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

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.)
Quantum Monte Carlo simulations of tunneling in quantum adiabatic optimization
Brady, L. T., & van Dam, W. (2016). Quantum Monte Carlo simulations of tunneling in quantum adiabatic optimization. Physical Review A, 93, 032304. https://doi.org/10.1103/PhysRevA.93.032304 (Original work published 03/2016 C.E.)
Reactions of Molten LiI with I2, H2O, and O2 Relevant to Halogen-Mediated Oxidative Dehydrogenation of Alkanes
Huang, C., Kristoffersen, H. H., Gong, X. -Q., & Metiu, H. (2016). Reactions of Molten LiI with I2, H2O, and O2 Relevant to Halogen-Mediated Oxidative Dehydrogenation of Alkanes. Journal Of Physical Chemistry C, 120, 4931\textendash4936. https://doi.org/10.1021/acs.jpcc.5b12336 (Original work published 03/2016 C.E.)
Recent Developments in Fully Fluctuating Field-Theoretic Simulations of Polymer Melts and Solutions
Delaney, K. T., & Fredrickson, G. H. (2016). Recent Developments in Fully Fluctuating Field-Theoretic Simulations of Polymer Melts and Solutions. Journal Of Physical Chemistry B, 120, 7615-7634. https://doi.org/10.1021/acs.jpcb.6b05704 (Original work published 08/2016 C.E.)
Role of oxygen vacancies in crystalline WO 3
Wang, W., Janotti, A., & Van de Walle, C. G. (2016). Role of oxygen vacancies in crystalline WO 3. Journal Of Materials Chemistry C. https://doi.org/10.1039/C6TC01643J (Original work published 06/2016 C.E.)
Small polaron-related recombination in BaxSr1- xTiO3 thin films by cathodoluminescence spectroscopy
Hauser, A. J., Mikheev, E., Kajdos, A. P., & Janotti, A. (2016). Small polaron-related recombination in BaxSr1- xTiO3 thin films by cathodoluminescence spectroscopy. Applied Physics Letters, 108, 102901. https://doi.org/10.1063/1.4943191 (Original work published 03/2016 C.E.)
Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals
Radin, M. D., & Van der Ven, A. (2016). Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals. Chemistry Of Materials, 28, 7898\textendash7904. https://doi.org/10.1021/acs.chemmater.6b03454 (Original work published 11/2016 C.E.)
Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals
Radin, M. D., & Van der Ven, A. (2016). Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals. Chemistry Of Materials, 28, 7898\textendash7904. https://doi.org/10.1021/acs.chemmater.6b03454 (Original work published 10/2016 C.E.)
Stacking-sequence changes and Na ordering in layered intercalation materials
Vinckeviciute, J., Radin, M. D., & Van der Ven, A. (2016). Stacking-sequence changes and Na ordering in layered intercalation materials. Chemistry Of Materials, 28, 8640\textendash8650. https://doi.org/10.1021/acs.chemmater.6b03609 (Original work published 11/2016 C.E.)
Statistical field theory description of inhomogeneous polarizable soft matter
Martin, J. M., Li, W., Delaney, K. T., & Fredrickson, G. H. (2016). Statistical field theory description of inhomogeneous polarizable soft matter. Journal Of Chemical Physics, 145, 154104. https://doi.org/10.1063/1.4964680 (Original work published 10/2016 C.E.)
Structure and Oxidizing Power of Single Layer $\alpha$-V2O5
Kristoffersen, H. H., & Metiu, H. (2016). Structure and Oxidizing Power of Single Layer $\alpha$-V2O5. Topics In Catalysis, 59, 809\textendash816. https://doi.org/10.1007/s11244-016-0553-7 (Original work published 05/2016 C.E.)