Theoretical/Computational Chemistry, First-Principles Electronic Structure Theory, First Principles Molecular Dynamics, Computational Materials Chemistry and Physics, Surface Reactions.
B.S. The University of Tennessee, Knoxville (2001); Ph.D. Princeton University (2006); BNNI Postdoctoral Scholar, The University of California, Berkeley (2006-2009); Lawrence Fellow, Lawrence Livermore National Laboratory (2009-2011)
The research projects in my group are in the broadly defined field of first-principles electronic structure theory and its application in areas of materials chemistry and physics. Computational methods based on first principles theory have greatly advanced in the last few decades, and computations have started to play a pivotal role in materials innovation, in addition to developing fundamental understanding in chemistry, physics and materials science. For example, we have been investigating various exciting approaches based on organometallic molecules and metal-oxide nano-materials for energy conversion and storage. The group is also interested in surface chemistry and materials physics for various technological applications. Surface chemical reactions and interfacial electron transfers are areas of special interest to us as these dynamical phenomena are the key for developing next-generation technology based on nano-materials, organic-inorganic hybrid materials, etc. We are also interested in advancing applicability and accuracy of first principles electronic structure calculation by developing novel computational methods for investigating various materials and condensed phase systems.