Publications

CSC research acknowledged in publications and presentations.

Please remember to continue to acknowledge the use of CSC resources with

 

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

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.)
PCCP
Van de Walle, C. G. (2018). PCCP. Phys. Chem. Chem. Phys, 20, 12373\textendash12380. (Original work published 01/2018 C.E.)
Posner molecules: from atomic structure to nuclear spins
Swift, M. W., Van de Walle, C. G., & Fisher, M. P. A. (2018). Posner molecules: from atomic structure to nuclear spins. Physical Chemistry Chemical Physics, 12373-12380. (Original work published 01/18 C.E.)
Principles for Optimal Cooperativity in Allosteric Materials
Yan, L., Ravasio, R., Brito, C., & Wyart, M. (2018). Principles for Optimal Cooperativity in Allosteric Materials. Biophysical Journal, 114, 2787-2798. (Original work published 06/18 C.E.)
Quantitative analysis of zero-field splitting parameter distributions in Gd (iii) complexes
Clayton, J. A., Keller, K., Qi, M., Wegner, J., Koch, V., Hintz, H., et al. (2018). Quantitative analysis of zero-field splitting parameter distributions in Gd (iii) complexes. Physical Chemistry Chemical Physics, 20, 10470\textendash10492. (Original work published 04/2018 C.E.)
Quantum Zeno effect and the many-body entanglement transition
Li, Y., Chen, X., & Fisher, M. P. A. (2018). Quantum Zeno effect and the many-body entanglement transition. Physical Review B, 98, 205136. https://doi.org/https://doi.org/10.1103/PhysRevB.98.205136
Recursive alloy Hamiltonian construction and its application to the Ni-Al-Cr system
Goiri, J. G., & Van der Ven, A. (2018). Recursive alloy Hamiltonian construction and its application to the Ni-Al-Cr system. Acta Materialia. (Original work published 06/18 C.E.)
SCFT Study of Diblock Copolymer Melts in Electric Fields: Selective Stabilization of Orthorhombic Fddd Network Phase
Martin, J. M., Li, W., Delaney, K. T., & Fredrickson, G. H. (2018). SCFT Study of Diblock Copolymer Melts in Electric Fields: Selective Stabilization of Orthorhombic Fddd Network Phase. Macromolecules, 51, 3369\textendash3378. https://doi.org/https://doi.org/10.1021/acs.macromol.8b00394
Structural and electronic properties of Ga2O3-Al2O3 alloys
Peelaers, H., Varley, J. B., Speck, J. S., & Van de Walle, C. G. (2018). Structural and electronic properties of Ga2O3-Al2O3 alloys. Applied Physics Letters, 112. https://doi.org/https://doi.org/10.1063/1.5036991 (Original work published 06/2018 C.E.)
Substrate-based differential expression analysis reveals control of biomass degrading enzymes in Pycnoporus cinnabarinus
Henske, J. K., Springer, S. D., O\textquoterightMalley, M. A., & Butler, A. (2018). Substrate-based differential expression analysis reveals control of biomass degrading enzymes in Pycnoporus cinnabarinus. Biochemical Engineering Journal, 130, 83\textendash89. (Original work published 02/2018 C.E.)
Target bounds on reaction selectivity via Feinberg\textquoterights CFSTR equivalence principle
Frumkin, J. A., & Doherty, M. F. (2018). Target bounds on reaction selectivity via Feinberg\textquoterights CFSTR equivalence principle. Aiche Journal, 64, 926\textendash939. (Original work published 09/2017 C.E.)