Mal-Soon Lee is a senior scientist at Pacific Northwest National Laboratory. She has been working in the field of computational physics and chemistry with an emphasis on studying the phase behavior and reactivity at complex interfaces using a variety of statistical mechanical tools. Her areas of application include studies of catalysis, CO2 sequestration, nuclear waste disposal, and high-pressure physics. To understand the entropy and enthalpy components of reactivity of these heterophase materials, large-scale high-performance computing techniques, such as ab initio molecular dynamics and/or ab initio electronic structure calculations, are employed. With these simulations statistical mechanical techniques are applied to calculate various properties such as enthalpies/entropies of reaction, spectroscopic properties, which can be directly compared with experimental observations.