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

2013

Comparison of Pseudospectral Algorithms for Field-Theoretic Simulations of Polymers
Audus, D. J., Delaney, K. T., Ceniceros, H. D., & Fredrickson, G. H. (2013). Comparison of Pseudospectral Algorithms for Field-Theoretic Simulations of Polymers. Macromolecules, 46, 8383\textendash8391.
Competing orders in the 2D half-filled SU (2N) Hubbard model through the pinning field quantum Monte-Carlo simulations
Wang, D., Li, Y., Cai, Z., & Wu, C. (2013). Competing orders in the 2D half-filled SU (2N) Hubbard model through the pinning field quantum Monte-Carlo simulations. Arxiv Preprint Arxiv:1305.3571.
Conductivity and transparency of TiO2 from first principles
Schleife, A. \ e, Varley, J. B., Janotti, A., & Van de Walle, C. G. (2013). Conductivity and transparency of TiO2 from first principles. Presented at the. International Society for Optics and Photonics.
Dangling bonds and vacancies in germanium
Weber, J. R., Janotti, A., & Van de Walle, C. G. (2013). Dangling bonds and vacancies in germanium. Phys. Rev. B, 87(3), 35203.
Decacyclene Triimides: Paving the Road to Universal Non-Fullerene Acceptors for Organic Photovoltaics
Pho, T., Toma, F. M., de Villers, B. J. T., Wang, S., Treat, N. D., Eisenmenger, N. D., et al. (2013). Decacyclene Triimides: Paving the Road to Universal Non-Fullerene Acceptors for Organic Photovoltaics. Advanced Energy Materials.
Defects at Ge/oxide and IIIä\ o\~nV/oxide interfaces
Van de Walle, C. G., Choi, M., Weber, J. R., Lyons, J. L., & Janotti, A. (2013). Defects at Ge/oxide and IIIä\ o\~nV/oxide interfaces. Microelectronic Engineering, 109, 211. https://doi.org/http://dx.doi.org/10.1016/j.mee.2013.03.151
Diffusion of complex objects embedded in free and supported lipid bilayer membranes: role of shape anisotropy and leaflet structure
Camley, B. A., & Brown, F. L. H. (2013). Diffusion of complex objects embedded in free and supported lipid bilayer membranes: role of shape anisotropy and leaflet structure. Soft Matter, 9, 4767\textendash4779.
Dimer Mott Insulator in an Oxide Heterostructure
Chen, R., Lee, S. B., & Balents, L. (2013). Dimer Mott Insulator in an Oxide Heterostructure. Phys. Rev. B, 87, 161119. https://doi.org/http://dx.doi.org/10.1103/PhysRevB.87.161119
Dimerization of Chirally Mutated Enkephalin Neurotransmitters: Implications for Peptide and Protein Aggregation Mechanisms
Bleiholder, C., Dupuis, N. F., & Bowers, M. T. (2013). Dimerization of Chirally Mutated Enkephalin Neurotransmitters: Implications for Peptide and Protein Aggregation Mechanisms. The Journal Of Physical Chemistry B, 117, 1770.
Double Resolution Model for Studying TMAO/Water Effective Interactions
Larini, L., & Shea, J. -E. (2013). Double Resolution Model for Studying TMAO/Water Effective Interactions. The Journal Of Physical Chemistry B, 117, 13268\textendash13277.
Dual behavior of excess electrons in rutile TiO2
Janotti, A., Franchini, C., Varley, J. B., Kresse, G., & Van de Walle, C. G. (2013). Dual behavior of excess electrons in rutile TiO2. Physica Status Solidi (Rrl)-Rapid Research Letters, doi: 10.1002/pssr.201206464.
Dynamic implicit-solvent coarse-grained models of lipid bilayer membranes: Fluctuating hydrodynamics thermostat
Wang, Y., Sigurdsson, J. K., Brandt, E., & Atzberger, P. J. (2013). Dynamic implicit-solvent coarse-grained models of lipid bilayer membranes: Fluctuating hydrodynamics thermostat. Physical Review E, 88, 023301.
Effect of bridging atom identity on the morphological behavior of solution-processed small molecule bulk heterojunction photovoltaics
Eisenmenger, N. D., Su, G. M., Welch, G. C., Takacs, C. J., Bazan, G. C., Kramera, E. J., & Chabinyc, M. L. (2013). Effect of bridging atom identity on the morphological behavior of solution-processed small molecule bulk heterojunction photovoltaics. Chem. Mater., (in press).
Effects of pH and Charge State on Peptide Assembly: the YVIFL Model System
Do, T. D., LaPointe, N. E., Economou, N. J., Buratto, S. K., Feinstein, S. C., Shea, J. -E., & Bowers, M. T. (2013). Effects of pH and Charge State on Peptide Assembly: the YVIFL Model System. Journal Of Physical Chemistry B, 117, 10768. https://doi.org/10.1021/jp406066d (Original work published 09/2013 C.E.)
Effects of strain on the electron effective mass in GaN and AlN
Dreyer, C. E., Janotti, A., & Van de Walle, C. G. (2013). Effects of strain on the electron effective mass in GaN and AlN. Appl. Phys. Lett., 102, 142105. https://doi.org/http://dx.doi.org/10.1063/1.4801520
Electronic structure of a single-layer InN quantum well in a GaN matrix
Miao, M. S., Yan, Q. M., & Van de Walle, C. G. (2013). Electronic structure of a single-layer InN quantum well in a GaN matrix. Appl. Phys. Lett., 102, 102103. https://doi.org/http://dx.doi.org/10.1063/1.4794986
Energy Conversion: Solid-State Lighting
Kioupakis, E., Rinke, P., Janotti, A., Yan, Q., & Van de Walle, C. G. (2013). Energy Conversion: Solid-State Lighting. Oxford, UK: John Wiley \& Sons Ltd. https://doi.org/10.1002/9781118551462.ch8
Ethane Activation by Nb-Doped NiO
Sun, X. Y., Li, B., & Metiu, H. (2013). Ethane Activation by Nb-Doped NiO. The Journal Of Physical Chemistry C, 117, 23597\textendash23608.
Evasion of Predators Contributes to the Maintenance of Male Eyes in Sexually Dimorphic Euphilomedes ostracods (Crustacea)
Speiser, D. I., Lampe, R. I., Lovdahl, V. R., Carrillo-Zazueta, B., Rivera, A. S., & Oakley, T. H. (2013). Evasion of Predators Contributes to the Maintenance of Male Eyes in Sexually Dimorphic Euphilomedes ostracods (Crustacea). Integrative And Comparative Biology, (in press). https://doi.org/http://dx.doi.org/10.1093/icb/ict025
Evidence for Rod-Shaped DNA-Stabilized Silver Nanocluster Emitters
Schultz, D., Gardner, K., Oemrawsingh, S., c, N. M. \v sevi\, Olsson, K., Debord, M., et al. (2013). Evidence for Rod-Shaped DNA-Stabilized Silver Nanocluster Emitters. Advanced Materials, in press.