Welcome to the CMD-Lab group. Below are resources to help you get started in computational chemistry. This repository is a work in progress and will be updated often, so check back regularly.
Recent advancements in quantum-mechanical (QM) methods, notably density functional theory (DFT), have significantly enhanced our understanding of materials properties, enabling a priori prediction.
High-throughput QM calculations have established a robust framework for exploring new materials.
Recent progress in machine learning (ML) methods has further enabled exploration of vast materials phase space, leading to breakthroughs in discovery.
Research Website: https://karamadlab.weebly.com