First-principles condensed-phase chemistry research group. Investigating atomistic structures and reactive processes relevant to energy, materials, and environmental sciences. Developing ab initio algorithms and software using high-performance computing and machine learning techniques. Systems of interest: e.g., fuel cells, forever chemicals, polymers.

Fundamental details of bond formation and chemical kinetics are investigated using time-resolved laser spectroscopy and high-level ab initio computational chemistry. The results are combined to improve our understanding of atmospheric and combustion chemistry, and the properties of short-lived radicals and other transient species.

The Valsson research group develops and applies classical and quantum simulation methods to study chemical, biological, and material systems. In particular, the group focuses on developing advanced methods for studying the long timescale phenomena common in nature but normally inaccessible in conventional molecular simulations due to their limitations. The group applies the methods it develops to various chemical, biological, and material systems, including protein-protein interactions, polymorphic transformations in molecular crystals, and photoactive biosystems.

Dr. Yan's group seeks novel physical approaches to address fundamental questions in chemistry and materials science. We are particularly interested in elucidating structure-property relationships under extreme mechanical environments such as high hydrostatic pressure (HHP), and applying such knowledge to the design of functional systems with broad-range impacts in catalysis, energy conversion and quantum information science.