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

2023

Grain boundary slip—twin transmission in titanium
Ahmadikia, B., Wang, L., Kumar, A., & Beyerlein, I. J. (2023). Grain boundary slip—twin transmission in titanium. Acta Materialia, 244, 118556.
Metapopulation dynamics of SARS-CoV-2 transmission in a small-scale Amazonian society
Kraft, T., Seabright, E., Alami, S., Jenness, S., Hooper, P., Beheim, B., et al. (2023). Metapopulation dynamics of SARS-CoV-2 transmission in a small-scale Amazonian society. Plos Biology, 21, e3002108.
Role of grain boundary crystallography on void growth in FCC metals
Christodoulou, P., Zecevic, M., Lebensohn, R., & Beyerlein, I. J. (2023). Role of grain boundary crystallography on void growth in FCC metals. International Journal Of Plasticity, 171, 103803.
Dynamical downfolding for localized quantum states
Romanova, M., Weng, G., Apelian, A., & Vl\vcek, V. \vech. (2023). Dynamical downfolding for localized quantum states. Npj Computational Materials, 9, 126.
Relationships between Molecular Structural Order Parameters and Equilibrium Water Dynamics in Aqueous Mixtures
Brown, D., Webber, T., Jiao, S., Mirabal, D. M. R., Han, S., & Shell, S. (2023). Relationships between Molecular Structural Order Parameters and Equilibrium Water Dynamics in Aqueous Mixtures. The Journal Of Physical Chemistry B.
Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys
Zheng, H., Fey, L. T. W., Li, X. -G., Hu, Y. -J., Qi, L., Chen, C., et al. (2023). Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys. Npj Computational Materials, 9, 89.
Extending the diatom’s color palette: non-iridescent, disorder-mediated coloration in marine diatom-inspired nanomembranes
Shapturenka, P., Zakaria, I., Birkholz, F., & Gordon, M. J. (2023). Extending the diatom’s color palette: non-iridescent, disorder-mediated coloration in marine diatom-inspired nanomembranes. Optics Express, 31, 21658-21671.
Exceptional spatial variation of charge injection energies on plasmonic surfaces
Lei, X., Canestraight, A., & Vlcek, V. (2023). Exceptional spatial variation of charge injection energies on plasmonic surfaces. The Journal Of Physical Chemistry Letters, 14, 8470-8476.
Desymmetrization and Parallel Kinetic Resolution of 1-Ethynylcyclobutanols via Asymmetric Cooperative Gold Catalysis
Zhao, K., Yang, Z., Yang, J., Li, X., Quintanilla, C., & Zhang, L. (2023). Desymmetrization and Parallel Kinetic Resolution of 1-Ethynylcyclobutanols via Asymmetric Cooperative Gold Catalysis. Journal Of The American Chemical Society, 145, 27205-27210.
Mapping the configurational landscape and aggregation phase behavior of the tau protein fragment PHF6
Pretti, E., & Shell, S. (2023). Mapping the configurational landscape and aggregation phase behavior of the tau protein fragment PHF6. Proceedings Of The National Academy Of Sciences, 120, e2309995120.
Phosphates form spectroscopically dark state assemblies in common aqueous solutions
Straub, J. S., Nowotarski, M. S., Lu, J., Sheth, T., Jiao, S., Fisher, M. P. A., et al. (2023). Phosphates form spectroscopically dark state assemblies in common aqueous solutions. Proceedings Of The National Academy Of Sciences, 120, e2206765120.
Boundary design regulates the diffusion of active matter in heterogeneous environments
Modica, K. J., Omar, A., & Takatori, S. C. (2023). Boundary design regulates the diffusion of active matter in heterogeneous environments. Soft Matter, 19, 1890-1899.
Local solvation structures govern the mixing thermodynamics of glycerol—water solutions
Mahanta, D. D., Brown, D. R., Pezzotti, S., Han, S., Schwaab, G., Shell, S., & Havenith, M. (2023). Local solvation structures govern the mixing thermodynamics of glycerol—water solutions. Chemical Science, 14, 7381-7392.
A molecularly informed field-theoretic study of the complexation of polycation PDADMA with mixed micelles of sodium dodecyl sulfate and ethoxylated surfactants
Nguyen, M., Shen, K., Sherck, N., Köhler, S., Gupta, R., Delaney, K. T., et al. (2023). A molecularly informed field-theoretic study of the complexation of polycation PDADMA with mixed micelles of sodium dodecyl sulfate and ethoxylated surfactants. The European Physical Journal E, 46, 75.
Phase Separation, Reaction Equilibrium, and Self-Assembly in Binary Telechelic Homopolymer Blends
Vigil, D. L., Zhang, A., Delaney, K. T., & Fredrickson, G. H. (2023). Phase Separation, Reaction Equilibrium, and Self-Assembly in Binary Telechelic Homopolymer Blends. Macromolecules.
Colloidal transport phenomena in dynamic, pulsating porous materials
Nagella, S., & Takatori, S. C. (2023). Colloidal transport phenomena in dynamic, pulsating porous materials. Aiche Journal, 69, e18215.
Nonequilibrium interactions between multi-scale colloids regulate the suspension microstructure and rheology
Xu, Y., & Takatori, S. C. (2023). Nonequilibrium interactions between multi-scale colloids regulate the suspension microstructure and rheology. Soft Matter, 19, 8531-8541.
Improved Elastic Recovery from ABC Triblock Terpolymers
Albanese, K. R., Blankenship, J. R., Quah, T., Zhang, A., Delaney, K. T., Fredrickson, G. H., et al. (2023). Improved Elastic Recovery from ABC Triblock Terpolymers. Acs Polymers Au, 3, 376-382.
Cosmic-CoNN: A Cosmic-Ray Detection Deep-learning Framework, Data Set, and Toolkit
Xu, C., McCully, C., Dong, B., Howell, A., & Sen, P. (2023). Cosmic-CoNN: A Cosmic-Ray Detection Deep-learning Framework, Data Set, and Toolkit. The Astrophysical Journal, 942, 73.
Predicting surfactant phase behavior with a molecularly informed field theory
Shen, K., Nguyen, M., Sherck, N., Yoo, B., Köhler, S., Speros, J., et al. (2023). Predicting surfactant phase behavior with a molecularly informed field theory. Journal Of Colloid And Interface Science, 638, 84-98.