Publications

CSC research acknowledged in publications and presentations.

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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

2014

Hydrogenated vacancies and hidden hydrogen in SrTiO 3
Varley, J. B., Janotti, A., & Van de Walle, C. G. (2014). Hydrogenated vacancies and hidden hydrogen in SrTiO 3. Physical Review B, 89, 075202.
Improving Brush Polymer Infrared One-Dimensional Photonic Crystals via Linear Polymer Additives.
MacFarlane, R. J., Kim, B. J., Lee, B., Weitekamp, R. A., Bates, C. M., Lee, S. F., et al. (2014). Improving Brush Polymer Infrared One-Dimensional Photonic Crystals via Linear Polymer Additives. Journal Of The American Chemical Society, 136, 17374\textendash17377. https://doi.org/10.1021/ja5093562 (Original work published 12/2014 C.E.)
Interactions between Amyloid-$\beta$ and Tau Fragments Promote Aberrant Aggregates: Implications for Amyloid Toxicity
Do, T. D., Economou, N. J., Chamas, A., Buratto, S. K., Shea, J. -E., & Bowers, M. T. (2014). Interactions between Amyloid-$\beta$ and Tau Fragments Promote Aberrant Aggregates: Implications for Amyloid Toxicity. The Journal Of Physical Chemistry B, 118, 11220\textendash11230.
Interband and polaronic excitations in YTiO 3 from first principles
Himmetoglu, B., Janotti, A., Bjaalie, L., & Van de Walle, C. G. (2014). Interband and polaronic excitations in YTiO 3 from first principles. Physical Review B, 90, 161102.
Investigation of the active sites of rhodium sulfide for hydrogen evolution/oxidation using carbon monoxide as a probe
Singh, N., Upham, D. C., Liu, R. -F., Burk, J. J., Economou, N. J., Buratto, S. K., et al. (2014). Investigation of the active sites of rhodium sulfide for hydrogen evolution/oxidation using carbon monoxide as a probe. Langmuir.
The linker between the dimerization and catalytic domains of the CheA histidine kinase propagates changes in structure and dynamics that are important for enzymatic activity
Wang, X., Vallurupalli, P., Vu, A., Lee, K., Sun, S., Bai, W. -J., et al. (2014). The linker between the dimerization and catalytic domains of the CheA histidine kinase propagates changes in structure and dynamics that are important for enzymatic activity. Biochemistry, 53, 855\textendash861.
Linking morphology and performance of organic solar cells based on decacyclene triimide acceptors
Su, G. M., Pho, T., Eisenmenger, N. D., Wang, C., Wudl, F., Kramer, E. J., & Chabinyc, M. L. (2014). Linking morphology and performance of organic solar cells based on decacyclene triimide acceptors. Journal Of Materials Chemistry A, 2, 1781\textendash1789.
Load balancing for partition-based similarity search
Tang, X., Alabduljalil, M., Jin, X., & Yang, T. (2014). Load balancing for partition-based similarity search. Presented at the. ACM.
Local structure and structural rigidity of the green phosphor $\beta$-SiAlON: Eu2+
Brgoch, J., Gaultois, M. W., Balasubramanian, M., Page, K., Hong, B. -C., & Seshadri, R. (2014). Local structure and structural rigidity of the green phosphor $\beta$-SiAlON: Eu2+. Applied Physics Letters, 105, 181904.
Magnetism in S= 1/2 double perovskites with strong spin-orbit interactions
Ishizuka, H., & Balents, L. (2014). Magnetism in S= 1/2 double perovskites with strong spin-orbit interactions. Physical Review B, 90, 184422.
Mapping Orientational Order in a Bulk Heterojunction Solar Cell with Polarization-Dependent Photoconductive Atomic Force Microscopy
Takacs, C. J., Collins, S. D., Love, J. A., Mikhailovsky, A. A., Wynands, D., Bazan, G. C., et al. (2014). Mapping Orientational Order in a Bulk Heterojunction Solar Cell with Polarization-Dependent Photoconductive Atomic Force Microscopy. Acs Nano, 8, 8141\textendash8151.
Matrix cracking of fiber-reinforced ceramic composites in shear
Rajan, V. P., & Zok, F. W. (2014). Matrix cracking of fiber-reinforced ceramic composites in shear. Journal Of The Mechanics And Physics Of Solids.
Molecular Interactions and Ordering in Electrically Doped Polymers: Blends of PBTTT and F4TCNQ
Cochran, J. E., Junk, M. J. N., Glaudell, A. M., Miller, L., Cowart, J. S., Toney, M. F., et al. (2014). Molecular Interactions and Ordering in Electrically Doped Polymers: Blends of PBTTT and F4TCNQ. Macromolecules, 47, 6836\textendash6846.
A Multi-Species Exchange Model for Fully Fluctuating Polymer Field Theory Simulations
Düchs, D., Delaney, K. T., & Fredrickson, G. H. (2014). A Multi-Species Exchange Model for Fully Fluctuating Polymer Field Theory Simulations. Journal Of Chemical Physics, 141, 174103. https://doi.org/10.1063/1.4900574 (Original work published 11/2014 C.E.)
Nanoscale structural heterogeneity in Ni-rich half-Heusler TiNiSn
Douglas, J. E., Chater, P. A., Brown, C. M., Pollock, T. M., & Seshadri, R. (2014). Nanoscale structural heterogeneity in Ni-rich half-Heusler TiNiSn. Journal Of Applied Physics, 116, 163514.
Nucleation near the eutectic point in a Potts-lattice gas model
Agarwal, V., & Peters, B. (2014). Nucleation near the eutectic point in a Potts-lattice gas model. The Journal Of Chemical Physics, 140, 084111.
Numerical Scaling Studies of Kinetically-Limited Electrochemical Nucleation and Growth with Accelerated Stochastic Simulations
Bezzola, A., Bales, B. B., Petzold, L. R., & Alkire, R. C. (2014). Numerical Scaling Studies of Kinetically-Limited Electrochemical Nucleation and Growth with Accelerated Stochastic Simulations. Journal Of The Electrochemical Society, 161, E3001\textendashE3008.
Order-by-disorder and spin-orbital liquids in a distorted Heisenberg-Kitaev model
Sela, E., Jiang, H. -C., Gerlach, M. H., & Trebst, S. (2014). Order-by-disorder and spin-orbital liquids in a distorted Heisenberg-Kitaev model. Physical Review B, 90, 035113.
Ordering kinetics of a conserved binary mixture with a nematic liquid crystal component
Mata, M., ia-Cervera, C. J. G. \ \, & Ceniceros, H. D. (2014). Ordering kinetics of a conserved binary mixture with a nematic liquid crystal component. Journal Of Non-Newtonian Fluid Mechanics, 212, 18\textendash27.
Origins of optical absorption and emission lines in AlN
Yan, Q., Janotti, A., Scheffler, M., & Van de Walle, C. G. (2014). Origins of optical absorption and emission lines in AlN. Applied Physics Letters, 105, 111104.