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

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.
Critical Shape for the Growth of Grain Boundary Twin Embryos in Mg and Mg Alloys: Crystal Plasticity Modeling
Su, Y., Kumar, A., & Beyerlein, I. J. (2022). Critical Shape for the Growth of Grain Boundary Twin Embryos in Mg and Mg Alloys: Crystal Plasticity Modeling. Alloys, 1, 212\textendash231.
Ideal simple shear strengths of two HfNbTaTi-based quinary refractory multi-principal element alloys
Xu, S., Jian, W. -R., & Beyerlein, I. J. (2022). Ideal simple shear strengths of two HfNbTaTi-based quinary refractory multi-principal element alloys. Apl Materials, 10, 111107.
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.
Integrated single-cell sequencing reveals principles of epigenetic regulation of human gastrulation and germ cell development in a 3D organoid model
Chialastri, A., Karzbrun, E., Khankhel, A. H., Radeke, M. J., Streichan, S. J., & Dey, S. S. (2022). Integrated single-cell sequencing reveals principles of epigenetic regulation of human gastrulation and germ cell development in a 3D organoid model. Biorxiv.
Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor
Sebti, E., Evans, H. A., Chen, H., Richardson, P. M., White, K. M., Giovine, R., et al. (2022). Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor. Journal Of The American Chemical Society.
Stochastic cRPA calculations of screened interactions in graphene moire states at high pressures
Romanova, M., & Vlcek, V. (2022). Stochastic cRPA calculations of screened interactions in graphene moire states at high pressures. Bulletin Of The American Physical Society.
Synthetic control of structure and conduction properties in Na\textendashY\textendashZr\textendashCl solid electrolytes
Sebti, E., Qi, J., Richardson, P. M., Ridley, P., Wu, E. A., Banerjee, S., et al. (2022). Synthetic control of structure and conduction properties in Na\textendashY\textendashZr\textendashCl solid electrolytes. Journal Of Materials Chemistry A, 10, 21565\textendash21578.
Tachykinin Neuropeptides and Amyloid β (25\textendash35) Assembly: Friend or Foe?
Liu, X., Ganguly, P., Jin, Y., Jhatro, M. J., Shea, J. -E., Buratto, S. K., & Bowers, M. T. (2022). Tachykinin Neuropeptides and Amyloid β (25\textendash35) Assembly: Friend or Foe?. Journal Of The American Chemical Society, 144, 14614\textendash14626.
Thick interface size effect on dislocation transmission in nanolaminates
Xu, S., Cheng, J. Y., Mara, N. A., & Beyerlein, I. J. (2022). Thick interface size effect on dislocation transmission in nanolaminates. Presented at the. IOP Publishing.
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.
Transitions in the morphology and critical stresses of gliding dislocations in multiprincipal element alloys
Fey, L. T. W., Xu, S., Su, Y., Hunter, A., & Beyerlein, I. J. (2022). Transitions in the morphology and critical stresses of gliding dislocations in multiprincipal element alloys. Physical Review Materials, 6, 013605.
Transport in a kicked Aubry-Andr\ e Harper model
Pagett, J., Shimasaki, T., Prichard, M., Kondakci, H., Bai, Y., Dotti, P., et al. (2022). Transport in a kicked Aubry-Andr\ e Harper model. Bulletin Of The American Physical Society.