Selected Publications

2016

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.)
Metal versus insulator behavior in ultrathin SrTiO 3-based heterostructures
Bjaalie, L., Janotti, A., Himmetoglu, B., & Van de Walle, C. G. (2016). Metal versus insulator behavior in ultrathin SrTiO 3-based heterostructures. Physical Review B, 94, 035115(6). https://doi.org/10.1103/PhysRevB.94.035115 (Original work published 07/2016 C.E.)
Molecularly Smooth Self-Assembled Monolayer for High-Mobility Organic Field-Effect Transistors
Das, S., Lee, B. H., Linstadt, R., Cunha, K., Li, Y., Kaufman, Y., et al. (2016). Molecularly Smooth Self-Assembled Monolayer for High-Mobility Organic Field-Effect Transistors. Nano Letters, 16, 6709-6715. https://doi.org/10.1021/acs.nanolett.6b03860 (Original work published 10/2016 C.E.)
Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics
Petsev, N. D., Leal, G., & Shell, S. (2016). Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics. Journal Of Chemical Physics, 144, 8. https://doi.org/10.1063/1.4942499 (Original work published 02/2016 C.E.)
Nonpolar III-nitride vertical-cavity surface-emitting laser with a photoelectrochemically etched air-gap aperture
Leonard, J. T., Yonkee, B. P., Cohen, D. A., Megalini, L., Lee, S., Speck, J. S., et al. (2016). Nonpolar III-nitride vertical-cavity surface-emitting laser with a photoelectrochemically etched air-gap aperture. Applied Physics Letters, 108, 031111. https://doi.org/10.1063/1.4940380 (Original work published 01/2016 C.E.)
Order\textendashdisorder transition in thin films of horizontally-oriented cylinder-forming block copolymers: thermal fluctuations vs. preferential wetting
Kim, S., Li, W., Fredrickson, G. H., Hawker, C. J., & Kramer, E. J. (2016). Order\textendashdisorder transition in thin films of horizontally-oriented cylinder-forming block copolymers: thermal fluctuations vs. preferential wetting. Soft Matter, 12, 5915\textendash5925. https://doi.org/10.1039/C6SM00739B (Original work published 07/2016 C.E.)
Oxygen Vacancy Formation on $\alpha$-MoO3 Slabs and Ribbons
Agarwal, V., & Metiu, H. (2016). Oxygen Vacancy Formation on $\alpha$-MoO3 Slabs and Ribbons. Journal Of Physical Chemistry C, 120, 19252-19264. https://doi.org/10.1021/acs.jpcc.6b06589 (Original work published 09/2016 C.E.)
Phase and structural stability in Ni-Al systems from first principles
Goiri, J. G., & Van der Ven, A. (2016). Phase and structural stability in Ni-Al systems from first principles. Physical Review B, 94, 14. https://doi.org/10.1103/PhysRevB.94.094111 (Original work published 09/2016 C.E.)
Phase field mapping for accurate, ultrafast simulations of directed self-assembly
Liu, J., Delaney, K. T., & Fredrickson, G. H. (2016). Phase field mapping for accurate, ultrafast simulations of directed self-assembly. Presented at the. International Society for Optics and Photonics. https://doi.org/10.1117/12.2219311 (Original work published 03/2016 C.E.)
Point defects, impurities, and small hole polarons in GdTiO 3
Bjaalie, L., Janotti, A., Krishnaswamy, K., & Van de Walle, C. G. (2016). Point defects, impurities, and small hole polarons in GdTiO 3. Physical Review B, 93, 115316. https://doi.org/10.1103/PhysRevB.93.115316 (Original work published 03/2016 C.E.)
Polynomial Preserving Recovery for High Frequency Wave Propagation
Guo, H., & Yang, X. (2016). Polynomial Preserving Recovery for High Frequency Wave Propagation. Journal Of Scientific Computing, 69, 1\textendash21. https://doi.org/10.1007/s10915-016-0312-8 (Original work published 10/2016 C.E.)