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

Band alignment at band-insulator/Mott-insulator interfaces
Janotti, A., Bjaalie, L., Himmetoglu, B., & Van de Walle, C. G. (2014). Band alignment at band-insulator/Mott-insulator interfaces. Physica Status Solidi (Rrl)-Rapid Research Letters.
Band alignments and polarization properties of BN polymorphs
Dreyer, C. E., Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2014). Band alignments and polarization properties of BN polymorphs. Applied Physics Express, 7, 031001.
Carbon as a Shallow Donor in Transparent Conducting Oxides
Lyons, J. L., Steiauf, D., Janotti, A., & Van de Walle, C. G. (2014). Carbon as a Shallow Donor in Transparent Conducting Oxides. Physical Review Applied, 2, 064005.
Climate regime and soil storage capacity interact to effect evapotranspiration in western United States mountain catchments
Garcia, E. S., & Tague, C. L. (2014). Climate regime and soil storage capacity interact to effect evapotranspiration in western United States mountain catchments. Hydrology And Earth System Sciences Discussions, 11, 2277\textendash2319.
A Coarse-Grained Model for Peptide Aggregation on a Membrane Surface
Morriss-Andrews, A., Brown, F. L. H., & Shea, J. -E. (2014). A Coarse-Grained Model for Peptide Aggregation on a Membrane Surface. The Journal Of Physical Chemistry B.
Coherent states formulation of polymer field theory
Man, X., Delaney, K. T., Villet, M. C., Orland, H., & Fredrickson, G. H. (2014). Coherent states formulation of polymer field theory. The Journal Of Chemical Physics, 140, 024905.
Communication: An existence test for dividing surfaces without recrossing
Mullen, R. G., Shea, J. -E., & Peters, B. (2014). Communication: An existence test for dividing surfaces without recrossing. The Journal Of Chemical Physics, 140, 041104.
Compressive response of pyramidal lattices embedded in foams
Hammetter, C. I., & Zok, F. W. (2014). Compressive response of pyramidal lattices embedded in foams. Journal Of Applied Mechanics, 81, 011006.
Computational studies of shape rectification in directed self-assembly
Iwama, T., Laachi, N., Delaney, K. T., Kim, B. J., & Fredrickson, G. H. (2014). Computational studies of shape rectification in directed self-assembly (D. J. Resnick & Bencher, C., Eds.). San Francisco, CA: International Society for Optics and Photonics. https://doi.org/10.1117/12.2046187 (Original work published 03/2014 C.E.)
Connecting microstructural coarsening processes to electrochemical performance in solid oxide fuel cells: An integrated modeling approach
Abdeljawad, F., Völker, B., Davis, R., McMeeking, R. M., & Haataja, M. (2014). Connecting microstructural coarsening processes to electrochemical performance in solid oxide fuel cells: An integrated modeling approach. Journal Of Power Sources, 250, 319\textendash331.
Consequences of Optimal Bond Valence on Structural Rigidity and Improved Luminescence Properties in Sr x Ba2\textendashx SiO4: Eu2+ Orthosilicate Phosphors
Denault, K. A., Brgoch, J., Gaultois, M. W., Mikhailovsky, A., Petry, R., Winkler, H., et al. (2014). Consequences of Optimal Bond Valence on Structural Rigidity and Improved Luminescence Properties in Sr x Ba2\textendashx SiO4: Eu2+ Orthosilicate Phosphors. Chemistry Of Materials, 26, 2275\textendash2282.
Defining the Molecular Basis of Amyloid Inhibitors: Human Islet Amyloid Polypeptide-Insulin Interactions
Susa, A. C., Wu, C., Bernstein, S. L., Dupuis, N. F., Wang, H., Raleigh, D. P., et al. (2014). Defining the Molecular Basis of Amyloid Inhibitors: Human Islet Amyloid Polypeptide-Insulin Interactions. Journal Of The American Chemical Society.
Design and Properties of Intermediate-Sized Narrow Band-Gap Conjugated Molecules Relevant to Solution-Processed Organic Solar Cells
Liu, X., Sun, Y., Hsu, B. B. Y., Lorbach, A., Qi, L., Heeger, A. J., & Bazan, G. C. (2014). Design and Properties of Intermediate-Sized Narrow Band-Gap Conjugated Molecules Relevant to Solution-Processed Organic Solar Cells. Journal Of The American Chemical Society, 136, 5697\textendash5708.
Designing pyramidal lattice structures for energy absorption
Hammetter, C. I. (2014). Designing pyramidal lattice structures for energy absorption.
Determination of Biomembrane Bending Moduli in Fully Atomistic Simulations
Levine, Z. A., Venable, R. M., Watson, M. C., Lerner, M. G., Shea, J. -E., Pastor, R. W., & Brown, F. L. H. (2014). Determination of Biomembrane Bending Moduli in Fully Atomistic Simulations. Journal Of The American Chemical Society, 136, 13582\textendash13585.
Dinitrosyl Iron Complexes with Cysteine. Kinetics Studies of the Formation and Reactions of DNICs in Aqueous Solution
Pereira, J. \ e C. M., Iretskii, A., Han, R. -M., & Ford, P. C. (2014). Dinitrosyl Iron Complexes with Cysteine. Kinetics Studies of the Formation and Reactions of DNICs in Aqueous Solution. Journal Of The American Chemical Society.
Ecohydrologic Modeling in Three Western U.S. Mountain Watersheds: Implications of Climate, Soil, and Carbon Cycling Interactions for Streamflow
Garcia, E. S. (2014). Ecohydrologic Modeling in Three Western U.S. Mountain Watersheds: Implications of Climate, Soil, and Carbon Cycling Interactions for Streamflow. Santa Barbara.
Effects of carbon on the electrical and optical properties of InN, GaN, and AlN
Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2014). Effects of carbon on the electrical and optical properties of InN, GaN, and AlN. Physical Review B, 89, 035204.
Effects of hole localization on limiting p-type conductivity in oxide and nitride semiconductors
Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2014). Effects of hole localization on limiting p-type conductivity in oxide and nitride semiconductors. Journal Of Applied Physics, 115, 012014.
Effects of In profile on simulations of InGaN/GaN multi-quantum-well light-emitting diodes
McBride, P. M., Yan, Q., & Van de Walle, C. G. (2014). Effects of In profile on simulations of InGaN/GaN multi-quantum-well light-emitting diodes. Applied Physics Letters, 105, 083507.