Dr. Kim's research expertise is in carrying out computational materials modeling and simulations using density functional theory and ab initio molecular dynamics to investigate the physicochemical properties of materials and materials response under extreme conditions. Her research activities are focused on (i) materials characterization to facilitate direct comparison between theory and experiment, (ii) prediction of materials properties to guide experimental efforts, and (iii) discovery/design of new materials to help advance fundamental knowledge of the structure-property relationship. In close collaboration with experimentalists/theorists from various universities and National Laboratories, I have been working on various materials, including, but not limited to, (i) energy storage materials, (ii) carbon nano-materials, (iii) semiconductors, (iv) energetic materials, and (v) energy storage/conversion materials.