Our ultimate research goal is to design new materials using computer simulation. The supreme ingredient of success is a deep understanding of the material’ properties on the atomic and electronic level, which can be achieved only with modeling.  My current focus is on electrode materials for metal-ion batteries - the groundwork of future energy. Among the highlights:

  1. Understanding intercalation sequence in lithium and sodium iron fluorophosphates with DFT calculations (J. Am. Chem. Soc., 2018)
  2. Understanding cation migration barriers in  oxide and phosphate based cathode materials with DFT calculations
  3. Development of computational framework SIMAN for high-throughput DFT calculations
  4. Solubility and grain boundary segregation of alloying elements in metals (Comput. Mat. Sci, 2012, 2015, 2017)
  5. Radiation swelling in vanadium radiation-resistant alloys (J. Nucl. Mater. 2017 )