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

Motility induced phase separation of deformable cells
Hopkins, A., Loewe, B., Chiang, M., Marenduzzo, D., & Marchetti, C. (2023). Motility induced phase separation of deformable cells. Soft Matter, 19, 8172-8178.
Effect of Cosolutes on the Aggregation of a Tau Fragment: A Combined Experimental and Simulation Approach
Arsiccio, A., Liu, X., Ganguly, P., Buratto, S. K., Bowers, M. T., & Shea, J. -E. (2023). Effect of Cosolutes on the Aggregation of a Tau Fragment: A Combined Experimental and Simulation Approach. The Journal Of Physical Chemistry B, 127, 4022-4031.
Late Pleistocene 100-kyr glacial cycles paced by precession forcing of summer insolation
Hobart, B., Lisiecki, L., Rand, D., Lee, T., & Lawrence, C. (2023). Late Pleistocene 100-kyr glacial cycles paced by precession forcing of summer insolation. Nature Geoscience, 16, 717-722.
Dislocation cells in additively manufactured metallic alloys characterized by electron backscatter diffraction pattern sharpness
Wang, F., Stinville, J. -C., Charpagne, M., Echlin, M. L. P., Agnew, S., Pollock, T. M., et al. (2023). Dislocation cells in additively manufactured metallic alloys characterized by electron backscatter diffraction pattern sharpness. Materials Characterization, 197, 112673.
Redox Mechanisms, Structural Changes, and Electrochemistry of the Wadsley—Roth Li x TiNb2O7 Electrode Material
Saber, M., Behara, S. S., & Van der Ven, A. (2023). Redox Mechanisms, Structural Changes, and Electrochemistry of the Wadsley—Roth Li x TiNb2O7 Electrode Material. Chemistry Of Materials, 35, 9657-9668.
Relationships between Water’s Structure and Solute Affinity at Polypeptoid Brush Surfaces
Jiao, S., Brown, D., & Shell, S. (2023). Relationships between Water’s Structure and Solute Affinity at Polypeptoid Brush Surfaces. Langmuir.
Predicting solubility and driving forces for crystallization using the absolute chemical potential route
Khanna, V., Doherty, M. F., & Peters, B. (2023). Predicting solubility and driving forces for crystallization using the absolute chemical potential route. Molecular Physics, 121, e2155595.
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.
Design, Synthesis, and Application of a Water-soluble Photocage for Aqueous Cyclopentadiene-based Diels-Alder Photoclick Chemistry in Hydrogels
Bailey, S. J., Hopkins, E., Rael, K., Hashmi, A., Urue\~na, J., Wilson, M. Z., & de Alaniz, J. R. (2023). Design, Synthesis, and Application of a Water-soluble Photocage for Aqueous Cyclopentadiene-based Diels-Alder Photoclick Chemistry in Hydrogels. Angewandte Chemie International Edition, 62, e202301157.
Global transcontinental power pools for low-carbon electricity
Yang, H., Deshmukh, R., & Suh, S. (2023). Global transcontinental power pools for low-carbon electricity. Nature Communications, 14, 8350.
Twin Boundaries Contribute to The First Cycle Irreversibility of LiNiO2
Nguyen, H., Silverstein, R., Zaveri, A., Cui, W., Kurzhals, P., Sicolo, S., et al. (2023). Twin Boundaries Contribute to The First Cycle Irreversibility of LiNiO2. Advanced Functional Materials, 2306168.
Chemical and structural factors affecting the stability of Wadsley—Roth block phases
Saber, M., Reynolds, C., Li, J., Pollock, T. M., & Van der Ven, A. (2023). Chemical and structural factors affecting the stability of Wadsley—Roth block phases. Inorganic Chemistry, 62, 17317-17332.
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.

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.