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

2020

The First Ultracompact Roche Lobe\textendashFilling Hot Subdwarf Binary
Kupfer, T., Bauer, E. B., Marsh, T. R., van Roestel, J., Bellm, E. C., Burdge, K. B., et al. (2020). The First Ultracompact Roche Lobe\textendashFilling Hot Subdwarf Binary. The Astrophysical Journal, 891, 45. https://doi.org/10.3847/1538-4357/ab72ff
The First Ultracompact Roche Lobe\textendashFilling Hot Subdwarf Binary
Kupfer, T., Bauer, E. B., Marsh, T. R., van Roestel, J., Bellm, E. C., Burdge, K. B., et al. (2020). The First Ultracompact Roche Lobe\textendashFilling Hot Subdwarf Binary. The Astrophysical Journal, 891, 45. https://doi.org/https://doi.org/10.3847/1538-4357/ab72ff
First-principles calculations of hyperfine interaction, binding energy, and quadrupole coupling for shallow donors in silicon
Swift, M. W., Peelaers, H., Mu, S., Morton, J. J. L., & Van de Walle, C. G. (2020). First-principles calculations of hyperfine interaction, binding energy, and quadrupole coupling for shallow donors in silicon. Npj Computational Materials, 6, 1\textendash9. https://doi.org/10.17172/NOMAD/2020.10.21-1.
First-principles study of transport in WO 3
Wang, W., Kang, Y., Peelaers, H., Krishnaswamy, K., & Van de Walle, C. G. (2020). First-principles study of transport in WO 3. Physical Review B, 101, 045116. https://doi.org/10.1103/PhysRevB.101.045116
First-principles surface energies for monoclinic Ga2O3 and Al2O3 and consequences for cracking of (Al x Ga1- x) 2O3
Mu, S., Wang, M., Peelaers, H., & Van de Walle, C. G. (2020). First-principles surface energies for monoclinic Ga2O3 and Al2O3 and consequences for cracking of (Al x Ga1- x) 2O3. Apl Materials, 8, 091105. https://doi.org/10.1063/5.0019915
Irradiation of Nanostrained Monolayer WSe $ _2 $ for Site-Controlled Single-Photon Emission up to 150 K
Parto, K., Banerjee, K., & Moody, G. (2020). Irradiation of Nanostrained Monolayer WSe $ _2 $ for Site-Controlled Single-Photon Emission up to 150 K. Arxiv Preprint Arxiv:2009.07315. https://doi.org/arXiv:2009.07315
Monomer Sequence Effects on Interfacial Width and Mixing in Self-Assembled Diblock Copolymers
Patterson, A. L., Yu, B., Danielsen, S. P. O., Davidson, E. C., Fredrickson, G. H., & Segalman, R. A. (2020). Monomer Sequence Effects on Interfacial Width and Mixing in Self-Assembled Diblock Copolymers. Macromolecules. https://doi.org/10.1021/acs.macromol.9b02426
Mechanisms of Asymmetric Membrane Formation in Nonsolvent-Induced Phase Separation
Garcia, J. U., Iwama, T., Chan, E. Y., Tree, D. R., Delaney, K. T., & Fredrickson, G. H. (2020). Mechanisms of Asymmetric Membrane Formation in Nonsolvent-Induced Phase Separation. Acs Macro Letters, 9, 1617\textendash1624. https://doi.org/10.1021/acsmacrolett.0c00609
Mapping skyrmion stability in uniaxial lacunar spinel magnets from first principles
Kitchaev, D. A., Schueller, E. C., & Van der Ven, A. (2020). Mapping skyrmion stability in uniaxial lacunar spinel magnets from first principles. Physical Review B, 101, 054409. https://doi.org/10.1103/PhysRevB.101.054409
Magnetostructural coupling from competing magnetic and chemical bonding effects
Bocarsly, J. D., Johannes, M. D., Wilson, S. D., & Seshadri, R. (2020). Magnetostructural coupling from competing magnetic and chemical bonding effects. Physical Review Research, 2, 042048. https://doi.org/10.1103/PhysRevResearch.2.042048
Local slip resistances in equal-molar MoNbTi multi-principal element alloy
Xu, S., Su, Y., Jian, W. -R., & Beyerlein, I. J. (2020). Local slip resistances in equal-molar MoNbTi multi-principal element alloy. Acta Materialia. https://doi.org/10.1016/j.actamat.2020.10.042
Learning composition-transferable coarse-grained models: Designing external potential ensembles to maximize thermodynamic information
Shen, K., Sherck, N., Nguyen, M., Yoo, B., Köhler, S., Speros, J., et al. (2020). Learning composition-transferable coarse-grained models: Designing external potential ensembles to maximize thermodynamic information. The Journal Of Chemical Physics, 153, 154116. https://doi.org/10.1063/5.0022808
Latent Models of Molecular Dynamics Data: Automatic Order Parameter Generation for Peptide Fibrillization
Charest, N., Tro, M., Bowers, M. T., & Shea, J. -E. (2020). Latent Models of Molecular Dynamics Data: Automatic Order Parameter Generation for Peptide Fibrillization. The Journal Of Physical Chemistry B, 124, 8012\textendash8022. https://doi.org/10.1021/acs.jpcb.0c05763
Kinetic sequencing (k-Seq) as a massively parallel assay for ribozyme kinetics: utility and critical parameters
Shen, Y., Pressman, A. D., Janzen, E., & Chen, I. A. (2020). Kinetic sequencing (k-Seq) as a massively parallel assay for ribozyme kinetics: utility and critical parameters. Biorxiv. https://doi.org/10.1093/nar/gkab199
Indexing of electron back-scatter diffraction patterns using a convolutional neural network
Ding, Z., Pascal, E., & De Graef, M. (2020). Indexing of electron back-scatter diffraction patterns using a convolutional neural network. Acta Materialia, 199, 370\textendash382. https://doi.org/10.1016/j.actamat.2020.08.046
Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression
Khan, S. A., Vandervelden, C. A., Scott, S. L., & Peters, B. (2020). Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression. Reaction Chemistry \& Engineering, 5, 66\textendash76. https://doi.org/10.1039/C9RE00357F
Heightened Cold-Denaturation of Proteins at the Ice-Water Interface
Arsiccio, A., McCarty, J., Pisano, R., & Shea, J. -E. (2020). Heightened Cold-Denaturation of Proteins at the Ice-Water Interface. Journal Of The American Chemical Society. https://doi.org/10.1021/jacs.9b13454
A high efficiency photon veto for the Light Dark Matter eXperiment
Akesson, T. \r, Blinov, N., Bryngemark, L., Colegrove, O., Collura, G., Dukes, C., et al. (2020). A high efficiency photon veto for the Light Dark Matter eXperiment. Journal Of High Energy Physics, 2020, 1\textendash35. https://doi.org/10.1007/JHEP04(2020)003
High order magnon bound states in the quasi-one-dimensional antiferromagnet $$\backslash$alpha $-NaMnO $ _2$
Dally, R. L., Heng, A., Keselman, A., Bordelon, M. M., Stone, M. B., Balents, L., & Wilson, S. D. (2020). High order magnon bound states in the quasi-one-dimensional antiferromagnet $$\backslash$alpha $-NaMnO $ _2$. Arxiv Preprint Arxiv:2001.07300. https://doi.org/https://arxiv.org/abs/2001.07300v1
Interfacial structure and strain accommodation in two-phase Nb Co 1.2 Sn Heusler intermetallics
Eggeler, Y. M., Levin, E. E., Wang, F., Kitchaev, D. A., Van der Ven, A., Seshadri, R., et al. (2020). Interfacial structure and strain accommodation in two-phase Nb Co 1.2 Sn Heusler intermetallics. Physical Review Materials, 4, 093601. https://doi.org/10.1103/PhysRevMaterials.4.093601