2022

1. Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Arshad, Tariq Mahmood, Journal of Molecular Modeling, 2022, 28(12), 395 , 

2. Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals doping: A DFT study, Muhammad Rashid, Junaid Yaqoob, Nida Khalil, Rashida Jamil, Muhammad Usman Khan, Mazhar Amjad Gilani, Materials Science in Semiconductor Processing, 2022, 15, 107007. 

3. Surface Functionalization of Si6Li6 Cluster with Superalkalis to Achieve High Nonlinear Optical Response: A DFT Study, Faiqa Khaliq, Aqsa Afzaal, Sobia Tabassum, Tariq Mahmood, Khurshid Ayub, Asim Laeeq Khan, Muhammad Yasin, Mazhar Amjad Gilani, Colloids and Surfaces A: Physicochemical and Engineering Aspects,  2022, 653, 129985.

4. Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O2 Bond: A Key Step in Water Splitting Reactions, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Shabbir Muhammad, and Tariq Mahmood, ACS Omega, 2022, 24, 20800-20808. 

5. Exploring the potential of highly selective deep eutectic solvents (DES) based membranes for dehydration of butanol via pervaporation, Abu Bakar Sikander, Tanzila Anjum, Asim Laeeq Khan, Mazhar Amjad Gilani, Arsalan Ahmad Raja, Muhammad Yasin, Chemosphere, 2022, 305, 135480.

6. Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO response, Misbah Asif, Hasnain Sajid, Mazhar Amjad Gilani, Khurshid Ayub, Tariq Mahmood, Vacuum, 2022, 203, 111301. 

7. Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study, Rehana Bano, Sabir Hussain, Muhammad Arshad, Abdul Rauf, Tariq Mahmood, Khurshid Ayub, Mazhar Amjad Gilani, Physica B: Condensed Matter, 2022, 641, 414088. 

8. Computational study of 2N-atom functionalized corannulene by alkali metals doping: Towards the development of highly efficient nonlinear optical materials, Rabia Nazir, Junaid Yaqoob, Muhammad Usman Khan, Mazhar Amjad Gilani, Riaz Hussain, Muhammad Usman Alvi,  Muhammad Rashid, Mohammed A. Assiri, Muhammad Imran, Physica B: Condensed Matter, 2022, 640, 414041.  

9. One pot synthesis of UiO-66@IL compositefor abrication of CO2 selective mixed matrix membranes, Zain Iqbal, Zufishan Shamair, Muhammad Usman, Mazhar Amjad Gilani, Muhammad Yasin, Sidra Saqib, Asim Laeeq Khan, Chemosphere, 2022, 303, 135122.

10. Ab initio study for superior sensitivity of graphyne nanofake towards nitrogen halides over ammonia, Hasnain Sajid, Sidra Khan, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood, Umar Farooq, Mohammed Salim Akhter, Journal of Molecular Modeling, 2022, 28, 6, 1-11.

11. Mixed superalkalis are a better choice than pure superalkalis for B12N12 nanocages to design high-performance nonlinear optical materials, Rehana Bano, Khurshid Ayub, Tariq Mahmood, Muhammad Arshad, Ahsan Sharif, Sobia Tabassum and Mazhar Amjad Gilani, Dalton Transactions, 2022, 51, 8437-8453.

12. A DFT investigation on theranostic potential of alkaline earth metal doped phosphorenes for ifosfamide anti-cancer drug, Hira Karim, Shahnaz, Madeeha Batool, Mustansara Yaqub, Muhammad Saleem, Mazhar Amjad Gilani, Sobia Tabassum, Applied Surface Science, 2022, 596, 153618.

13. Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study, Javaria Naeem, Rehana Bano, Khurshid Ayub, Tariq Mahmood, Sobia Tabassum, Anam Arooj, Mazhar Amjad Gilani, Journal of Science: Advanced Materials and Devices, 2022, 7, 100457.

14. Electrochemical sensing of heptazine graphitic C3N4 quantum dot for chemical warfare agents; a quantum chemical approach, Sana Qureshi, Misbah Asif, Hasnain Sajid, Mazhar Amjad Gilani, Khurshid Ayub, Muhammad Arshad, Tariq Mahmood, Materials Science in Semiconductor Processing, 2022, 148, 106753.

15. Solvothermal synthesis, crystal structure, thermal, magnetic properties and DFT computations of a Ytterbium(III) complex derived from pyridine-2,6-dicarboxylic acid, Shahzad Sharif, Maham Saeed, Necmi Dege, Rehana Bano, Mazhar Amjad Gilani, Onur Şahin, Saeed Ahmad, Ayoub Rashid Ch, Journal of Molecular Structure, 2022, 1260, 132877.

16. Synthesis, characterization, and computational study of copper bipyridine complex [Cu (C₁₈H₂₄N₂) (NO₃)₂] to explore its functional properties, Saleh S. Alarfaji, Sajjad Hussain, Abdullah G. Al-Sehemi, Shabbir Muhammad, Islam Ullah Khan, Faiz Rabbani, Mazhar Amjad Gilani, Hamid Ullah, Zeitschrift für Naturforschung, 2022, 77, 5-6, 241-251.

17. Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6, Naveen Kosar, Laraib Zari, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood, Surfaces and Interfaces, 2022, 31, 102044.

18. DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications, Tayyaba Murtaza, Naveen Kosar, Mazhar Amjad Gilani, Khurshid Ayub, Khizar Hussain Shah, Tariq Mahmood, Materials Science in Semiconductor Processing, 2022, 145, 106651.

19. First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via h-g-C3N4 quantum dot, Sana Qureshi, Misbah Asif, Hasnain Sajid, Mazhar Amjad Gilani, Khurshid Ayub, Tariq Mahmood, Surfaces and Interfaces, 2022, 30, 101913. 

20. Shedding Light on the Second Order Nonlinear Optical Responses of Commercially Available Acidic Azo Dyes for Laser Applications, Muhammad Fahid Asif, Rehana Bano, Robina Farooq, Shabbir Muhammad, Tariq Mahmood, Khurshid Ayub, Sobia Tabassum, and Mazhar Amjad Gilani, Dyes and Pigments, 2022, 202, 110284.

21. DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases, Hasnain Sajid, Sabir Ali Siddique, Ejaz Ahmed, Muhammad Arshad, Mazhar Amjad Gilani, Abdul Rauf, Muhammad Imran, Tariq Mahmood, Computational and Theoretical Chemistry, 2022, 1211, 113694.

22. Ultrasonic assisted synthesis of Zn(II) 2D coordination polymer and 4-nitroaniline photoluminescence sensing manifestation through DFT Studies, Madiha Riasat, Shahzad Sharif, Shazia Khurshid, Sidra Farid, Rehana Bano, Mazhar Amjad Gilani, Onur Şahin & Fouzia Perveen, Journal of Coordination Chemistry, 2022, 1-17.

23. Separation of Carbon Dioxide by Potassium Carbonate based Supported Deep Eutectic Liquid Membranes: Influence of Hydrogen Bond Donor, Usman Saeed, Asad Ullah Khan, Asim Laeeq Khan, Mazhar Amjad Gilani, Muhammad Roil Bilad, Journal of Membrane Science and Research, 2022, 8, 526587.

24. Synergy of high permeability and selectivity of superbase/choline chloride/urea solution impregnated membranes for CO2 capture, Manzar Ishaq, Mazhar Amjad Gilani, Ifra Arshad, Muhammad Roil Bilad, Faizan Ahmad, Asim Laeeq Khan, Carbon Capture Science & Technology, 2021, 1, 100019.

25. Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach, Naila Sattar, Hasnain Sajid, Sobia Tabassum, Khurshid Ayub, Tariq Mahmood, Mazhar Amjad Gilani, Science of The Total Environment, 2022, 824,153858.

26. Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insight, Junaid Yaqoob, Tariq Mahmood, Khurshid Ayub, Sobia Tabassum, Ather Farooq Khan, Shagufta Perveen, Jucai Yang & Mazhar Amjad Gilani, The European Physical Journal Plus, 2022, 137, 233.

27. Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-π-acceptor (D-π-A) quantum dots, Misbah Asif, Hasnain Sajid, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood, Polyhedron, 2022, 215, 115695. 

28. Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices, Rehana Bano, Muhammad Arshad, Tariq Mahmood, Khurshid Ayub, Ahsan Sharif, Sobia Tabassum, Mazhar Amjad Gilani, Materials Science in Semiconductor Processing, 2022, 143, 106518.

29. Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations, Sabir Ali Siddique, Hasnain Sajid, Mazhar Amjad Gilani, Ejaz Ahmed, Muhammad Arshad, Tariq Mahmood, Computational and Theoretical Chemistry, 2022, 1209, 113430. 

30. Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor, Sehrish Sarfaraz, Muhammad Yar, Muhammad Ans, Mazhar Amjad Gilani, Ralf Ludwig, Muhammad Ali Hashmi, Masroor Hussain, Shabbir Muhammad and Khurshid Ayub, RSC Advances, 2022, 12, 3909.

31. A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials, Rehana Bano, Maria Asghar, Khurshid Ayub, Tariq Mahmood, Javed Iqbal, Sobia Tabassum, Rozalina Zakaria and Mazhar Amjad Gilani, Frontiers in Materials, 2022.

32. Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome, Naveen Kosar, Hira Tahir, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran, Tariq Mahmood, Materials Science in Semiconductor Processing, 2022, 138, 106269.

33. A systematic investigation of structural growth patterns and electronic properties of [LuGen]+/0 and [Gen+1]+/0 (n = 1–17) nanoalloy clusters, Zhaofeng Yang, Zhenzhu Cao, Rehana Bano, Jucai Yang, Mazhar Amjad Gilani, Materials Today Communications, 2022, 30, 103018.