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

Selective encapsulation by Janus particles
Li, W., Ruth, D., Gunton, J. D., & Rickman, J. M. (2015). Selective encapsulation by Janus particles. The Journal Of Chemical Physics, 142, 244705.
Small hole polarons in rare-earth titanates
Bjaalie, L., Ouellette, D. G., Moetakef, P., Cain, T. A., Janotti, A., Himmetoglu, B., et al. (2015). Small hole polarons in rare-earth titanates. Applied Physics Letters, 106, 232103.
Soil storage influences climate\textendashevapotranspiration interactions in three western United States catchments
Garcia, E. S., & Tague, C. L. (2015). Soil storage influences climate\textendashevapotranspiration interactions in three western United States catchments. Hydrology And Earth System Sciences Discussions, 12, 7893\textendash7931. https://doi.org/10.5194/hessd-12-7893-2015 (Original work published 08/2015 C.E.)
Spatio-temporal optical random number generator
c, M. S. \v cevi\, & Bowers, J. (2015). Spatio-temporal optical random number generator. Optics Express, 23. https://doi.org/10.1364/OE.23.011619 (Original work published 05/2015 C.E.)
A stable projection method for the incompressible Navier\textendashStokes equations on arbitrary geometries and adaptive Quad/Octrees
Guittet, A., Theillard, M., & Gibou, F. \ ed\ eric. (2015). A stable projection method for the incompressible Navier\textendashStokes equations on arbitrary geometries and adaptive Quad/Octrees. Journal Of Computational Physics, 292, 215\textendash238. https://doi.org/10.1016/j.jcp.2015.03.024 (Original work published 07/2016 C.E.)
Structural and electronic properties of SrZrO 3 and Sr (Ti, Zr) O 3 alloys
Weston, L., Janotti, A., Cui, X. Y., Himmetoglu, B., Stampfl, C., & Van de Walle, C. G. (2015). Structural and electronic properties of SrZrO 3 and Sr (Ti, Zr) O 3 alloys. Physical Review B, 92, 085201.
Subsurface storage capacity influences climate\textendashevapotranspiration interactions in three western United States catchments
Garcia, E. S., & Tague, C. L. (2015). Subsurface storage capacity influences climate\textendashevapotranspiration interactions in three western United States catchments. Hydrology And Earth System Sciences, 19, 4845\textendash4858.
Sulfur doping of AlN and AlGaN for improved n-type conductivity
Gordon, L., Varley, J. B., Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2015). Sulfur doping of AlN and AlGaN for improved n-type conductivity. Physica Status Solidi (Rrl)-Rapid Research Letters, 9, 462\textendash465.
Tau Assembly: The Dominant Role of PHF6 (VQIVYK) in Microtubule Binding Region Repeat R3
Ganguly, P., Do, T. D., Larini, L., LaPointe, N. E., Sercel, A. J., Shade, M. F., et al. (2015). Tau Assembly: The Dominant Role of PHF6 (VQIVYK) in Microtubule Binding Region Repeat R3. The Journal Of Physical Chemistry B, 119, 4582\textendash4593.
Testing predictions from density functional theory at finite temperatures: $\beta$ 2-like ground states in Co-Pt
Decolvenaere, E., Gordon, M. J., & Van der Ven, A. (2015). Testing predictions from density functional theory at finite temperatures: $\beta$ 2-like ground states in Co-Pt. Physical Review B, 92, 085119.
To what extent does surface hydrophobicity dictate peptide folding and stability near surfaces?
Zerze, G. H., Mullen, R. G., Levine, Z. A., Shea, J. -E., & Mittal, J. (2015). To what extent does surface hydrophobicity dictate peptide folding and stability near surfaces?. Langmuir, 31, 12223\textendash12230. https://doi.org/10.1021/acs.langmuir.5b03814 (Original work published 11/2015 C.E.)
Trp-Cage Folding on Organic Surfaces
Levine, Z. A., Fischer, S. A., Shea, J. -E., & Pfaendtner, J. (2015). Trp-Cage Folding on Organic Surfaces. The Journal Of Physical Chemistry B, 119, 10417\textendash10425.
Truncation-based energy weighting string method for efficiently resolving small energy barriers.
Carilli, M. F., Delaney, K. T., & Fredrickson, G. H. (2015). Truncation-based energy weighting string method for efficiently resolving small energy barriers. Journal Of Chemical Physics, 143, 054105. https://doi.org/10.1063/1.4927580 (Original work published 08/2015 C.E.)
Variable-angle high-angle annular dark-field imaging: application to three-dimensional dopant atom profiling
Zhang, J. Y., Hwang, J., Isaac, B. J., & Stemmer, S. (2015). Variable-angle high-angle annular dark-field imaging: application to three-dimensional dopant atom profiling. Scientific Reports, 5.
Widely tunable infrared antennas using free carrier refraction.
Lewi, T., Iyer, P. P., Butakov, N. A., Mikhailovsky, A. A., & Schuller, J. A. (2015). Widely tunable infrared antennas using free carrier refraction. Nano Letters, 15, 8188\textendash8193. https://doi.org/10.1021/acs.nanolett.5b03679 (Original work published 12/2015 C.E.)

2014

Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI3 and CsPbI3: Implications for Main-Group Halide Perovskite Photovoltaics
Brgoch, J., Lehner, A. J., Chabinyc, M., & Seshadri, R. (2014). Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI3 and CsPbI3: Implications for Main-Group Halide Perovskite Photovoltaics. The Journal Of Physical Chemistry C, 118, 27721\textendash27727.
Absolute surface energies of polar and nonpolar planes of GaN
Dreyer, C. E., Janotti, A., & Van de Walle, C. G. (2014). Absolute surface energies of polar and nonpolar planes of GaN. Phys. Rev. B, 89, 081305. https://doi.org/10.1103/PhysRevB.89.081305 (Original work published Feb)
Acid-Base Interaction and Its Role in Alkane Dissociative Chemisorption on Oxide Surfaces
etien, S. C. \, & Metiu, H. (2014). Acid-Base Interaction and Its Role in Alkane Dissociative Chemisorption on Oxide Surfaces. J. Phys. Chem. C, 118, 27336-27342. https://doi.org/10.1021/jp507207b
Asymmetric Gold-Catalyzed Lactonizations in Water at Room Temperature
Handa, S., Lippincott, D. J., Aue, D. H., & Lipshutz, B. H. (2014). Asymmetric Gold-Catalyzed Lactonizations in Water at Room Temperature. Angewandte Chemie International Edition, 53, 10658\textendash10662. https://doi.org/10.1002/anie.201404729
Auger Recombination in GaAs from First Principles
Steiauf, D., Kioupakis, E., & Van de Walle, C. G. (2014). Auger Recombination in GaAs from First Principles. Acs Photonics, 1, 643\textendash646.