Computational Chemistry

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

Theme:

Fabrication of porous aromatic frameworks for sensing, modification of organic and inorganic nanomaterials for optics, insight studies of nanotubes for permeation and diffusion, mechanistic studies of organic and inorganic materials, geometric and electronic properties studies of organic materials, drug designing, to provide best method for computational analysis of chemical problems

SDGs covered:

Good Health and Well-being (SGD # 3), Clean Water and Sanitation (SGD # 6), Affordable and Clean Energy (SGD # 7), Industry, Innovation and Infrastructure (SGD # 9), Climate Action (SGD # 13).

Faculty Members:

Prof. Dr. Ayesha Mohyuddin. Dr. Naveen Kosar, Ms. Urooj Fatima, Mr. Adnan Amjad

Description:

Benchmark study has been carried out to find a cost effective and accurate method for chemical analysis. The statistical analysis tools i.e. standard deviation (SD), Pearson's correlation (R) and mean absolute error (MAE) etc. are used for comparison. These methods are then used for Fabrication of porous aromatic Frameworks for Sensing, Modification of nanomaterials for Optics, Insight studies of nanotubes for permeation and diffusion, Mechanistic studies, catalysis and Drug designing etc. One of our recent works is based on machine learning algorithm neural networking. The basic building block of a neural network is the neuron, which receives input signals from other neurons or external sources, and then computes an output signal based on a set of learned weights and biases. Once the network is trained, it can be used to make predictions on new, unseen data. This work is beneficial for academia and industry both, to design and synthesized novel compounds.

National Collaborators:

School of Professional Advancement (SPA), UMT.

Department of Chemistry, University of Sahiwal.

Department of Chemistry, COMSATS University, Islamabad.

Abbottabad Campus, Abbottabad, Pakistan.

Department of Chemistry, COMSATS University, Islamabad.

International Collaborators:

Department of Chemistry, College of Science, University of Bahrain, Bahrain, Laboratory of Theoretical Chemistry and Molecular Spectroscopy (LACTHESMO), University of Abomey-Calavi (UAC), Benin, South Africa. Laboratory of Thermodynamics and Physico-Chemistry of Medium (LTPCM), UFR-SFA, University of Nan, France.

Students:

Sana Noreen, Seemab Gul, Tayyba Ashraf, Muhammad Haris saeed

Relevant Publications:

1. Journal of Inorganic and Organometallic Polymers and Materials. 2023, 33:515–528.
2. Optik. 10 February 2023, 170660.
3. Inorganic Chemistry Communications. 151 (2023).
4. Inorganic Chemistry Communications. 151 (2023).
5. Phys. Scr. 98 065909Computational and Theoretical Chemistry. 1224 (2023), 114107.