Faculty profile

Dr. Muhammad Yar

Assistant Professor

Department of Physiology and Biochemistry — Bio-Sciences

Phone
+92 334 6033727
Office
Department of Physiology and Biochemistry Block. No.1 CUVAS
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Dr. Muhammad Yar

Biography

I am an Assistant Professor in the Department of Physiology and Biochemistry at the Cholistan University of Veterinary and Animal Sciences (CUVAS), Bahawalpur, Pakistan. I obtained my Ph.D. in Computational Chemistry from COMSATS University Islamabad, Abbottabad Campus, in 2021. My doctoral research focused on *Theoretical Studies on Electrochemical Sensing Applications of Nitrogenated Holey Graphene (C₂N)*. I also hold an M.Phil. in Chemistry from Hazara University, Mansehra, and an M.Sc. in Chemistry from Bahauddin Zakariya University, Multan.

My research focuses on computational chemistry, density functional theory (DFT), molecular dynamics simulations, and atomistic modelling to understand the structural, electronic, and chemical properties of advanced functional materials. I work on two-dimensional materials, covalent organic frameworks (COFs), metal-organic frameworks (MOFs), MXenes, nanostructures, and heterostructures, exploring their applications in heterogeneous catalysis, electrocatalysis, electrochemical sensing, energy conversion, and environmental remediation. I have authored more than 90 peer-reviewed scientific publications, reflecting my continued contributions to computational materials science and theoretical chemistry.

My current research interests include the computational design of advanced catalytic materials, reaction mechanism elucidation, adsorption and activation of small molecules, single-atom catalysis, multicomponent catalytic systems, and the development of functional materials for sustainable energy and environmental applications. I am particularly interested in integrating first-principles calculations with molecular dynamics simulations and machine-learning-assisted approaches to establish structure–property relationships, understand catalytic processes at the atomic scale, and accelerate the discovery of novel materials. Through my research, I aim to bridge fundamental computational insights with practical advances in catalysis, sensing, and sustainable chemical technologies.

Research interests

- Computational chemistry and density functional theory (DFT) - Molecular dynamics simulations and atomistic modelling - Two-dimensional materials including C₂N carbon nitrides MXenes and related heterostructures - Covalent organic frameworks (COFs) and metal-organic frameworks (MOFs) - Heterogeneous catalysis electrocatalysis and reaction mechanisms - Single-atom catalysis and multicomponent catalytic materials - Electrochemical sensing and environmental pollutant detection - Surface chemistry adsorption and small-molecule activation - Energy conversion and sustainable catalytic technologies - Machine-learning-assisted materials discovery and computational materials design

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