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.