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

Hybrid functional calculations of D X centers in AlN and GaN
Gordon, L., Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2014). Hybrid functional calculations of D X centers in AlN and GaN. Physical Review B, 89, 085204.
Hybrid functional calculations of point defects and hydrogen in SrZrO 3
Weston, L., Janotti, A., Cui, X. Y., Stampfl, C., & Van de Walle, C. G. (2014). Hybrid functional calculations of point defects and hydrogen in SrZrO 3. Physical Review B, 89, 184109.
A hybrid MD-kMC algorithm for folding proteins in explicit solvent
Shea, J. -E., & Peter, E. K. (2014). A hybrid MD-kMC algorithm for folding proteins in explicit solvent. Physical Chemistry Chemical Physics.
Hydrodynamic interaction between a capsule and a solid boundary in unbounded Stokes flow
Keh, M. P., Walter, J., & Leal, L. G. (2014). Hydrodynamic interaction between a capsule and a solid boundary in unbounded Stokes flow. Physics Of Fluids (1994-Present), 26, 111903.
Hydrogen bonds in Al2O3 as dissipative two-level systems in superconducting qubits
Gordon, L., Abu-Farsakh, H., Janotti, A., & Van de Walle, C. G. (2014). Hydrogen bonds in Al2O3 as dissipative two-level systems in superconducting qubits. Scientific Reports, 4.
Hydrogen Passivation of Impurities in Al2O3
Choi, M., Janotti, A., & Van de Walle, C. G. (2014). Hydrogen Passivation of Impurities in Al2O3. Acs Applied Materials \& Interfaces, 6, 4149\textendash4153.
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.)