| Research Group Title |
Quantum & Computational Chemistry Research Group (QCCRG) |
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| Area of Research |
Chemical and bio-Sensors, optics and optoelectronics, secondary batteries, adsorbent for the gasses and warfare agents, permeation and diffusion of chemical Species, catalysis (novel organic compounds synthesis), drug designing, accurate method for computational studies |
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| Theme of Research / Goals |
Development of Next-Generation Materials, Computational and Theoretical Advancements, Applications in Energy, Electronics, and Sensing, Catalysis and Chemical Interactions, Biomedical and Pharmaceutical Applications, Environmental and Defense Applications |
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| Faculty Members |
Dr. Naveen Kosar, Dr Ayesha Mohyuddin, Adnan Amjad, Urooj Fatima |
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| Collaborating UMT Departments |
School of Professional Advancement (SPA), Department of Life Sciences |
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| Collaborating National Institutes |
COMSATS University, Islamabad.
COMSATS University, Abbotabad.
UET, Lahore.
HEJ Karachi |
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| Collaborating International Institutes |
National University of Sciences, Technology, Engineering and Mathematics, Abomey – Benin
University of Bahrain
Samarkand State University named after Sharof Rashidov, Samarkand, Uzbekistan. |
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| Names of Active Senior Students |
Sana Noreen, Aqsa Salamat, Maira Amjad |
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| Short Description of the Research Theme |
To bridge computational modeling and experimental research for developing innovative materials with applications in energy, healthcare, electronics, and environmental sustainability. |
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| SDGs Covered |
Good Health and Well-Being (SDG #3), Quality Education (SDG #4), Clean Water and Sanitation (SDG #6), Affordable and Clean Energy (SDG #7), Climate Action (SDG #13), Industry, Innovation, and Infrastructure (SDG #9) |
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| List of 5 Relevant Publications |
1. Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Arshad, Muhammad Imran, Tariq Mahmood. Harnessing halides: Comparative study of oxide fullerene modifications for sodium ion secondary battery efficiency, Materials Science in Semiconductor Processing, 181, 108646, 1 October 2024.
2. Naveen Kosar, Maira Amjad, Mohammad Z Ahmed, M Raja, Tariq Mahmood. Quantum chemical exploration of B2C2N2 nanosheet as anticancer drug delivery substrate. Computational and Theoretical Chemistry. 114847, 3 September 2024.
3. Naveen Kosar, Tariq Mahmood, Muhammad Adnan, Mohammed Salim Akhter, Mohammad Z Ahmed, M Raja. Exploration of sensing behavior B3O3 quantum dot toward methyl halides; a quantum chemical approach. Computational and Theoretical Chemistry. 1239, 114783. 1 September 2024.
4. Güleryüz, C., Sumrra, S.H., Mohyuddin, A Hassan, A.U., Dahshan, A. Theoretical calculations of nonlinear optical responses for interpreting nonconjugated molecular systems to affect non-optimal properties. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 326, 2025 125244 5 February 2025 DOI (IF 4.3)
5. Güleryüz, C., Sumrra, S.H., Hassan, A.U., Mohyuddin, A., Waheeb, A.S., Awad, M.A., Jalfan, A.R., Noreen, S., Kyhoiesh, H.A.K., Islam H El Azab, I.H E. A machine learning and DFT assisted analysis of benzodithiophene based organic dyes for possible photovoltaic applications. Journal of Photochemistry and Photobiology A: Chemistry, 460, 2025, 116157, 1 March 2025 DOI (IF 4.1). |
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