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

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.
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.