My initial background was experimental organic chemistry and physical chemistry, with some experiences in chemical industry. I pivoted to theoretical and computational studies of physical and chemical problems of functional materials in 1999. Research expertise lies mainly in the modeling/simulation/theory of structure-property correlation, weak intermolecular covalent bonding interactions, and electrical energy conversion/storage, by development of theoretical models and by application of various levels of theory such as CCSD(T), QCISD(T), DFT, time-dependent DFT, EPT, quasiparticle GW, ACFDT-RPA, and BSE. With a background of an experimental chemist and expertise of a theoretical and computational chemist, my primary goal is to bridge experimental observations with theoretical insights, thereby guiding material discovery and optimization.
2019 Director's Award for Team Accomplishment in the Science and Technology Category, UT-Battelle Awards Night, ORNL
2019 Team Award for Research Accomplishment in the Science and Technology Category, UT-Battelle Awards Night, ORNL
2015 Distinguished Award for a Scientific or Technical Contribution, CSMD, ORNL
2012 Distinguished Scientific Paper Published, CSMD, ORNL
2008 IBM-Löwdin Fellowship, the 48th Sanibel Symposium
2006 Harold N. Glassman Dissertation Award in Sciences, Graduate School of Arts & Sciences, Georgetown University