About

• Technical Head for Quantum Chemistry Resources                            Mar. 2026 – Present

Job Role: Responsible for developing and managing computational chemistry and HPC resources to support DFT, TDDFT, molecular dynamics (MDs), molecular modelling and Linux based research workflows. Responsibilities include cluster specification, secure SSH access, shared storage, queue-based job submission, software installation and validation, workflow documentation and structured training for BS, MS and PhD students in computational chemistry and reproducible HPC practices.

Location: Department of Chemistry, SNS, H-12 NUST, Islamabad.

• Postdoctoral Researcher II                                                                      Mar. 2025 – Mar. 2026

Job Role: Quantum Mechanics - Molecular Mechanics (QM/MMs) and Molecular Dynamics (MDs) simulations of hydrophobic eutectic solvents (HES) for solute/solvent interactions and the role of organic pollutant (BPA) in water and HES for green chemistry and green industry purposes (POSEIDON project).

Location: Department of Physics, University of Rome Tor Vergata, Italy.

• Postdoctoral Researcher I                                                                      Dec. 2023 – Sep. 2024

Job Role: DFT and TDDFT calculations of organic molecules and plasmonic substrates for spectroscopic studies, energy levels and excited states analysis.

Location: Institute of Physical Chemistry, Polish Academy of Sciences, Poland.

• Chemistry Lecturer                                                                          Sep. 2018 – April 2019

City Degree College, 50200 Lalamusa, Pakistan.

• Internship Lecturer (Chemistry)                                                       July 2017 – June 2018

Department of Chemistry, University of Agriculture, Faisalabad, 38040, Pakistan.

• Teaching Assistant                                                                              Jan. 2017 – June 2017

Chemistry Department, Punjab Bio-Energy Institute, Faisalabad, 38040, Pakistan.

• Doctor of Philosophy (PhD) in Chemistry Sep. 2019 – June 2023

Research Interests: Quantum chemistry calculations (DFT/TDDFT) of optoelectronic devices, organic solar cells, OLEDs, TADF/RTP organic emitters, advanced functional materials.

Location: University of Chinese Academy of Sciences, Beijing, China.

Major Achievements: Three international excellent student awards and graduate with international excellent graduate award (see the Achievement page).  

• Master of Philosophy (M. Phil.) in Chemistry Sep. 2016 – Dec. 2018

Research Interests: Quantum chemistry calculations (DFT/TDDFT) of non-fullerene acceptors based small organic solar cells for charge transfer study, energy levels and spectroscopic analysis.

Location: Department of Chemistry, University of Agriculture, Faisalabad, Pakistan.

Major Achievements: Graduate with 3.85/4.00 CGPA with A+ grade  

• Master of Science (M. Sc.) in Chemistry Oct. 2014 – June 2016

Location: Department of Chemistry, University of Agriculture, Faisalabad, Pakistan.

• Bachelor of Science (B. Sc.) in Chemistry Sep. 2011 – Jan. 2014

Location: Government Zamindar College, Gujrat, Pakistan.

• Open Chemistry

• Chemical Papers

• Chemistry Africa

• Physica B: Condensed Matter

• Solid State Communications

• Arabian Journal of Chemistry

• Journal of Molecular Modeling

• Optical and Quantum Chemistry

• Computational and Theoretical Chemistry

• International Journal of Quantum Chemistry

• Physica Status Solidi B: Basic Solid State Physics

1. Professor Manzar Sohail

Department of Chemistry, SNS, NUST, Pakistan. 

Email: manzar.sohail@sns.nust.edu.pk 

2. Professor Abdessamad Tounsi 

Sultan Moulay Slimane University, Beni-Mellal, Morocco.  

Email: abdessamad.tounsi@usms.ac.ma

3. Asst. Professor Shumaila Razzaque

Institute of Physical Chemistry Polish Academy of Sciences, Warsaw, Poland. 

Email: srazzaque@ichf.edu.pl 

4. Professor Jun Yang

Institute of Process Engineering Chinese Academy of Sciences, Beijing, China.

Email: jyang@ipe.ac.cn