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

Multiscale modeling of solute diffusion in triblock copolymer membranes
Cooper, A. J., Howard, M. P., Kadulkar, S., Zhao, D., Delaney, K. T., Ganesan, V., et al. (2023). Multiscale modeling of solute diffusion in triblock copolymer membranes. The Journal Of Chemical Physics, 158.
Coarse-grained methods for heterogeneous vesicles with phase-separated domains: Elastic mechanics of shape fluctuations, plate compression, and channel insertion
Rower, D., & Atzberger, P. J. (2023). Coarse-grained methods for heterogeneous vesicles with phase-separated domains: Elastic mechanics of shape fluctuations, plate compression, and channel insertion. Mathematics And Computers In Simulation, 209, 342-361.
Coarsening dynamics of ternary polymer solutions with mobility and viscosity contrasts
Garcia, J. U., Tree, D. R., Bagoyo, A., Iwama, T., Delaney, K. T., & Fredrickson, G. H. (2023). Coarsening dynamics of ternary polymer solutions with mobility and viscosity contrasts. The Journal Of Chemical Physics, 159.
Dynamic correlations in lipid bilayer membranes over finite time intervals
Schoch, R., Haran, G., & Brown, F. L. H. (2023). Dynamic correlations in lipid bilayer membranes over finite time intervals. The Journal Of Chemical Physics, 158.
Phase-field simulations of morphology development in reactive polymer blending
Sengupta, R., Tikekar, M. D., Raj, J., Delaney, K. T., Villet, M. C., & Fredrickson, G. H. (2023). Phase-field simulations of morphology development in reactive polymer blending. Journal Of Rheology, 67, 1-14.
Thermodynamic modeling and experimental data reveal that sugars stabilize proteins according to an excluded volume mechanism
Arsiccio, A., Sarter, T., Polidori, I., Winter, G., Pisano, R., & Shea, J. -E. (2023). Thermodynamic modeling and experimental data reveal that sugars stabilize proteins according to an excluded volume mechanism. Journal Of The American Chemical Society, 145, 16678-16690.
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.
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.
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.
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.
Design of Soft Material Surfaces with Rationally Tuned Water Diffusivity
DeStefano, A. J., Nguyen, M., Fredrickson, G. H., Han, S., & Segalman, R. A. (2023). Design of Soft Material Surfaces with Rationally Tuned Water Diffusivity. Acs Central Science, 9, 1019-1024.

2022

Cosolvent Exclusion Drives Protein Stability in Trimethylamine N-Oxide and Betaine Solutions
Ganguly, P., ak, D. B. \, Polak, J., Fagan, P., y, M. D. \v c\ \insk\, van der Vegt, N. F. A., et al. (2022). Cosolvent Exclusion Drives Protein Stability in Trimethylamine N-Oxide and Betaine Solutions. The Journal Of Physical Chemistry Letters, 13, 7980\textendash7986.
Improving the kinetics and dark equilibrium of donor-acceptor Stenhouse adduct by triene backbone design
Peterson, J. A., Stricker, F., & de Alaniz, J. R. (2022). Improving the kinetics and dark equilibrium of donor-acceptor Stenhouse adduct by triene backbone design. Chemical Communications.
Influence of hydrocarbon feed additives on the high-temperature pyrolysis of methane in molten salt bubble column reactors
Palmer, C., Gordon, M. J., Metiu, H., & McFarland, E. W. (2022). Influence of hydrocarbon feed additives on the high-temperature pyrolysis of methane in molten salt bubble column reactors. Reaction Chemistry \& Engineering.
Topological surface states and flat bands in the kagome superconductor CsV3Sb5
Hu, Y., Teicher, S. M. L., Ortiz, B. R., Luo, Y., Peng, S., Huai, L., et al. (2022). Topological surface states and flat bands in the kagome superconductor CsV3Sb5. Science Bulletin, 67, 495\textendash500.
A Transfer Free Energy Based Implicit Solvent Model for Protein Simulations in Solvent Mixtures: Urea-Induced Denaturation as a Case Study
Arsiccio, A., Ganguly, P., & Shea, J. -E. (2022). A Transfer Free Energy Based Implicit Solvent Model for Protein Simulations in Solvent Mixtures: Urea-Induced Denaturation as a Case Study. The Journal Of Physical Chemistry B.