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

2015

Advantages and limitations of density functional theory in block copolymer directed self-assembly
Liu, J., Laachi, N., Delaney, K. T., & Fredrickson, G. H. (2015). Advantages and limitations of density functional theory in block copolymer directed self-assembly. https://doi.org/10.1117/12.2085666
Anharmonicity and phase stability of antiperovskite Li 3 OCl
Chen, M. -H., Emly, A., & Van der Ven, A. (2015). Anharmonicity and phase stability of antiperovskite Li 3 OCl. Physical Review B, 91, 214306.
Anionic Chemistry of Noble Gases: Formation of Mg\textendashNG (NG= Xe, Kr, Ar) Compounds under Pressure
Miao, M. -S., Wang, X. -li, Brgoch, J., Spera, F., Jackson, M. G., Kresse, G., & Lin, H. -qing. (2015). Anionic Chemistry of Noble Gases: Formation of Mg\textendashNG (NG= Xe, Kr, Ar) Compounds under Pressure. Journal Of The American Chemical Society, 137, 14122\textendash14128.
Average and Local Structure, Debye Temperature, and Structural Rigidity in Some Oxide Compounds Related to Phosphor Hosts
Denault, K. A., Brgoch, J., Kloß, S. D., Gaultois, M. W., Siewenie, J., Page, K., & Seshadri, R. (2015). Average and Local Structure, Debye Temperature, and Structural Rigidity in Some Oxide Compounds Related to Phosphor Hosts. Acs Applied Materials \& Interfaces, 7, 7264\textendash7272.
Barriers to defect melting in chemo-epitaxial directed self-assembly of lamellar-forming diblock copolymer/homopolymer blends
Izumi, K., Kim, B. J., Laachi, N., Delaney, K. T., Carilli, M. F., & Fredrickson, G. H. (2015). Barriers to defect melting in chemo-epitaxial directed self-assembly of lamellar-forming diblock copolymer/homopolymer blends (D. J. Resnick & Bencher, C., Eds.). San Jose, CA: International Society for Optics and Photonics. https://doi.org/10.1117/12.2085685 (Original work published 03/2015 C.E.)
Beam engineering for selective and enhanced coupling to multipolar resonances
Das, T., Iyer, P. P., DeCrescent, R. A., & Schuller, J. A. (2015). Beam engineering for selective and enhanced coupling to multipolar resonances. Physical Review B, 92, 241110.
Behavioral variation in Drosophila melanogaster: no evidence for common alleles of large-effect at the foraging gene in a population from North Carolina, USA
Turner, T., Giauque, C. C., Schrider, D. R., & Kern, A. D. (2015). Behavioral variation in Drosophila melanogaster: no evidence for common alleles of large-effect at the foraging gene in a population from North Carolina, USA. 004325. https://doi.org/10.1101/004325
Brillouin zone and band structure of $\beta$-Ga2O3
Peelaers, H., & Van de Walle, C. G. (2015). Brillouin zone and band structure of $\beta$-Ga2O3. Physica Status Solidi (B), 252, 828\textendash832.
Brittle fracture toughnesses of GaN and AlN from first-principles surface-energy calculations
Dreyer, C. E., Janotti, A., & Van de Walle, C. G. (2015). Brittle fracture toughnesses of GaN and AlN from first-principles surface-energy calculations. Applied Physics Letters, 106, 212103.
Calculating Crop Water Requirement Satisfaction in the West Africa Sahel with Remotely Sensed Soil Moisture
McNally, A., Husak, G. J., Brown, M., Carroll, M., Funk, C., Yatheendradas, S., et al. (2015). Calculating Crop Water Requirement Satisfaction in the West Africa Sahel with Remotely Sensed Soil Moisture. Journal Of Hydrometeorology.
Catechol and HCl Adsorption on TiO2 (110) in Vacuum and at the Water\textendashTiO2 Interface
Kristoffersen, H. H., Shea, J. -E., & Metiu, H. (2015). Catechol and HCl Adsorption on TiO2 (110) in Vacuum and at the Water\textendashTiO2 Interface. The Journal Of Physical Chemistry Letters, 6, 2277\textendash2281.
Computational Studies of Protein Aggregation: Methods and Applications
Morriss-Andrews, A., & Shea, J. -E. (2015). Computational Studies of Protein Aggregation: Methods and Applications. Annual Review Of Physical Chemistry, 66, 643\textendash666.
Continuous Mott Transition between a Metal and a Quantum Spin Liquid
Mishmash, R., Gonzalez, I., Melko, R. G., Motrunich, O. I., & Fisher, M. (2015). Continuous Mott Transition between a Metal and a Quantum Spin Liquid. Physical Review B, 91, 16. https://doi.org/10.1103/PhysRevB.91.235140 (Original work published 06/2015 C.E.)
Creating extremely asymmetric lamellar structures via fluctuation-assisted unbinding of miktoarm star block copolymer alloys
Shi, W., Hamilton, A. L., Delaney, K., Fredrickson, G. H., Kramer, E. J., Ntaras, C., et al. (2015). Creating extremely asymmetric lamellar structures via fluctuation-assisted unbinding of miktoarm star block copolymer alloys. Journal Of The American Chemical Society.
Crystal and Electronic Structures of Complex Bismuth Iodides A 3Bi2I9 (A= K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics
Lehner, A. J., Fabini, D. H., Evans, H. A., Hébert, C. -A., Smock, S. R., Hu, J., et al. (2015). Crystal and Electronic Structures of Complex Bismuth Iodides A 3Bi2I9 (A= K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics. Chemistry Of Materials, 27, 7137\textendash7148.
Defects as qubits in 3 C- and 4 H- SiC
Gordon, L., Janotti, A., & Van de Walle, C. G. (2015). Defects as qubits in 3 C- and 4 H- SiC. Physical Review B, 92, 045208.
Departures from neutrality induced by niche and relative fitness differences
Carroll, I. T., & Nisbet, R. M. (2015). Departures from neutrality induced by niche and relative fitness differences. Theoretical Ecology, 1\textendash17.
A Desulfonylative Approach in Oxidative Gold Catalysis: Regiospecific Access to Donor-Substituted Acyl Gold Carbenes
Chen, H., & Zhang, L. (2015). A Desulfonylative Approach in Oxidative Gold Catalysis: Regiospecific Access to Donor-Substituted Acyl Gold Carbenes. Angewandte Chemie, 127, 11941\textendash11945.
Determination of the Mott-Hubbard gap in GdTiO 3
Bjaalie, L., Verma, A., Himmetoglu, B., Janotti, A., Raghavan, S., Protasenko, V., et al. (2015). Determination of the Mott-Hubbard gap in GdTiO 3. Physical Review B, 92, 085111.
Directed self-assembly of diblock copolymers in cylindrical confinement: effect of underfilling and air-polymer interactions on configurations
Carpenter, C. L., Delaney, K. T., Laachi, N., & Fredrickson, G. H. (2015). Directed self-assembly of diblock copolymers in cylindrical confinement: effect of underfilling and air-polymer interactions on configurations. Presented at the. International Society for Optics and Photonics.