For a complete list of publications, see: https://scholar.google.com/citations?user=mYsbwh0AAAAJ&hl=en

1. Yu, K.; Carter, E. A. Extending Density Functional Embedding Theory for Covalently Bonded Systems. Proc. Natl. Acad. Sci. U.S.A. 2017,114 (51), E10861-E10870.

2. Yu, K.; Carter, E. A. Elucidating the Disordered Structures and the Effects of Cu Vacancies on the Electronic Structure of Cu2ZnSnS4. Chem. Mater. 2016,28, 864-869.

3. Yu, K.; Libisch, F.; Carter, E. A. Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states. J. Chem. Phys. 2015,143 (10), 102806.

4. Schmidt, J. R.; Yu, K.; McDaniel, J. G. Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials. Acc. Chem. Res. 2015,48 (3), 548-556.

5. Yu, K.; Carter, E. A. Communication: Comparing ab initio methods of obtaining effective U parameters for closed-shell materials. J. Chem. Phys. 2014,140 (12), 121105.

6. Yu, K.; Schmidt, J. R. Many-body effects are essential in a physically motivated CO2 force field. J. Chem. Phys. 2012,136 (3), 034503.

7. McDaniel, J. G.; Yu, K.; Schmidt, J. R. Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks. J. Phys. Chem. C 2012,116 (2), 1892-1903 (Eqaully contributed first author).

8. Yu, K.; McDaniel, J. G.; Schmidt, J. R. An efficient multi-scale lattice model approach to screening nano-porous adsorbents. J. Chem. Phys. 2012,137 (24), 244102.

9. Yu, K.; McDaniel, J. G.; Schmidt, J. R. Physically Motivated, Robust, ab Initio Force Fields for CO2 and N2. J. Phys. Chem. B 2011,115 (33), 10054-10063.