Publications

CSC research acknowledged in publications and presentations.

Please remember to continue to acknowledge the use of CSC resources with

 

Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 2308708) at UC Santa Barbara.

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.)