Greater Kitchener-Cambridge-Waterloo Metropolitan Area
I am a theoretical and computational chemist with a background in organic and organometallic chemistry, data science, and machine learning. My current research interests include structure based design, applied machine learning, and electronic structure theory. see: https://maleylab.github.io/maleygroup-site/ for more info.
• Provided theoretical support of experimental studies using computational chemistry • Modeled hypothetical reaction mechanisms • Developed machine learning models for property prediction (PyTorch, Sci-Kit learn) • Aggregation and analysis of large data sets (Pandas, NumPy, SciPy) • Automated workflows (Python, RDKit, OpenBabel, bash)
Computational Heterogeneous Catalysis (gas separation) Machine Learning
Computational Homogeneous Catalyst Design (Ethylene/1-LAO co-polymerization) Direct Dynamics Simulations (Non-statistical organic reactions) Machine Learning
Physical Chemistry II (Statistical thermodynamics and kinetics)