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

Direct Detection of Paired Aluminum Heteroatoms in Chabazite Zeolite Catalysts and Their Significance for Methanol Dehydration Reactivity
Schmithorst, M., Prasad, S., Moini, A., & Chmelka, B. F. (2023). Direct Detection of Paired Aluminum Heteroatoms in Chabazite Zeolite Catalysts and Their Significance for Methanol Dehydration Reactivity. Journal Of The American Chemical Society, 145, 18215-18220.
Photon-rejection power of the Light Dark Matter eXperiment in an 8 GeV beam
AAkesson, T., Bravo, C., Brennan, L., Bryngemark, L., Butti, P., Dukes, C., et al. (2023). Photon-rejection power of the Light Dark Matter eXperiment in an 8 GeV beam. Journal Of High Energy Physics, 2023, 1-30.
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.
Spatial Decay and Limits of Quantum Solute—Solvent Interactions
Weng, G., Pang, A., & Vlcek, V. (2023). Spatial Decay and Limits of Quantum Solute—Solvent Interactions. The Journal Of Physical Chemistry Letters, 14, 2473-2480.
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.
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.
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.
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.
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.
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.
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.
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.
A Small Tau Fragment Specifically Templates Four Repeat Tau Aggregates Through Multiple Generations.
Longhini, A. P., Dubose, A., Lobo, S., Vijayan, V., Bai, Y., Keane, E., et al. (2023). A Small Tau Fragment Specifically Templates Four Repeat Tau Aggregates Through Multiple Generations. Biorxiv: The Preprint Server For Biology.
Polymorphism in Weberite Na2Fe2F7 and its Effects on Electrochemical Properties as a Na-Ion Cathode
Foley, E. E., Wu, V. C., Jin, W., Cui, W., Yoshida, E., Manche, A., & ement, R. ele J. C. \. (2023). Polymorphism in Weberite Na2Fe2F7 and its Effects on Electrochemical Properties as a Na-Ion Cathode. Chemistry Of Materials, 35, 3614-3627.
Phase-field modeling of dislocation—interstitial interactions
Fey, L. T. W., Reynolds, C., Hunter, A., & Beyerlein, I. J. (2023). Phase-field modeling of dislocation—interstitial interactions. Journal Of The Mechanics And Physics Of Solids, 179, 105370.
Dynamical effects of magnetic opacity in neutron star accretion columns
Sheng, X., Zhang, L., Blaes, O., & Jiang, Y. -F. (2023). Dynamical effects of magnetic opacity in neutron star accretion columns. Monthly Notices Of The Royal Astronomical Society, 524, 2431-2445.
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.
A machine learning model to predict yield surfaces from crystal plasticity simulations
Nascimento, A. (2023). A machine learning model to predict yield surfaces from crystal plasticity simulations. International Journal Of Plasticity, 161, 103507.
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.