Faculty Profile

Dr. Faizan Ullah
Assistant Professor

Dr. Faizan Ullah joined the Institute of Chemistry, Khwaja Fareed University of Engineering and Information Technology (KFUEIT) as an Assistant Professor of Chemistry in March 2025. He brings extensive expertise in physical and theoretical chemistry, with a focus on sustainable energy materials and catalysis. Dr. Ullah earned his Ph.D. in Chemistry from COMSATS University Islamabad (2023), where his doctoral research centered on "Quantum Chemical Study on Hydrogen Evolution Reaction Through 2D Carbon Surface Supported Single Atom Catalysts." He also holds an M.S. in Chemistry from COMSATS Institute of Information Technology (2018) and a B.S. in Physical Chemistry from the University of Peshawar (2016). Dr. Ullah has established himself as a prolific researcher in computational materials chemistry with numerous publications in high-impact international journals. His work integrates cutting-edge machine learning techniques with quantum mechanical modeling to accelerate the discovery of novel energy materials. His research has been widely cited in the scientific community, reflecting the impact and quality of his contributions. Dr. Ullah is committed to excellence in teaching and research, bringing hands-on experience in high-performance computing, DFT simulations, and AI/ML approaches to KFUEIT. He actively contributes to the scientific community as a peer reviewer for prestigious journals across major publishers including Elsevier, Springer Nature, RSC, and MDPI.

For updated publication list, please visit
https://scholar.google.com/citations?user=jMQi_tMAAAAJ or https://orcid.org/0000-0002-3398-9412

*correspondingauthor, # equalcontribution

33. Faizan Ullah*, Nur Hazimah Binti Zainal Arfan, Khurshid Ayub, Tariq Mahmood, Nadeem S. Sheikh. "Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study." Adsorption, vol. 31, no. 81, 2025.

32. Ayesha Abrar, Qazi Muhammad Ahmed, Farrah Arshad, Nasir Shahzad, Khurshid Ayub, Nadeem S. Sheikh, Tabish Jadoon, Faizan Ullah*. "Enhanced sensitivity in bromochlorodifluoromethane detection: a comparative study of B12N12 and B12P12 nanocages." Adsorption, vol. 31, no. 70, 2025.

31. Philipp Natho, Marco Colella, Annarita Vicenti, Giuseppe Romanazzi, Faizan Ullah, Nadeem Sadiq Sheikh, Andrew J. P. White, Francesco Pasca, Renzo Luisi. "Shifting Lithium Amide-Reactivity to the Radical Domain: Regioselective Radical C-H Functionalization of 3-Iodooxetane for the Synthesis of 1,5-Dioxaspiro[2.3]hexanes." Angewandte Chemie International Edition (Angew. Chem. Int. Ed.), no. e202424346, 2025.

30. Maria Maqbool, Annum Ahsan, Faizan Ullah; Ahmed Lakhani, Nadeem S. Sheikh, Tariq Mahmood, Mazhar Amjad Gilani, Khurshid Ayub. "Finely tuned energy gaps in host-guest complexes: Insights from belt[14]pyridine and fullerene-based nano-Saturn systems." Diamond and Related Materials, vol. 150, no. 111686, 2024.

29. Qazi Muhammad Ahmed, Adil Sultan, Ayesha Abrar, Farrah Arshad, Nasir Shahzad, Khurshid Ayub, Tabish Jadoon, Faizan Ullah*. "Exploring hydrogen storage capabilities of boron nitride nanoring through density functional theory." Energy Storage, vol. 6, no. 1, e590, 2024.

28. Muhammad Aetizaz, Faizan Ullah, Tariq Mahmood, Khurshid Ayub. "Investigating the sensing efficiency of C6O6Li6 for detecting lung cancer-related volatile organic compounds: A computational density functional theory approach." Computational and Theoretical Chemistry, vol. 1232, 2024.

27. Faizan Ullah, Mazhar Amjad Gilani, Muhammad Imran, Khurshid Ayub, Tariq Mahmood. "Potential of first row transition metal decorated graphtriyne quantum dots as single atom catalysts towards hydrogen evolution reaction (HER)." Physica Scripta, vol. 98, no. 11, 115308, 2023.

26. Muhammad Aetizaz, Faizan Ullah, Sehrish Sarfaraz, Tariq Mahmood, Khurshid Ayub. "Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation." RSC Advances, vol. 13, no. 42, pp. 29231–29241, 2023.

25. Uroosa Sohail, Faizan Ullah, Nur Hazimah Binti Zainal Arfan, Malai Haniti Sheikh Abdul Hamid, Tariq Mahmood, Nadeem S. Sheikh, Khurshid Ayub. "Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation." Molecules, vol. 28, no. 10, 2023.

24. Naveen Kosar, Maryium Bibi, Faizan Ullah, Mazhar Amjad Gilani, Mohammed Salim Akhter, Khurshid Ayub, Tariq Mahmood. "Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex." Journal of Inorganic and Organometallic Polymers and Materials, vol. 33, no. 2, pp. 515–528, 2023.

23. Haleema Sadia, Saif Ullah, Faizan Ullah*, Tabish Jadoon. "DFT study about capturing of toxic sulfur gases over cyclic tetrapyrrole." Computational and Theoretical Chemistry, vol. 1219, 2023.

22. Uroosa Sohail, Faizan Ullah, Tariq Mahmood, Shabbir Muhammad, Khurshid Ayub. "Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation." ACS Omega, vol. 7, no. 22, pp. 18852–18860, 2022.

21. Uroosa Sohail, Faizan Ullah, Tariq Mahmood, Khurshid Ayub. "Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight." Materials Science in Semiconductor Processing, vol. 144, 2022.

20. Saif Ullah, Haleema Sadia, Faizan Ullah*, Tabish Jadoon. "Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants." Journal of Molecular Modeling, vol. 28, no. 5, 2022.

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

18. Sunaina Wajid, Naveen Kosar, Faizan Ullah, Mazhar Amjad Gilani, Khurshid Ayub, Shabbir Muhammad, Tariq Mahmood. "Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials." ACS Omega, vol. 6, no. 44, pp. 29852–29861, 2021.

17. Tabish Jadoon, Atazaz Ahsin, Faizan Ullah, Tariq Mahmood, Khurshid Ayub. "Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study." Journal of Molecular Liquids, vol. 341, 2021.

16. Faizan Ullah, Khurshid Ayub, Tariq Mahmood. "High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight." International Journal of Hydrogen Energy, vol. 46, no. 76, pp. 37814–37823, 2021.

15. Tabish Jadoon, Faizan Ullah, Tariq Mahmood, Khurshid Ayub. "Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations." Materials Science in Semiconductor Processing, vol. 134, 2021.

14. Misbah Asif, Hasnain Sajid, Faizan Ullah, Sidra Khan, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Arshad, Mohammed Salim Akhter, Tariq Mahmood. "Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole." Computational and Theoretical Chemistry, vol. 1199, 2021.

13. Faizan Ullah, Sundus Irshad, Saima Khan, Muhammad Ali Hashmi, Ralf Ludwig, Tariq Mahmood, Khurshid Ayub. "Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study." Journal of Physics and Chemistry of Solids, vol. 151, 2021.

12. Shakeel Ahmad, Tariq Mahmood, Matloob Ahmad, Muhammad Nadeem Arshad, Faizan Ullah, Muhammad Shafiq, Sana Aslam, Abdullah M. Asiri. "Synthesis, single crystal X-ray, spectroscopic and computational (DFT) studies 2,1-benzothiazine based hydrazone derivatives." Journal of Molecular Structure, vol. 1230, 2021.

11. Sundus Irshad#, Faizan Ullah#, Saima Khan, Ralf Ludwig, Tariq Mahmood, Khurshid Ayub. "First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A detailed quantum chemical study." Optics & Laser Technology, vol. 134, 2021.

10. Naveen Kosar, Faizan Ullah, Khurshid Ayub, Umer Rashid, Muhammad Imran, Muhammad Naeem Ahmed, Tariq Mahmood. "Theoretical investigation of halides encapsulated Na@B40 nanocages for potential applications as anodes for sodium ion batteries." Materials Science in Semiconductor Processing, vol. 121, 2021.

9. Hasnain Sajid, Faizan Ullah, Sidra Khan, Khurshid Ayub, Muhammad Arshad, Tariq Mahmood. "Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach." RSC Advances, vol. 11, no. 7, pp. 4118–4128, 2021.

8. Hasnain Sajid, Faizan Ullah, Muhammad Yar, Khurshid Ayub, Tariq Mahmood. "Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses." New Journal of Chemistry, vol. 44, no. 38, 2020.

7. Faizan Ullah, Khurshid Ayub, Tariq Mahmood. "Remarkable second and third order nonlinear optical properties of organometallic C6Li6–M3O electrides." New Journal of Chemistry, vol. 44, no. 23, pp. 9822–9829, 2020.

6. Hasnain Sajid, Faizan Ullah, Khurshid Ayub, Tariq Mahmood. "Cyclic versus straight chain oligofuran as sensor: A detailed DFT study." Journal of Molecular Graphics and Modelling, vol. 97, 2020.

5. Faizan Ullah, Naveen Kosar, Asghar Ali, Maria, Tariq Mahmood, Khurshid Ayub. "Alkaline earth metal decorated phosphide nanoclusters for potential applications as high-performance NLO materials; A first principle study." Physica E: Low-dimensional Systems and Nanostructures, vol. 118, 2020.

4. Faizan Ullah, Naveen Kosar, Asghar Ali, Maria, Tariq Mahmood, Khurshid Ayub. "Design of novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response." Optik, vol. 207, 2020.

3. Faizan Ullah, Naveen Kosar, Muhammad Nadeem Arshad, Mazhar Amjad Gilani, Khurshid Ayub, Tariq Mahmood. "Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response." Optics & Laser Technology, vol. 122, 2020.

2. Faizan Ullah, Naveen Kosar, Khurshid Ayub, Tariq Mahmood. "Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study." Applied Surface Science, vol. 483, pp. 1118–1128, 2019.

1. Faizan Ullah, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood. "Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response." New Journal of Chemistry, vol. 43, no. 15, pp. 5727–5736, 2019.

 

Core Research Areas:

1. Computational Materials Chemistry

  • Density Functional Theory (DFT) and ab initio calculations

  • High-performance computing for materials simulation

  • Quantum mechanical modeling of catalytic systems

  • Method development for enhanced computational efficiency

2. Sustainable Energy Materials

  • Single atom catalysis for hydrogen evolution reaction (HER)

  • Novel materials for hydrogen storage applications

  • Electrocatalysis and photocatalysis

  • Alkali-ion battery materials design

3. Machine Learning in Chemistry

  • ML-driven property prediction and materials screening

  • Integration of AI/ML with quantum chemical calculations

  • Automated workflows for high-throughput screening

  • Deep learning applications in molecular design

4. Advanced Materials Design

  • 2D materials (graphyne, graphtriyne, boron nitride)

  • Nonlinear optical materials

  • Nanoclusters and surface chemistry

  • Structure-property relationships

Current Research Focus:

  • Machine learning-assisted design of single atom catalysts for HER

  • Development of novel algorithms for quantum chemical calculations

  • Computational screening of hydrogen storage materials

  • AI-driven prediction of molecular properties

  • HEC IPFP Fellowship (2024)
    Higher Education Commission, Pakistan

  • HEC Indigenous PhD Fellowship (2018)
    Higher Education Commission, Pakistan
    Full scholarship for doctoral studies

  • Machine Learning and AI with Python Certificate (2024)
    HarvardX (CS109xa) Verified certificate in machine earning and data analysis

Professional Memberships:

  • Member, Royal Society of Chemistry (MRSC) – since 2024

  • Member, American Chemical Society (ACS) – since 2024

Peer Review Service:

  • Reviewer of 100+ manuscripts in international journals

  • Regular reviewer for leading publishers including:

    • Elsevier (Int. J. Hydrogen Energy, J. Mol. Liquids, and others)

    • Springer Nature (Scientific Reports, BMC Chemistry)

    • Royal Society of Chemistry (RSC Advances, New J. Chemistry)

    • MDPI flagship journals