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

2018

First-principles calculations of optical transitions at native defects and impurities in ZnO
Lyons, J. L., Varley, J. B., Janotti, A., & Van de Walle, C. G. (2018). First-principles calculations of optical transitions at native defects and impurities in ZnO. Presented at the. International Society for Optics and Photonics. (Original work published 02/2018 C.E.)
First-principles characterization of defects in WO 3
Wang, W., Peelaers, H., Shen, J. -X., Janotti, A., & Van de Walle, C. G. (2018). First-principles characterization of defects in WO 3. Presented at the. International Society for Optics and Photonics.
First-principles study of direct and indirect optical absorption in BaSnO3
Kang, Y., Peelaers, H., Krishnaswamy, K., & Van de Walle, C. G. (2018). First-principles study of direct and indirect optical absorption in BaSnO3. Applied Physics Letters, 112, 062106. (Original work published 02/2018 C.E.)
Fluctuating hydrodynamic methods for fluid-structure interactions in confined channel geometries
Wang, Y., Lei, H. U. A. N., & Atzberger, P. J. (2018). Fluctuating hydrodynamic methods for fluid-structure interactions in confined channel geometries. Applied Mathematics And Mechanics, 39, 125\textendash152. (Original work published 12/2017 C.E.)
Frozen Gaussian approximation for 3-D elastic wave equation and seismic tomography
Hateley, J. C., Chai, L., Tong, P., & Yang, X. (2018). Frozen Gaussian approximation for 3-D elastic wave equation and seismic tomography. Geophysical Journal International, 216, 1394\textendash1412. https://doi.org/https://doi.org/10.1093/gji/ggy498
Frozen Gaussian approximation for 3D seismic tomography
Chai, L., Tong, P., & Yang, X. (2018). Frozen Gaussian approximation for 3D seismic tomography. Inverse Problems, 34, 055004. (Original work published 03/2018 C.E.)
High-Performance Architecture Using Fast Dynamic Reconfigurable Accelerators
Yang, P. -L., & Marek-Sadowska, M. (2018). High-Performance Architecture Using Fast Dynamic Reconfigurable Accelerators. Ieee Transactions On Very Large Scale Integration (Vlsi) Systems, 26. https://doi.org/10.1109/TVLSI.2018.2814627 (Original work published 07/2018 C.E.)
How nature covers its bases
Boldissar, S., & De Vries, M. S. (2018). How nature covers its bases. Physical Chemistry Chemical Physics, 20, 9701\textendash9716. (Original work published 03/2018 C.E.)
Hydrogen Bonding Controls the Structural Evolution in Perovskite-Related Hybrid Platinum (IV) Iodides
Evans, H. A., Fabini, D. H., Andrews, J. L., Koerner, M., Preefer, M. B., Wu, G., et al. (2018). Hydrogen Bonding Controls the Structural Evolution in Perovskite-Related Hybrid Platinum (IV) Iodides. Inorganic Chemistry, 57, 10375\textendash10382. https://doi.org/https://doi.org/10.1021/acs.inorgchem.8b01597
Impact of point defects on electrochromism in WO 3
Wang, W., Peelaers, H., Shen, J. -X., Janotti, A., & Van de Walle, C. G. (2018). Impact of point defects on electrochromism in WO 3. Presented at the. International Society for Optics and Photonics. (Original work published 02/2018 C.E.)
In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution
Joswiak, M. N., Peters, B., & Doherty, M. F. (2018). In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution. Crystal Growth \& Design, 18, 6302\textendash6306. https://doi.org/https://doi.org/10.1021/acs.cgd.8b01184
Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces
Joswiak, M. N., Doherty, M. F., & Peters, B. (2018). Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces. Proceedings Of The National Academy Of Sciences, 201713452. (Original work published 01/2018 C.E.)
Marangoni Flows during Nonsolvent Induced Phase Separation
Tree, D. R., Iwama, T., Delaney, K. T., Lee, J., & Fredrickson, G. H. (2018). Marangoni Flows during Nonsolvent Induced Phase Separation. Acs Macro Letters, 7, 582\textendash586. (Original work published 04/2018 C.E.)
Metabolic characterization of anaerobic fungi provides a path forward for bioprocessing of crude lignocellulose
Henske, J. K., Wilken, S. E., Solomon, K., Smallwood, C. R., Shutthanandan, V., Evans, J. E., et al. (2018). Metabolic characterization of anaerobic fungi provides a path forward for bioprocessing of crude lignocellulose. Biotechnology And Bioengineering. (Original work published 12/2017 C.E.)
MODELING PLASTIC DEFORMATION OF NANO/SUBMICRON-SIZED TUNGSTEN PILLARS UNDER COMPRESSION: A COARSE-GRAINED ATOMISTIC APPROACH
Xu, S. (2018). MODELING PLASTIC DEFORMATION OF NANO/SUBMICRON-SIZED TUNGSTEN PILLARS UNDER COMPRESSION: A COARSE-GRAINED ATOMISTIC APPROACH. International Journal For Multiscale Computational Engineering, 16. https://doi.org/10.1615/IntJMultCompEng.2018026027
Nanoindentation/scratching at finite temperatures: Insights from atomistic-based modeling
Chavoshi, S. Z., & Xu, S. (2018). Nanoindentation/scratching at finite temperatures: Insights from atomistic-based modeling. Progress In Materials Science. https://doi.org/https://doi.org/10.1016/j.pmatsci.2018.09.002
Nanoparticle transport across model cellular membranes: when do solubility-diffusion models break down?
Smith, D. J., Leal, L. G., Mitragotri, S., & Shell, M. S. (2018). Nanoparticle transport across model cellular membranes: when do solubility-diffusion models break down?. Journal Of Physics D: Applied Physics, 51, 1-15. (Original work published 06/18 C.E.)
Native point defects and impurities in hexagonal boron nitride
Weston, L., Wikramaratne, D., Alkauskas, A., & Van de Walle, C. G. (2018). Native point defects and impurities in hexagonal boron nitride. Physical Review B, 1-13. (Original work published 06/18 C.E.)
Open Marketplace and Service Orchestration for Virtual Optical Networks
Bhat, S., & Rouskas, G. N. (2018). Open Marketplace and Service Orchestration for Virtual Optical Networks. (Original work published 06/2018 C.E.)
Origins of n-type doping difficulties in perovskite stannates
Weston, L., Bjaalie, L., Krishnaswamy, K., & Van de Walle, C. G. (2018). Origins of n-type doping difficulties in perovskite stannates. Physical Review B, 97, 054112. (Original work published 02/2018 C.E.)