Selected Publications

2016

Effects of strain on the stability of tetragonal ZrO 2
Chen, M. -H., Thomas, J. C., Natarajan, A. R., & Van der Ven, A. (2016). Effects of strain on the stability of tetragonal ZrO 2. Physical Review B, 94, 054108. https://doi.org/10.1103/PhysRevB.94.054108 (Original work published 08/2016 C.E.)
Electrically Driven and Thermally Tunable Integrated Optical Isolators for Silicon Photonics
Huang, D., Pintus, P., Zhang, C., Shoji, Y., Mizumoto, T., & Bowers, J. (2016). Electrically Driven and Thermally Tunable Integrated Optical Isolators for Silicon Photonics. Ieee Journal Of Selected Topics In Quantum Electronics, 22, 4403408. https://doi.org/10.1109/JSTQE.2016.2588778 (Original work published 12/2016 C.E.)
Electrically Reconfigurable Metasurfaces Using Heterojunction Resonators
Iyer, P. P., Pendharkar, M., & Schuller, J. A. (2016). Electrically Reconfigurable Metasurfaces Using Heterojunction Resonators. Advanced Optical Materials. https://doi.org/10.1002/adom.201600297 (Original work published 07/2016 C.E.)
Electron and chemical reservoir corrections for point-defect formation energies
Freysoldt, C., Lange, B., Neugebauer, J., Yan, Q., Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2016). Electron and chemical reservoir corrections for point-defect formation energies. Physical Review B, 93, 165206. https://doi.org/10.1103/PhysRevB.93.165206 (Original work published 04/2016 C.E.)
Electron counting and a large family of two-dimensional semiconductors
Miao, M. -S., Botana, J., Zurek, E., Hu, T., Liu, J., & Yang, W. (2016). Electron counting and a large family of two-dimensional semiconductors. Chemistry Of Materials, 28, 1994\textendash1999. https://doi.org/10.1021/acs.chemmater.5b03557 (Original work published 03/2016 C.E.)
Energy Landscape of Molecular Motion in Cubic Methylammonium Lead Iodide from First Principles
Bechtel, J. S., Seshadri, R., & Van der Ven, A. (2016). Energy Landscape of Molecular Motion in Cubic Methylammonium Lead Iodide from First Principles. Journal Of Physical Chemistry C, 120, 12403-12410. https://doi.org/10.1021/acs.jpcc.6b03570 (Original work published 06/2016 C.E.)
Energy of Oxygen-Vacancy Formation on Oxide Surfaces: Role of the Spatial Distribution
Agarwal, V., & Metiu, H. (2016). Energy of Oxygen-Vacancy Formation on Oxide Surfaces: Role of the Spatial Distribution. Journal Of Physical Chemistry C, 120, 2320-2323. https://doi.org/10.1021/acs.jpcc.5b12054 (Original work published 02/2016 C.E.)
Fddd network phase in ABA triblock copolymer melts
Li, W., Delaney, K. T., & Fredrickson, G. H. (2016). Fddd network phase in ABA triblock copolymer melts. Journal Of Polymer Science Part B: Polymer Physics, 54, 1112\textendash1117. https://doi.org/10.1002/polb.24022 (Original work published 03/2016 C.E.)
Genetic Algorithm for Discovery of Globally Stable Phases in Block Copolymers
Tsai, C. L., Delaney, K. T., & Fredrickson, G. H. (2016). Genetic Algorithm for Discovery of Globally Stable Phases in Block Copolymers. Macromolecules, 49, 6558\textendash6567. https://doi.org/10.1021/acs.macromol.6b01323 (Original work published 09/2016 C.E.)
High Thermopower with Metallic Conductivity in p-Type Li-Substituted PbPdO2
Lamontagne, L. K., Laurita, G., Gaultois, M. W., Knight, M., Ghadbeigi, L., Sparks, T. D., et al. (2016). High Thermopower with Metallic Conductivity in p-Type Li-Substituted PbPdO2. Chemistry Of Materials, 28, 3367-3373. https://doi.org/10.1021/acs.chemmater.6b00447 (Original work published 05/2016 C.E.)
Hybrid Massively Parallel Fast Sweeping Method for Static Hamilton-Jacobi Equations
Detrixhe, M., & Gibou, F. \ ed\ eric. (2016). Hybrid Massively Parallel Fast Sweeping Method for Static Hamilton-Jacobi Equations. Journal Of Computational Physics, 322, 199-223. https://doi.org/10.1016/j.jcp.2016.06.023 (Original work published 10/2016 C.E.)
Hydrogen intercalation in MoS 2
Zhu, Z., Peelaers, H., & Van de Walle, C. G. (2016). Hydrogen intercalation in MoS 2. Physical Review B, 94, 085426. https://doi.org/10.1103/PhysRevB.94.085426 (Original work published 08/2016 C.E.)
Hydrophobic Association in Mixed Urea\textendashTMAO Solutions
Ganguly, P., van der Vegt, N. F. A., & Shea, J. -E. (2016). Hydrophobic Association in Mixed Urea\textendashTMAO Solutions. Journal Of Physical Chemistry Letters, 7, 3052-3059. https://doi.org/10.1021/acs.jpclett.6b01344 (Original work published 08/2016 C.E.)
Identification of microscopic hole-trapping mechanisms in nitride semiconductors
Lyons, J. L., Krishnaswamy, K., Gordon, L., Janotti, A., & Van de Walle, C. G. (2016). Identification of microscopic hole-trapping mechanisms in nitride semiconductors. Ieee Electron Device Letters, 37, 154\textendash156. https://doi.org/10.1109/LED.2015.2509068 (Original work published 02/2016 C.E.)
Impact of nitrogen and carbon on defect equilibrium in ZrO 2
Tailor, H. D., Lyons, J. L., Dreyer, C. E., Janotti, A., & Van de Walle, C. G. (2016). Impact of nitrogen and carbon on defect equilibrium in ZrO 2. Acta Materialia, 117, 286\textendash292. https://doi.org/10.1016/j.actamat.2016.07.003 (Original work published 09/2016 C.E.)
Impact of Point Defects on Proton Conduction in Strontium Cerate
Swift, M., & Van de Walle, C. G. (2016). Impact of Point Defects on Proton Conduction in Strontium Cerate. The Journal Of Physical Chemistry C, 120, 9562\textendash9568. https://doi.org/10.1021/acs.jpcc.6b00765 (Original work published 04/2016 C.E.)
Improved self-assembly of poly(dimethylsiloxane- \textlessi\textgreaterb\textless/i\textgreater -ethylene oxide) using a hydrogen-bonding additive
Luo, Y., Kim, B. J., Montarnal, D., Mester, Z., Pester, C. W., McGrath, A. J., et al. (2016). Improved self-assembly of poly(dimethylsiloxane- \textlessi\textgreaterb\textless/i\textgreater -ethylene oxide) using a hydrogen-bonding additive. Journal Of Polymer Science Part A: Polymer Chemistry, 54, 2200\textendash2208. https://doi.org/10.1002/pola.28093 (Original work published 06/2016 C.E.)
Interaction between Monomeric Vanadium Oxide Clusters Supported on Titania and Its Influence on Their Reactivity
Kristoffersen, H. H., & Metiu, H. (2016). Interaction between Monomeric Vanadium Oxide Clusters Supported on Titania and Its Influence on Their Reactivity. Journal Of Physical Chemistry C, 120. https://doi.org/10.1021/acs.jpcc.6b04216 (Original work published 06/2016 C.E.)
The last common ancestor of bilaterian animals possessed at least 7 opsins
Ramirez, D., Pairett, A. N., Pankey, S., Serb, J. M., Speiser, D. I., Swafford, A. J., & Oakley, T. H. (2016). The last common ancestor of bilaterian animals possessed at least 7 opsins. Genome Biology And Evolution, 8, 052902. https://doi.org/10.1093/gbe/evw248 (Original work published 12/2016 C.E.)
Mechanism of C-Terminal Fragments of Amyloid $\beta$-Protein as A$\beta$ Inhibitors: Do C-Terminal Interactions Play a Key Role in Their Inhibitory Activity?
Zheng, X., Wu, C., Liu, D., Li, H., Bitan, G., Shea, J. -E., & Bowers, M. T. (2016). Mechanism of C-Terminal Fragments of Amyloid $\beta$-Protein as A$\beta$ Inhibitors: Do C-Terminal Interactions Play a Key Role in Their Inhibitory Activity?. Journal Of Physical Chemistry B, 120, 1615-1623. https://doi.org/10.1021/acs.jpcb.5b08177 (Original work published 03/2016 C.E.)