khurshid Ayub, Mazhar Amjad Gilani, Khalid Elfaki Ibrahim, Mansour K. Gatasheh, Y. Sheena Mary, and Tariq Mahmood, (2024), Journal of Molecular Graphics and Modelling, 126, 108646.
22. Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness. Yaqoob, Junaid, Hamad AlMohamadi, Asim Laeeq Khan, Muhammad Yasin, Tariq Mahmood, Khurshid Ayub, Farooq Anwar, Khurram Saleem Joya, and Mazhar Amjad Gilani, (2024), RSC advances, 14(42), 31021-31035.
23. Industrial waste gases as a resource for sustainable hydrogen production: Resource availability, production potential, challenges, and prospects. Fatimah, M., Qyyum, M. A., Lee, M., Alshareef, R. S., Aslam, M., Saeed, B., ... & Yasin, M, (2024), Carbon Capture Science & Technology, 12, 100228.
24. Electrochemical properties of lithium metal doped C60 fullerene for battery applications, Kosar, Naveen, Moneeba Asgar, Tariq Mahmood, Khurshid Ayub, Hasnain Sajid, Munirah D. Albaqami, and Mazhar Amjad Gilani, (2024), Materials Science in Semiconductor Processing, 175, 108256.
25. Eco-friendly development of intrinsically antibacterial and mechanically robust self-healing hydrogels using alginate and oval proteins: Advancing periodontitis treatment. Bashir, Fakhira, Aqsa Afzaal, Mazhar Amjad Gilani, Muhammad Saleem, Shagufta Perveen, Ahmad Junaid Ashraf, Olivier Huck, and Sobia Tabassum, (2024), European Polymer Journal, 220, 113423.
26. Enhancing water purification efficiency with zirconium-mercaptosuccinic acid metal-organic framework integrated mixed matrix membranes: Synthesis, comprehensive characterization, and performance insights. Kiran, Ameena, Tanzila Anjum, Asim Laeeq Khan, Hamad AlMohamadi, Sana Kiran, Mazhar Amjad Gilani, Muhammad Aslam et al. (2024), Chemical Engineering Research and Design, 211, 9-20.
27. Enhancing butanol separation efficiency in pervaporation with ZIF-8 porous liquid infused mixed matrix membranes. Komal, A., Kasuri, A., Yasin, M., Khan, A. L., Razzaq, A., Alhmohamadi, H., ... & Gilani, M. A. (2024), Chemical Engineering Research and Design, 206, 43-53.
28. Fast and efficient extraction of phenol from aqueous phase using deep eutectic solvents: Experimental and density functional theory investigation for interactions studies. Almas, Muzdalfa, Amir Sada Khan, Saadat Ullah, Asma Nasrullah, Palwasha Khan, Mazhar Amjad Gilani, and Sher Bahadar Khan,(2024), Journal of Molecular Liquids, 404, 124942.
29. Tailoring the donor moieties in TPA‐based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties. Bibi, Shamsa, Aamna Imtiaz, Shabbir Muhammad, Shafiq urRehman, Aijaz Rasool Chaudhry, Abdullah G. Al‐Sehemi, Bakhet Ahmad Alqurashy, and Mazhar Amjad Gilani, (2024), International Journal of Quantum Chemistry, 124(7), e27362.
30. Organic Electride C6O6Li6: A Potential Support for Transition Metal-Doped Single Atom Catalysis toward Hydrogen Evolution Reaction (HER). Allangawi, Abdulrahman, Mahdiya Salman, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran, and Tariq Mahmood, (2024), Physica B: Condensed Matter, 416762.
31. Eco-friendly synthesis of mesoporous bioactive glass ceramics and functionalization for drug delivery and hard tissue engineering applications. Tabassum, Sobia, Muhammad Saqib, Madeeha Batool, Faiza Sharif, Mazhar Amjad Gilani, and Olivier Huck. (2024), Biomedical Materials, 19(3), 035014.
32. Unparalleled single-atom catalytic efficiency of TM@ Al12P12 (TM= Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER). Allangawi, Abdulrahman, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Nadeem S. Sheikh, Muhammad Imran, and Tariq Mahmood, (2024), Inorganic Chemistry Communications, 169, 113014.
33. Enhancing Water Purification by Integrating Titanium Dioxide Nanotubes into Polyethersulfone Membranes for Improved Hydrophilicity and Anti-Fouling Performance. Bilal, Ayesha, Muhammad Yasin, Faheem Hassan Akhtar, Mazhar Amjad Gilani, Hamad Almohamadi, Mohammad Younas, Azeem Mushtaq et al. (2024), Membranes, 14(5), 116.
34. Muhammad, Shabbir, Fatima Sarwar, Sajjad Hussain, Amina Rafique, Akbar Ali, Muhammad Adnan, Mazhar Amjad Gilani, and Zhansheng Lu.. Muhammad, S., Sarwar, F., Hussain, S., Rafique, A., Ali, A., Adnan, M., ... & Lu, Z,(2024), Optical and Quantum Electronics, 56(11), 1850.
35. Elucidating the mechanistic sensing capability of novel tetragonal graphene quantum dot towards tobacco alkaloids: a DFT study. Liaqat, Maria, Junaid Yaqoob, Muhammad Usman Khan, Riaz Hussain, Mazhar Amjad Gilani, Munazza Idrees, Minahil Ishtiaq, Abrar Ul Hassan, and Saad M. Alshehri, (2024), Structural Chemistry, 1-22.
36. Unrivaled single atom catalytic efficiency of Fe@ Mg12O12 toward N2 reduction reaction (NRR) for NH3 generation. Allangawi, Abdulrahman, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran, and Tariq Mahmood. (2024). Physica Scripta, 99(10), 105023.
37. Ultrasensitive detection of histamine in spoiled meat employing silver nanoparticles decorated Perylene: An experimental-computational conjugation. Ashiq, Javaria, Ali Hussain, Mazhar Amjad Gilani, Sara Riaz, and Mian Hasnain Nawaz, (2024), Food Chemistry, 464, 141673.
38. Fast and efficient extraction of phenol from aqueous phase using deep eutectic solvents: Experimental and density functional theory investigation for interactions studies. Almas, Muzdalfa, Amir Sada Khan, Saadat Ullah, Asma Nasrullah, Palwasha Khan, Mazhar Amjad Gilani, and Sher Bahadar Khan, (2024), Journal of Molecular Liquids, 404, 124942.
39. Exploring the Sensing Potential of g-C3N4 versus Li/g-C3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study. Asif, Misbah, Naveen Kosar, Hasnain Sajid, Sana Qureshi, Mazhar Amjad Gilani, Khurshid Ayub, Muhammad Arshad et al. (2024), ACS omega, 9(3), 3541-3553.