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

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.)
Tension-compression asymmetry in plasticity of nanotwinned 3C-SiC nanocrystals
Chavoshi, S. Z., & Xu, S. (2018). Tension-compression asymmetry in plasticity of nanotwinned 3C-SiC nanocrystals. Journal Of Applied Physics, 124, 095103. https://doi.org/https://doi.org/10.1063/1.5046949
Thermal tuning capabilities of semiconductor metasurface resonators
Lewi, T., Butakov, N. A., & Schuller, J. A. (2018). Thermal tuning capabilities of semiconductor metasurface resonators. Arxiv, Optics, 1-18. (Original work published 02/18 C.E.)
Topological Methods for Polymeric Materials: Characterizing the
Panagiotou, E., Millett, K., & Atzberger, P. J. (2018). Topological Methods for Polymeric Materials: Characterizing the. (Original work published 01/2018 C.E.)
Towards All-digital mmWave Massive MIMO: Designing around Nonlinearities
Abdelghany, M., Farid, A. A., Madhow, U., & Rodwell, M. J. W. (2018). Towards All-digital mmWave Massive MIMO: Designing around Nonlinearities. Presented at the. https://doi.org/10.1109/ACSSC.2018.8645214 (Original work published Oct)
Twinning effects in the single/nanocrystalline cubic silicon carbide subjected to nanoindentation loading
Chavoshi, S. Z., & Xu, S. (2018). Twinning effects in the single/nanocrystalline cubic silicon carbide subjected to nanoindentation loading. Materialia, 3, 304\textendash325. https://doi.org/https://doi.org/10.1016/j.mtla.2018.09.003
Ultralow thermal conductivity in a two-dimensional material due to surface-enhanced resonant bonding
Yue, S. -Y., Xu, T., & Liao, B. (2018). Ultralow thermal conductivity in a two-dimensional material due to surface-enhanced resonant bonding. Materials Today Physics, 7, 89\textendash95. https://doi.org/https://doi.org/10.1016/j.mtphys.2018.11.005

2017

1,2,3,4,6-penta-O-galloyl-β-d-glucopyranose binds to the N-terminal metal binding region to inhibit amyloid β-protein oligomer and fibril formation
de Almeida, N. \ alia E. C., Do, T. D., LaPointe, N. E., Tro, M., Feinstein, S. C., Shea, J. -E., & Bowers, M. T. (2017). 1,2,3,4,6-penta-O-galloyl-β-d-glucopyranose binds to the N-terminal metal binding region to inhibit amyloid β-protein oligomer and fibril formation. International Journal Of Mass Spectrometry, 420. https://doi.org/10.1016/j.ijms.2016.09.018 (Original work published 09/2017 C.E.)
Acceptor doping in the proton conductor SrZrO 3
Weston, L., Janotti, A., Cui, X. Y., Stampfl, C., & Van de Walle, C. G. (2017). Acceptor doping in the proton conductor SrZrO 3. Physical Chemistry Chemical Physics, 19, 11485\textendash11491. https://doi.org/10.1039/C7CP01471F (Original work published 04/2017 C.E.)
Analysis of in vitro evolution reveals the underlying distribution of catalytic activity among random sequences
Pressman, A., Moretti, J. E., Campbell, G. W., Müller, U. F., & Chen, I. A. (2017). Analysis of in vitro evolution reveals the underlying distribution of catalytic activity among random sequences. Nucleic Acids Research. https://doi.org/10.1093/nar/gkx540 (Original work published 08/2017 C.E.)
The Application of Computational Chemistry to Problems in Mass Spectrometry
Aue, D. B. D. H. (2017). The Application of Computational Chemistry to Problems in Mass Spectrometry. (Original work published 05/2017 C.E.)