Chemistry · Computation · Education
Dr. Faizan Ullah
Exploring chemistry at the atomic scale.
Building tools that make research easier.
I’m an Assistant Professor of Chemistry working at the intersection of computational chemistry, materials research, and machine learning.
About me
From molecular insight
to practical impact.
I hold a Ph.D. in Chemistry from COMSATS University Islamabad, Pakistan, with a specialization in Computational and Theoretical Chemistry.
My research uses atomistic simulations to understand the relationships between structure, interactions, and properties. I am particularly interested in hydrogen evolution and hydrogen storage, alongside the design of functional materials for catalysis, sensing, and energy applications.
Beyond research, I teach chemistry and develop scripts and web tools that simplify scientific workflows. This website brings together my publications, practical tutorials, and the tools I build along the way.
Research interests
Understanding materials.
Informing their design.
Hydrogen and catalysis
Investigating catalytic activity, adsorption, and structure–property relationships, with a focus on the hydrogen evolution reaction and hydrogen storage.
Molecular interactions
Exploring how bonding, non-bonding interactions, and molecular environments influence material performance in sensing, optics, and energy storage.
Computation meets learning
Combining density functional theory and machine learning to study molecular properties, guide materials exploration, and improve research workflows.
Scientific tools
Atomlyze
Prepare. Parse. Visualize.
A computational chemistry toolkit I’m developing to bring input preparation, output parsing, and visualization into a more accessible workflow.
Explore Atomlyze ↗Designed around the everyday work of computational chemistry: setting up calculations, understanding results, and communicating them clearly.
Teaching & sharing
Making complex ideas
easier to use.
As an educator, I value clear explanations that connect chemical principles with practical examples. My writing extends that approach to computational methods, scientific programming, and research automation.
I work with Python, Bash, and PowerShell to reduce repetitive tasks and make research workflows more manageable. On the blog, I share tutorials and scripts that other researchers and students can adapt to their own work.
From the blog
Practical notes
for curious minds.
Selected tutorials on chemistry, code, and the everyday work of research.
Browse all articles ↗- Python Essentials for Computational Chemists ↗Scientific programming · Getting started
- ORCA Input Generator ↗Computational chemistry · Workflow automation
- Zip It Your Way ↗Bash scripting · Research file management
Explore my academic work
Publications, research profiles, and scientific tools.