Selected Publications

2018

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.)
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.)