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

2017

Synthesis of a versatile pentacyclic building block for organic electronics
McDearmon, B., Lim, E., O\textquoterightHara, K., Nakayama, H., Luo, Y., Chabinyc, M. L., & Hawker, C. J. (2017). Synthesis of a versatile pentacyclic building block for organic electronics. Journal Of Polymer Science Part A: Polymer Chemistry, 55, 2618\textendash2628. https://doi.org/10.1002/pola.28656 (Original work published 06/2017 C.E.)
Theory of polyelectrolyte complexation\textemdashComplex coacervates are self-coacervates
Delaney, K. T., & Fredrickson, G. H. (2017). Theory of polyelectrolyte complexation\textemdashComplex coacervates are self-coacervates. The Journal Of Chemical Physics, 146, 224902. https://doi.org/10.1063/1.4985568 (Original work published 06/2017 C.E.)
Tuning the magnetocaloric response in half-Heusler/Heusler MnNi 1+ x Sb solid solutions
Levin, E. E., Bocarsly, J. D., Wyckoff, K. E., Pollock, T. M., & Seshadri, R. (2017). Tuning the magnetocaloric response in half-Heusler/Heusler MnNi 1+ x Sb solid solutions. Physical Review Materials, 1, 075003. (Original work published 12/2017 C.E.)
Ultrawide thermal free-carrier tuning of dielectric antennas coupled to epsilon-near-zero substrates
Iyer, P. P., Pendharkar, M., Palmstr\om, C. J., & Schuller, J. A. (2017). Ultrawide thermal free-carrier tuning of dielectric antennas coupled to epsilon-near-zero substrates. Nature Communications, 8, 472. (Original work published 09/2017 C.E.)
Ultrawide thermo-optic tuning of PbTe meta-atoms
Lewi, T., Evans, H. A., Butakov, N. A., & Schuller, J. A. (2017). Ultrawide thermo-optic tuning of PbTe meta-atoms. Nano Letters, 17, 3940\textendash3945. (Original work published 05/2017 C.E.)
Ultrawide Thermo-Optic Tuning of PbTe Meta-atoms
Lewi, T., Evans, H. A., Butakov, N. A., & Schuller, J. A. (2017). Ultrawide Thermo-Optic Tuning of PbTe Meta-atoms. Nano Letters. https://doi.org/10.1021/acs.nanolett.7b01529 (Original work published 05/2017 C.E.)
A unified description of ordering in HCP Mg-RE alloys
Natarajan, A. R., & Van der Ven, A. (2017). A unified description of ordering in HCP Mg-RE alloys. Acta Materialia, 124, 620\textendash632. https://doi.org/10.1016/j.actamat.2016.10.057 (Original work published 02/2017 C.E.)
Unraveling Hydrophobic Interactions at the Molecular Scale Using Force Spectroscopy and Molecular Dynamics Simulations
Stock, P., Monroe, J. I., Utzig, T., Smith, D. J., Shell, S., & Valtiner, M. (2017). Unraveling Hydrophobic Interactions at the Molecular Scale Using Force Spectroscopy and Molecular Dynamics Simulations. Acs Nano, 11, 2586\textendash2597. https://doi.org/10.1021/acsnano.6b06360 (Original work published 03/2017 C.E.)
Which is the Stronger Nucleophile, Platinum or Nitrogen in Rollover Cycloplatinated (II) Complexes?
Hosseini, F. N., Nabavizadeh, M., & Abu-Omar, M. M. (2017). Which is the Stronger Nucleophile, Platinum or Nitrogen in Rollover Cycloplatinated (II) Complexes?. Inorganic Chemistry, 56, 14706\textendash14713. (Original work published 11/2017 C.E.)

2016

Adhesion and detachment of a capsule in axisymmetric flow
Keh, M. P., & Leal, L. G. (2016). Adhesion and detachment of a capsule in axisymmetric flow. Physical Review Fluids, 1, 013201. https://doi.org/10.1103/PhysRevFluids.1.013201 (Original work published 05/2016 C.E.)
Aggregation of Chameleon Peptides: Implications of $\alpha$-Helicity in Fibril Formation
Kim, B., Do, T. D., Hayden, E. Y., Teplow, D. B., Bowers, M. T., & Shea, J. -E. (2016). Aggregation of Chameleon Peptides: Implications of $\alpha$-Helicity in Fibril Formation. Journal Of Physical Chemistry B, 120, 5874-5883. https://doi.org/10.1021/acs.jpcb.6b00830 (Original work published 07/2016 C.E.)
Amyloid $\beta$-Protein C-terminal Fragments: Formation of Cylindrins and $\beta$-barrels
Do, T. D., LaPointe, N. E., Nelson, R., Krotee, P., Hayden, E. Y., Ulrich, B., et al. (2016). Amyloid $\beta$-Protein C-terminal Fragments: Formation of Cylindrins and $\beta$-barrels. Journal Of The American Chemical Society, 138, 549\textendash557. https://doi.org/10.1021/jacs.5b09536 (Original work published 01/2016 C.E.)
Analysis of the Amyloidogenic Potential of Pufferfish (Takifugu rubripes) Islet Amyloid Polypeptide Highlights the Limitations of Thioflavin-T Assays and the Difficulties in Defining Amyloidogenicity
Wong, A. G., Wu, C., Hannaberry, E., Watson, M. D., Shea, J. -E., & Raleigh, D. P. (2016). Analysis of the Amyloidogenic Potential of Pufferfish (Takifugu rubripes) Islet Amyloid Polypeptide Highlights the Limitations of Thioflavin-T Assays and the Difficulties in Defining Amyloidogenicity. Biochemistry, 55, 510\textendash518. https://doi.org/10.1021/acs.biochem.5b01107 (Original work published 01/2016 C.E.)
Band alignments between SmTiO3, GdTiO3, and SrTiO3
Bjaalie, L., Azcatl, A., McDonnell, S., Freeze, C. R., Stemmer, S., Wallace, R. M., & Van de Walle, C. G. (2016). Band alignments between SmTiO3, GdTiO3, and SrTiO3. Journal Of Vacuum Science \& Technology A, 34, 061102. https://doi.org/10.1116/1.4963833 (Original work published 11/2016 C.E.)
BaSnO3 as a channel material in perovskite oxide heterostructures
Krishnaswamy, K., Bjaalie, L., Himmetoglu, B., Janotti, A., Gordon, L., & Van de Walle, C. G. (2016). BaSnO3 as a channel material in perovskite oxide heterostructures. Applied Physics Letters, 108, 083501. https://doi.org/10.1063/1.4942366 (Original work published 02/2016 C.E.)
Computational analysis of fitness landscapes and evolutionary networks from in vitro evolution experiments
Xulvi-Brunet, R., Campbell, G. W., Rajamani, S., enez, J. \ e I. J. \, & Chen, I. A. (2016). Computational analysis of fitness landscapes and evolutionary networks from in vitro evolution experiments. Methods, 106, 86-96. https://doi.org/10.1016/j.ymeth.2016.05.012 (Original work published 08/2016 C.E.)
Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides
Dreyer, C. E., Janotti, A., Van de Walle, C. G., & Vanderbilt, D. (2016). Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides. Physical Review X, 6, 021038. https://doi.org/10.1103/PhysRevX.6.021038 (Original work published 06/2016 C.E.)
Critical length of a one-dimensional nucleus
Joswiak, M. N., Doherty, M. F., & Peters, B. (2016). Critical length of a one-dimensional nucleus. Journal Of Chemical Physics, 145, 6. https://doi.org/10.1063/1.4962448 (Original work published 12/2016 C.E.)
Cyclic Solvent Annealing Improves Feature Orientation in Block Copolymer Thin Films
Paradiso, S. P., Delaney, K. T., ia-Cervera, C. J. G. \ \, Ceniceros, H. D., & Fredrickson, G. H. (2016). Cyclic Solvent Annealing Improves Feature Orientation in Block Copolymer Thin Films. Macromolecules, 49, 1743\textendash1751. https://doi.org/10.1021/acs.macromol.5b02107 (Original work published 03/2016 C.E.)
Defects in AlN as candidates for solid-state qubits
Varley, J. B., Janotti, A., & Van de Walle, C. G. (2016). Defects in AlN as candidates for solid-state qubits. Physical Review B, 93, 161201. https://doi.org/10.1103/PhysRevB.93.161201 (Original work published 04/2016 C.E.)