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

2019

Linear Scaling Self-Consistent Field Theory with Spectral Contour Accuracy
Vigil, D. L., ia-Cervera, C. J. G. \ \, Delaney, K. T., & Fredrickson, G. H. (2019). Linear Scaling Self-Consistent Field Theory with Spectral Contour Accuracy. Acs Macro Letters, 8, 1402\textendash1406. https://doi.org/10.1021/acsmacrolett.9b00632
Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies
Fabini, D. H., Koerner, M., & Seshadri, R. (2019). Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies. Chemistry Of Materials. https://doi.org/10.1021/acs.chemmater.8b04542
Demographic Obstacles to European Growth
Cooley, T. F., Henriksen, E., & Nusbaum, C. (2019). Demographic Obstacles to European Growth. https://doi.org/10.3386/w26503
Deep Neural Network Classifier for Variable Stars with Novelty Detection Capability
Tsang, B. T. -H., & Schultz, W. C. (2019). Deep Neural Network Classifier for Variable Stars with Novelty Detection Capability. The Astrophysical Journal Letters, 877, L14. https://doi.org/https://doi.org/10.3847/2041-8213/ab212c
Decoding signatures of structure, bulk thermodynamics, and solvation in three-body angle distributions of rigid water models
Monroe, J. I., & Shell, S. (2019). Decoding signatures of structure, bulk thermodynamics, and solvation in three-body angle distributions of rigid water models. The Journal Of Chemical Physics, 151, 094501. https://doi.org/10.1063/1.5111545
Contrasting Dielectric Properties of Electrolyte Solutions with Polar and Polarizable Solvents
Grzetic, D. J., Delaney, K. T., & Fredrickson, G. H. (2019). Contrasting Dielectric Properties of Electrolyte Solutions with Polar and Polarizable Solvents. Physical Review Letters, 122. https://doi.org/10.1103/PhysRevLett.122.128007 (Original work published 03/2019 C.E.)
Connecting the Simpler Structures to Topologically Close-Packed Phases
Natarajan, A. R., & Van der Ven, A. (2019). Connecting the Simpler Structures to Topologically Close-Packed Phases. Physical Review Letters, 121, 255701. https://doi.org/https://doi.org/10.1103/PhysRevLett.121.255701
Complete Phase Diagram for Liquid\textendashLiquid Phase Separation of Intrinsically Disordered Proteins
McCarty, J., Delaney, K. T., Danielsen, S. P. O., Fredrickson, G. H., & Shea, J. -E. (2019). Complete Phase Diagram for Liquid\textendashLiquid Phase Separation of Intrinsically Disordered Proteins. The Journal Of Physical Chemistry Letters, 10, 1644-1652. https://doi.org/10.1021/acs.jpclett.9b00099 (Original work published 03/2019 C.E.)
A comparison of different continuum approaches in modeling mixed-type dislocations in Al
Xu, S., Smith, L., Mianroodi, J. R., Hunter, A., Svendsen, B., & Beyerlein, I. (2019). A comparison of different continuum approaches in modeling mixed-type dislocations in Al. Modelling And Simulation In Materials Science And Engineering. https://doi.org/https://doi.org/10.1088/1361-651X/ab2d16
Charge Recombination Dynamics in Organic Photovoltaic Systems with Enhanced Dielectric Constant
Hughes, M. P., Rosenthal, K. D., Dasari, R. R., Luginbuhl, B. R., Yurash, B., Marder, S. R., & Nguyen, T. -Q. (2019). Charge Recombination Dynamics in Organic Photovoltaic Systems with Enhanced Dielectric Constant. Advanced Functional Materials, 1901269. https://doi.org/https://doi.org/10.1002/adfm.201901269
Characterization of fracture in topology-optimized bioinspired networks
Nguyen, C., Peetz, D., Elbanna, A. E., & Carlson, J. M. (2019). Characterization of fracture in topology-optimized bioinspired networks. Physical Review E, 100, 042402. https://doi.org/10.1103-PhysRevE.100.042402
The capricious nature of iodine catenation in I2 excess, perovskite-derived hybrid Pt(IV) compounds
Evans, H. A., Andrews, J. L., Fabini, D. H., Preefer, M. B., Wu, G., Cheetham, A. K., et al. (2019). The capricious nature of iodine catenation in I2 excess, perovskite-derived hybrid Pt(IV) compounds. Chemical Communications, 55, 588-591. https://doi.org/10.1039/c8cc07536k (Original work published 01/2019 C.E.)
Atomistic simulations of dipole tilt wall stability in thin films
Jun, X., Shuozhi, X., & Beyerlein, I. (2019). Atomistic simulations of dipole tilt wall stability in thin films. Thin Solid Films. https://doi.org/10.1016/j.tsf.2019.137457 (Original work published 07/2019 C.E.)
Ab initio computation for solid-state 31 P NMR of inorganic phosphates: revisiting X-ray structures
Pilar, K., Deng, Z., Preefer, M. B., Cooley, J. A., ement, R. ele C. \, Seshadri, R., & Cheetham, A. K. (2019). Ab initio computation for solid-state 31 P NMR of inorganic phosphates: revisiting X-ray structures. Physical Chemistry Chemical Physics. https://doi.org/10.1039/c9cp01420a
Ab initio study of enhanced thermal conductivity in ordered AlGaO3 alloys
Mu, S., Peelaers, H., & Van de Walle, C. G. (2019). Ab initio study of enhanced thermal conductivity in ordered AlGaO3 alloys. Applied Physics Letters, 115, 242103. https://doi.org/10.1063/1.5131755
Ab initio-informed phase-field modeling of dislocation core structures in equal-molar CoNiRu multi-principal element alloys
Su, Y., Xu, S., & Beyerlein, I. (2019). Ab initio-informed phase-field modeling of dislocation core structures in equal-molar CoNiRu multi-principal element alloys. Modelling And Simulation In Materials Science And Engineering. https://doi.org/10.1088/1361-651X/ab3b62
Atomic-Level Insight into the Post Synthesis Bandgap Engineering of a Lewis Basic Polymer Using the Lewis Acid Tris (pentafluorophenyl) borane
Yurash, B., Leifert, D., Reddy, G. N. M., Cao, D. X., Biberger, S., Brus, V., et al. (2019). Atomic-Level Insight into the Post Synthesis Bandgap Engineering of a Lewis Basic Polymer Using the Lewis Acid Tris (pentafluorophenyl) borane. Chemistry Of Materials. https://doi.org/10.1021/acs.chemmater.9b01224
Atroposelective Total Synthesis of the Fourfold ortho-Substituted Naphthyltetrahydroisoquinoline Biaryl O, N-Dimethylhamatine
Lipshutz, B. H., Slack, E., Seupel, R., Aue, D., & Bringmann, G. (2019). Atroposelective Total Synthesis of the Fourfold ortho-Substituted Naphthyltetrahydroisoquinoline Biaryl O, N-Dimethylhamatine. Chemistry\Textendasha European Journal. https://doi.org/10.1002/chem.201903832
Beamspace Local LMMSE: An Efficient Digital Backend for mmWave Massive MIMO
Abdelghany, M., Madhow, U., & Tölli, A. (2019). Beamspace Local LMMSE: An Efficient Digital Backend for mmWave Massive MIMO. Presented at the. IEEE. https://doi.org/10.1109/SPAWC.2019.8815585
Barrier from chaos: operator entanglement dynamics of the reduced density matrix
Wang, H., & Zhou, T. (2019). Barrier from chaos: operator entanglement dynamics of the reduced density matrix. Journal Of High Energy Physics, 2019, 20. https://doi.org/10.1007/JHEP12(2019)020