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2019

Teicher SML, Lamontagne LK, Schoop LM, Seshadri R. 2019. Fermi-level Dirac crossings in 4 d and 5 d cubic metal oxides: NaPd 3 O 4 and NaPt 3 O 4. Physical Review B. 99:195148.

Wu X-C, Keselman A, Jian C-M, Pawlak KAnn, Xu C. 2019. Ferromagnetism and Spin-Valley liquid states in Moir$\backslash$'${$e$}$ Correlated Insulators. arXiv preprint arXiv:1905.00033.

2018

Parker E, Balents L. 2018. Finite-temperature behavior of a classical spin-orbit-coupled model for ${\mathrm{YbMgGaO}}_{4}$ with and without bond disorder. Phys. Rev. B. 97:184413.

Lyons JL, Varley JB, Janotti A, Van de Walle CG. 2018. First-principles calculations of optical transitions at native defects and impurities in ZnO. Oxide-based Materials and Devices IX.

Wang W, Peelaers H, Shen J-X, Janotti A, Van de Walle CG. 2018. First-principles characterization of defects in WO 3. Oxide-based Materials and Devices IX.

Kang Y, Peelaers H, Krishnaswamy K, Van de Walle CG. 2018. First-principles study of direct and indirect optical absorption in BaSnO3. Applied Physics Letters. 112:062106.

Wang Y, Lei HUAN, Atzberger PJ. 2018. Fluctuating hydrodynamic methods for fluid-structure interactions in confined channel geometries. Applied Mathematics and Mechanics. 39:125–152.

Hateley JC, Chai L, Tong P, Yang X. 2018. Frozen Gaussian approximation for 3-D elastic wave equation and seismic tomography. Geophysical Journal International. 216:1394–1412.

Chai L, Tong P, Yang X. 2018. Frozen Gaussian approximation for 3D seismic tomography. Inverse Problems. 34:055004.

2017

Kirchhofer ND, Rengert ZD, Dahlquist FW, Nguyen T-Q, Bazan GC. 2017. A Ferrocene-Based Conjugated Oligoelectrolyte Catalyzes Bacterial Electrode Respiration. Chem. 2:240–257.

Krishnaswamy K, Himmetoglu B, Kang Y, Janotti A, Van de Walle CG. 2017. First-principles analysis of electron transport in BaSnO 3. Physical Review B. 95:205202.

Lyons JL, Varley JB, Steiauf D, Janotti A, Van de Walle CG. 2017. First-principles characterization of native-defect-related optical transitions in ZnO. Journal of Applied Physics. 122:035704.

Natarajan ARaju, Van der Ven A. 2017. First-principles investigation of phase stability in the Mg-Sc binary alloy. Physical Review B. 95:214107.

Su GM, Patel SN, Pemmaraju CD, Prendergast D, Chabinyc ML. 2017. First-Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers. The Journal of Physical Chemistry C. 121:9142–9152.

Delgadillo R, Yang X, Zhang J. 2017. Frozen Gaussian Approximation-Based Artificial Boundary Conditions for One-Dimensional Nonlinear Schrödinger Equation in the Semiclassical Regime. Journal of Scientific Computing. :1–20.

Kang Y, Krishnaswamy K, Peelaers H, Van de Walle CG. 2017. Fundamental limits on the electron mobility of $\beta$-Ga2O3. Journal of Physics: Condensed Matter. 29:234001.

2016

Li W, Delaney KT, Fredrickson GH. 2016. Fddd network phase in ABA triblock copolymer melts. Journal of Polymer Science Part B: Polymer Physics. 54:1112–1117.

2015

Chang D, Chen M-H, Van der Ven A. 2015. Factors Contributing to Path Hysteresis of Displacement and Conversion Reactions in Li Ion Batteries. Chemistry of Materials. 27:7593–7600.

Krishnaswamy K, Dreyer CE, Janotti A, Van de Walle CG. 2015. First-principles study of surface charging in LaAlO 3/SrTiO 3 heterostructures. Physical Review B. 92:085420.

Lyons JL, Alkauskas A, Janotti A, Van de Walle CG. 2015. First-principles theory of acceptors in nitride semiconductors. physica status solidi (b). 252:900–908.

Peelaers H, Kioupakis E, Van de Walle CG. 2015. Free-carrier absorption in transparent conducting oxides: Phonon and impurity scattering in SnO 2. Physical Review B. 92:235201.

2014

Klinger D, Wang CX, Connal LA, Audus DJ, Jang SGyu, Kraemer S, Killops KL, Fredrickson GH, Kramer EJ, Hawker CJ. 2014. A Facile Synthesis of Dynamic, Shape-Changing Polymer Particles. Angewandte Chemie.

Do TD, LaPointe NE, Sangwan S, Teplow DB, Feinstein SC, Sawaya MR, Eisenberg D, Bowers MThomas. 2014. Factors that Drive Peptide Assembly from Native to Amyloid Structures: Experimental and Theoretical Analysis of [Leu-5]-Enkephalin Mutants. The Journal of Physical Chemistry B.

Ning S-Q, Jiang H-C, Liu Z-X. 2014. Fermionic Symmetry Protected Topological Phase Induced by Interactions. arXiv preprint arXiv:1412.0092.

Carbogno C, Levi CG, Van de Walle CG, Scheffler M. 2014. Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B. 90:144109.

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Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

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 1720256) at UC Santa Barbara.