I am a theoretical chemist who is driven by curiosity in chemical complexity to develop novel methods and apply them to the understanding, design, and discovery of functional materials, molecules, and catalysts for energy-related applications. My computational arsenal includes quantum chemistry, statistical mechanics, parallelized and automated workflows, and data-driven approaches to investigate systems of different levels of complexity and spatial/temporal scales.
Current Research:
- 🤖 AI4Mat Self-driving Laboratory for autonomous materials optimization
- ⚡ Physics-informed ML for high-efficiency photovoltaic materials
- 🧪 Multi-objective catalyst discovery using active learning
| Repository | What it is |
|---|---|
| ML-for-Materials-Science | Hands-on notebook course: matminer features, classical ML, SHAP, a band-gap project |
| VASP_Tutorial | 2H-MoS₂ with VASP: PBE+D3 relaxation, PBE vs HSE06 band structures |
| Quantum_Espresso_Tutorials | 2H-MoS₂ with Quantum ESPRESSO: bands, PDOS, phonons with D3, HSE06 |
| Tutorial-04-VASP-Catalysis | Practical DFT for catalysis with VASP: surfaces, adsorption, spin polarization, DFT+U, transition states, computational hydrogen electrode |
| Crystal-Symmetry-Tutorial | Crystal structure and symmetry, hands-on |
| Physics-Informed-ML-Solar-Cells | Physics-informed ML for photovoltaic materials discovery with Materials Project data |
| XRDKit | Powder XRD reference patterns and observed−simulated difference plots, with a web app |
| VASP-Tools | Python scripts for VASP setup and post-processing |
| IonHopper | Basin-hopping Monte Carlo coupled with VASP for ion insertion in materials |
| MXene-Structure-Generator | Systematic generation and manipulation of MXene structures |
I'm actively seeking collaborations in:
- 🔬 AI-driven materials discovery platforms
- 🌱 Sustainable energy materials (solar cells, catalysts)
- 🤖 Self-driving laboratories and autonomous experimentation
- 📊 Large-scale materials databases and informatics
Looking for: Assistant Professor positions in computational materials science, ML for chemistry, and device acceleration platforms.
📧 Email: [[email protected] & [email protected]]
🌐 Website: sustai-nabil.com
💼 Open to: Group leader/Senior Scientists | Faculty positions | Research collaborations | Consulting
"Bridging quantum mechanics, machine learning, and materials innovation"
⭐ Star my repositories if you find them useful!