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

2014

Consequences of Optimal Bond Valence on Structural Rigidity and Improved Luminescence Properties in Sr x Ba2\textendashx SiO4: Eu2+ Orthosilicate Phosphors
Denault, K. A., Brgoch, J., Gaultois, M. W., Mikhailovsky, A., Petry, R., Winkler, H., et al. (2014). Consequences of Optimal Bond Valence on Structural Rigidity and Improved Luminescence Properties in Sr x Ba2\textendashx SiO4: Eu2+ Orthosilicate Phosphors. Chemistry Of Materials, 26, 2275\textendash2282.
Defining the Molecular Basis of Amyloid Inhibitors: Human Islet Amyloid Polypeptide-Insulin Interactions
Susa, A. C., Wu, C., Bernstein, S. L., Dupuis, N. F., Wang, H., Raleigh, D. P., et al. (2014). Defining the Molecular Basis of Amyloid Inhibitors: Human Islet Amyloid Polypeptide-Insulin Interactions. Journal Of The American Chemical Society.
Design and Properties of Intermediate-Sized Narrow Band-Gap Conjugated Molecules Relevant to Solution-Processed Organic Solar Cells
Liu, X., Sun, Y., Hsu, B. B. Y., Lorbach, A., Qi, L., Heeger, A. J., & Bazan, G. C. (2014). Design and Properties of Intermediate-Sized Narrow Band-Gap Conjugated Molecules Relevant to Solution-Processed Organic Solar Cells. Journal Of The American Chemical Society, 136, 5697\textendash5708.
Designing pyramidal lattice structures for energy absorption
Hammetter, C. I. (2014). Designing pyramidal lattice structures for energy absorption.
Determination of Biomembrane Bending Moduli in Fully Atomistic Simulations
Levine, Z. A., Venable, R. M., Watson, M. C., Lerner, M. G., Shea, J. -E., Pastor, R. W., & Brown, F. L. H. (2014). Determination of Biomembrane Bending Moduli in Fully Atomistic Simulations. Journal Of The American Chemical Society, 136, 13582\textendash13585.
Dinitrosyl Iron Complexes with Cysteine. Kinetics Studies of the Formation and Reactions of DNICs in Aqueous Solution
Pereira, J. \ e C. M., Iretskii, A., Han, R. -M., & Ford, P. C. (2014). Dinitrosyl Iron Complexes with Cysteine. Kinetics Studies of the Formation and Reactions of DNICs in Aqueous Solution. Journal Of The American Chemical Society.
Ecohydrologic Modeling in Three Western U.S. Mountain Watersheds: Implications of Climate, Soil, and Carbon Cycling Interactions for Streamflow
Garcia, E. S. (2014). Ecohydrologic Modeling in Three Western U.S. Mountain Watersheds: Implications of Climate, Soil, and Carbon Cycling Interactions for Streamflow. Santa Barbara.
Effects of carbon on the electrical and optical properties of InN, GaN, and AlN
Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2014). Effects of carbon on the electrical and optical properties of InN, GaN, and AlN. Physical Review B, 89, 035204.
Effects of hole localization on limiting p-type conductivity in oxide and nitride semiconductors
Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2014). Effects of hole localization on limiting p-type conductivity in oxide and nitride semiconductors. Journal Of Applied Physics, 115, 012014.
Effects of In profile on simulations of InGaN/GaN multi-quantum-well light-emitting diodes
McBride, P. M., Yan, Q., & Van de Walle, C. G. (2014). Effects of In profile on simulations of InGaN/GaN multi-quantum-well light-emitting diodes. Applied Physics Letters, 105, 083507.
Effects of short-ranged interactions on the Kane-Mele model without discrete particle-hole symmetry
Lai, H. -H., & Hung, H. -H. (2014). Effects of short-ranged interactions on the Kane-Mele model without discrete particle-hole symmetry. Physical Review B, 89, 165135.
Effects of strain on the band structure of group-III nitrides
Yan, Q., Rinke, P., Janotti, A., Scheffler, M., & Van de Walle, C. G. (2014). Effects of strain on the band structure of group-III nitrides. Physical Review B, 90, 125118.
Efficient field-theoretic simulation of polymer solutions
Villet, M. C., & Fredrickson, G. H. (2014). Efficient field-theoretic simulation of polymer solutions. The Journal Of Chemical Physics, 141, 224115.
An elastic\textendashplastic constitutive model for ceramic composite laminates
Rajan, V. P., Shaw, J. H., Rossol, M. N., & Zok, F. W. (2014). An elastic\textendashplastic constitutive model for ceramic composite laminates. Composites Part A: Applied Science And Manufacturing, 66, 44\textendash57.
Exotic Quantum Phase Transitions of (2+1)d Dirac fermions
Slagle, K., You, Y. -Z., & Xu, C. (2014). Exotic Quantum Phase Transitions of (2+1)d Dirac fermions. Arxiv:1409.7401 [Cond-Mat.str-El].
Exploiting the Extraordinary Genetic Polymorphism of Ciona for Developmental Genetics with Whole Genome Sequencing
Abdul-Wajid, S., Veeman, M. T., Chiba, S., Turner, T. L., & Smith, W. C. (2014). Exploiting the Extraordinary Genetic Polymorphism of Ciona for Developmental Genetics with Whole Genome Sequencing. Genetics, 197, 49\textendash59.
A Facile Synthesis of Dynamic, Shape-Changing Polymer Particles
Klinger, D., Wang, C. X., Connal, L. A., Audus, D. J., Jang, S. G., Kraemer, S., et al. (2014). A Facile Synthesis of Dynamic, Shape-Changing Polymer Particles. Angewandte Chemie.
Factors that Drive Peptide Assembly from Native to Amyloid Structures: Experimental and Theoretical Analysis of [Leu-5]-Enkephalin Mutants
Do, T. D., LaPointe, N. E., Sangwan, S., Teplow, D. B., Feinstein, S. C., Sawaya, M. R., et al. (2014). Factors that Drive Peptide Assembly from Native to Amyloid Structures: Experimental and Theoretical Analysis of [Leu-5]-Enkephalin Mutants. The Journal Of Physical Chemistry B.
Fermionic Symmetry Protected Topological Phase Induced by Interactions
Ning, S. -Q., Jiang, H. -C., & Liu, Z. -X. (2014). Fermionic Symmetry Protected Topological Phase Induced by Interactions. Arxiv Preprint Arxiv:1412.0092.
Ferroelastic switching of doped zirconia: Modeling and understanding from first principles
Carbogno, C., Levi, C. G., Van de Walle, C. G., & Scheffler, M. (2014). Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B, 90, 144109.