Research Expertise and Interest

theoretical chemistry, physical chemistry, polymers and nanoscience

Research Description

Quantum mechanics is accurate for materials and molecules, but it is prohibitively expensive for realistic systems. The Cheng Lab is interested in developing methods to extend the scope of atomistic simulations, in order to understand and predict materials properties that are hard to access. The group deploys and designs a combination of techniques encompassing machine learning, enhanced sampling, path-integral molecular dynamics, and free energy estimation. The systems of study include energy materials, aqueous systems, and matter under extreme conditions.