2021

1. 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.

2. 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.

3. Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome. Hasnain Sajid, Misbah Asif, Khurshid Ayub, Mazhar Amjad Gilani, Mohammed Salim Akhter, Tariq Mahmood, Surfaces and Interfaces, 2021, 27, 101587.

4. Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6        Organometallics as Electrides and High-Performance NLO Materials, Sunaina Wajid, Naveen Kosar, Faizan Ullah, Mazhar Amjad Gilani, Khurshid Ayub, Shabbir Muhammad, and Tariq Mahmood, ACS Omega, 2021, 6, 44, 29852–29861

5. C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach, Faizan Ullah, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran, Tariq Mahmood, Computational and Theoretical Chemistry, 2021, 1206, 113470.

6. Exploring the interaction of ionic liquids with Al12N12 and Al12P12 nanocages for better electrode-electrolyte materials in super capacitors, Palwasha Khan, Muhammad Jamshaid, Sobia Tabassum Shagufta Perveen, Tariq Mahmood, Khurshid Ayub, Jucai Yang, Mazhar Amjad Gilani, Journal of Molecular Liquids, 2021, 344, 117828.

7. Supported Deep Eutectic Liquid Membranes with Highly Selective Interaction Sites for Efficient CO2 Separation, Usman Saeed, Asim Laeeq Khan, Mazhar Amjad Gilani, Muhammad Roil Bilad, Asad Ullah Khan, Journal of Molecular Liquids, 2021, 117509.

8. Face specific doping of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane with superalkalis and alkaline earth metals leads to enhanced static and dynamic NLO responses. Rehana Bano, Muhammad Arshad, Tariq Mahmood, Khurshid Ayub, Ahsan Sharif, Shagufta Perveen, Sobia Tabassum, Jucai Yang, Mazhar Amjad Gilani, Journal of Physics and Chemistry of Solids, 2021, 110361.

9. An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight.  Rabia Nazir, Junaid Yaqoob, Muhammad Usman Khan, Mazhar Amjad Gilani, Muhammad Usman Alvi, Riaz Hussain, Ghulam Mustafa, Mohammed Mujahid Alam, and Muhammad Imran, Computational and Theoretical Chemistry, 2021, 113430.

10. A Systematic and Comparative Analysis of Four Major Classes of DFT Functionals to Compute Linear and Nonlinear Optical Properties of Benchmark Molecules, Alina Waheed, Shabbir Muhammad, Mazhar Amjad Gilani, Muhammad Adnan, and Zouhaier Aloui, Journal of Computational Biophysics and Chemistry, 2021, 20, 517-528.

11. Exploring the potential of highly selective Alkanolamine containing Deep Eutectic Solvents based supported liquid membranes for CO2 Capture, Manzar Ishaq, Mazhar Amjad Gilani, Muhammad Roil Bilad, Faizan Ahmad, Arsalan Ahmad Raja, Zobila Muhammad Afzal, Asim Laeeq Khan, Journal of Molecular Liquids, 2021, 340, 117274.

12. Theoretical and experimental investigation of CO2 capture through choline chloride based supported deep eutectic liquid membranes, Manzar Ishaq, Mazhar Amjad Gilani, Faizan Ahmad, Zobila Muhammad Afzal, Ifra Arshad, Muhammad Roil Bilad, Khurshid Ayub, Asim Laeeq Khan, Journal of Molecular Liquids, 2021, 335, 116234. 

13. First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stability, Faiqa Khaliq, Khurshid Ayub, Tariq Mahmood, Shabbir Muhammad, Sobia Tabassum, Mazhar Amjad Gilani, Materials Science in Semiconductor Processing, 2021, 135,106122.

14. Supported liquid membranes comprising of choline chloride based deep eutectic solvents for CO2 capture: Influence of organic acids as hydrogen bond donor, Usman Saeed, Asim Laeeq Khan, Mazhar Amjad Gilani, Muhammad Roil Bilad, Asad Ullah Khan, Journal of Molecular Liquids, 2021, 335, 116155. 

15. Theoretical exploration of global minima, magnetism, structural stability and growth pattern of holmium-doped silicon HoSin0/- (n = 10–18) nanoclusters, Xueyan Dong, Jucai Yang, Mazhar Amjad Gilani, International Journal of Quantum Chemistry, 2021.

16. Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response, Saima Khan, Mazhar Amjad Gilani, Sajida Munsif, Shabbir Muhammad, Ralf Ludwig, Khurshid Ayub, Journal of Molecular Graphics and Modelling, 2021, 106, 107935.

17. Impact of even number of alkaline earth metal doping on the NLO response of C20 nanocluster; a DFT outcome, Naveen Kosar, Hira Tahir, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Arshad, Tariq Mahmood, Computational and Theoretical Chemistry, 2021, 1204, 113386. 

18. Electrochemical Sensing Behavior of Graphdiyne Nanoflake Toward Uric Acid; A Quantum Chemical Approach, Misbah Asif, Hasnain Sajid, Khurshid Ayub, Mazhar Amjad Gilani, Mohammed Salim Akhter, and Tariq Mahmood, 2021.

19. Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation, Palwasha Khan, Tariq Mahmood, Khurshid Ayub, Sobia Tabassum, Mazhar Amjad Gilani, Optics & Laser Technology, 2021, 142, 107231. 

20. Influence of bi-alkali metals doping over Al12N12 nanocage on stability and optoelectronic properties: A DFT investigation, Muhammad Sohail, Faiqa Khaliq, Tariq Mahmood, Khurshid Ayub, Sobia Tabassum, Mazhar Amjad Gilani, Radiation Physics and Chemistry, 2021, 184,109457.

21. A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability, Rimsha Baloach, Khurshid Ayub, Tariq Mahmood, Anila Asif, Sobia Tabassum & Mazhar Amjad Gilani, Journal of Inorganic and Organometallic Polymers and Materials, 2021, 1-15.

22. Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole, Misbah Asif, Hasnain Sajid, Faizan Ullah, Sidra Khan, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Arshad, Mohammed Salim Akhter, Tariq Mahmood, Computational and Theoretical Chemistry, 2021, 113221.

23. Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability, Faiqa Khaliq, Tariq Mahmood, Khurshid Ayub, Sobia Tabassum, Mazhar Amjad Gilani, Polyhedron, 2021, 200, 115145.

24. Highly CO2 selective mixed matrix membranes of polysulfone based on hetaryl modified SBA-16 particles, Farah Suhail, Madeeha Batool, Asma Tufail Shah, Sobia Tabassum, Asim Laeeq Khan, Mazhar Amjad Gilani, Separation and Purification Technology, 2021, 258, 117999.

25. Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials, Naveen Kosar, Hira Tahir, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood, Journal of Physics and Chemistry of Solids, Journal of Physics and Chemistry of Solids, 2021, 109972.

26. Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response, Annum Ahsan, Saima Khan, Mazhar Amjad Gilani, Khurshid Ayub, RSC Advances, 2021, 11, 1569-1580