2023
Enhanced CO2 separation performance of polysulfone membranes via incorporation of pyrazole modified MCM-41 mesoporous silica as a nano-filler, Farah Suhail, Madeeha Batool, Tanzila Anjum, Asma Tufail Shah, Sobia Tabassum, Asim Laeeq Khan, Hamad AlMohamadi, Mohsin Najam, Mazhar Amjad Gilani, Fuel, 2023, 350, 128840.
Surface engineered mesoporous silica carriers for the controlled delivery of anticancer drug 5-fluorouracil: Computational approach for the drug-carrier interactions using density functional theory, Fozia Rehman, Asif Jamal Khan, Zaib Us Sama, Hussah M Alobaid, Mazhar Amjad Gilani, Sher Zaman Safi, Nawshad Muhammad, Abdur Rahim, Abid Ali, Jiahua Guo, Muhammad Arshad, Talha Bin Emran, Frontiers in Pharmacology, 2023, 14, 1146562.
Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis, Amina Rafique, Shabbir Muhammad, Javed Iqbal, Abdullah G. Al-Sehemi, Mohammad Y. Alshahrani, Khurshid Ayub, Mazhar Amjad Gilani, Journal of Molecular Liquids, 2023, 382, 121904.
First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction, Abdulrahman Allangawi, Mazhar Amjad Gilani, Khurshid Ayub, Tariq Mahmood, International Journal of Hydrogen Energy, 2023, 48 16663-16677.
Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants, Abdulrahman Allangawi, Khadija Alsayed Jalal, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood, Computational and Theoretical Chemistry, 2023, 1222, 114079.
Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight, Misbah Asif, Hasnain Sajid, Khurshid Ayub, Mazhar Amjad Gilani, Naeem Anwar, Tariq Mahmood, Journal of Molecular Graphics and Modelling, 2023, 122, 108469.
Giant NLO response and ultraviolet transparency of superalakalis decorated C6O6Li6 complexes; a DFT perspective, Naveen Kosar, Laraib Zari, Khurshid Ayub, Mazhar Amjad Gilani and Tariq Mahmood, Physica Scripta, 2023, 98, 065909.
Potent heteroaromatic hydrazine based 1,2,4-triazine motifs: synthesis, anti-oxidant activity, cholinesterase inhibition, quantum chemical and molecular docking studies, Kainat Ahmed, Maryam Bashir, Rehana Bano, Muhammad Sarfraz, Hidayat Ullah Khan, Shahnaz Khan, Ahsan Sharif, Amir Waseem, Mazhar Amjad Gilani, Komal Batool , Rabia Idrees, Abdul Rauf, Rahman Shah Zaib Saleem, Muhammad Arshad, Journal of Molecular Structure, 2023, 1284, 135383.
Diamondoid as potential nonlinear optical material by superalkali doping:A first principles study, Rehana Bano, Khurshid Ayub, Tariq Mahmood, Muhammad Arshad, Ahsan Sharif, Sobia Tabassum, Mazhar Amjad Gilani, Diamond & Related Materials, 2023, 135 109826.
First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes, Naveen Kosar, Sunaina Wajid, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood, Chemical Physics, 2023, 570, 111894.
Boron-rich triphenylene COF based electrides having excellent nonlinear optical activity, Misbah Asif, Hasnain Sajid, Sana Qureshi, Mazhar Amjad Gilani, Tariq Mahmood, Khurshid Ayub, Materials Science in Semiconductor Processing, 2023, 160, 107468.
Task-specific polymeric membranes to achieve high gas-liquid mass transfer, Muhammad Tayyab Khalid, Tanzila Anjum, Asim Laeeq Khan, Fahad Rehman, Muhammad Aslam, Mazhar Amjad Gilani, Faheem Hassan Akhtar, Mungyu Lee, In Seop Chang, Muhammad Yasin, Chemosphere, 2023, 313, 137603.
Donor-π-Acceptor N-methyl-4,5-Diazacarbazole Based Ultra-High Performance Organic Solar Cells: A DFT Study, Hasnain Sajid, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood, Energy Technology, 2023, 11, 2201164.
High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective, Abdulrahman Allangawi, Hasnain Sajid, Khurshid Ayub, Mazhar Amjad Gilani, Mohammed Salim Akhter, Tariq Mahmood, Computational and Theoretical Chemistry, 2023, 1220, 113990.
Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex, Naveen Kosar, Maryium Bibi, Faizan Ullah, Mazhar Amjad Gilani, Mohammed Salim Akhter, Khurshid Ayub, Tariq Mahmood, Journal of Inorganic and Organometallic Polymers and Materials, 2022.
Modelling the Nocturnal/Diurnal and Seasonal Real World Absorption Spectra of Polycyclic Aromatic Hydrocarbons and their Derivatives in Two Chinese Polluted Cities, Sahiba Fareed, Sobia Tabassum, Tariq Mahmood, Khurshid Ayub, Asim Laeeq Khan, Muhammad Yasin, Arsalan Ahmad Raja, Mazhar Amjad Gilani, Journal of Environmental Chemical Engineering, 2022, 10, 6, 108912.
NLO properties and electride characteristics of suparalkalis doped all-cis-1, 2, 3, 4, 5, 6-hexafluorocyclohexane complexes, Naveen Kosar, Laraib Zari, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Arshad, Abdul Rauf, Muhammad Ans, Tariq Mahmood, Optik, 2022, 271, 170139.
Alkaline earthides based on 15-crown-5 ether with remarkable NLO response, Annum Ahsan, Sehrish Sarfaraz, Mazhar Amjad Gilani, Tariq Mahmood, Zaheer Ahmad, Khurshid Ayub, The European Physical Journal Plus, 2022, 137, 1149.
Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodology, Afsheen Saba, Fatima Sarwar, Shabbir Muhammad, Mubashar Ilyas, Javed Iqbal, Abdullah G. Al-Sehemi, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Adnan, Journal of Molecular Liquids, 2022, 366, 120234.
Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER), Abdulrahman Allangawi, Tariq Mahmood, Khurshid Ayub, Mazhar Amjad Gilani, Materials Science in Semiconductor Processing, 2023, 153, 107164.