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Miao M-S, Wang X-li, Brgoch J, Spera F, Jackson MG, Kresse G, Lin H-qing. 2015. Anionic Chemistry of Noble Gases: Formation of Mg–NG (NG= Xe, Kr, Ar) Compounds under Pressure. Journal of the American Chemical Society. 137:14122–14128.

Aue DBetowski D. 2017. The Application of Computational Chemistry to Problems in Mass Spectrometry.

Yan L, Ravasio R, Brito C, Wyart M. 2017. Architecture and coevolution of allosteric materials. Proceedings of the National Academy of Sciences. :201615536.

Handa S, Lippincott DJ, Aue DH, Lipshutz BH. 2014. Asymmetric Gold-Catalyzed Lactonizations in Water at Room Temperature. Angewandte Chemie International Edition. 53:10658–10662.

Van de Walle CG, Pelesa A., Janottia A., Wilson-Short G.B.. 2009. Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials. Physica B: Condensed Matter. 404(5-7):793.

Van de Walle C.G, Pelesa A., Janottia A., Wilson-Shorta G.B.. 2008. Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials. Physica B. Physics of Condensed Matter

Bezzola A., Bales B., Alkire R.C, Petzold L.R. 2013. Atomic Scale Resolution for Stochastic Simulations of Electrodeposition at the Micrometer Scale. Journal of ECS. (in press)

Yurash B, Leifert D, Reddy GNManjunatha, Cao DXi, Biberger S, Brus VV, Seifrid M, Santiago PJ, Köhler A, Chmelka BF et al.. 2019. Atomic-Level Insight into the Post Synthesis Bandgap Engineering of a Lewis Basic Polymer Using the Lewis Acid Tris (pentafluorophenyl) borane. Chemistry of Materials.

Jun X, Shuozhi X, Beyerlein I. 2019. Atomistic simulations of dipole tilt wall stability in thin films. Thin Solid Films.

Trusty T, Xu S, Beyerlein IJ. 2019. Atomistic simulations of tungsten nanotubes under uniform tensile loading. Journal of Applied Physics. 126:095105.

Lipshutz BHoward, Slack E, Seupel R, Aue D, Bringmann G. 2019. Atroposelective Total Synthesis of the Fourfold ortho-Substituted Naphthyltetrahydroisoquinoline Biaryl O, N-Dimethylhamatine. Chemistry–A European Journal.

Steiauf D, Kioupakis E, Van de Walle CG. 2014. Auger Recombination in GaAs from First Principles. ACS Photonics. 1:643–646.

Alexander GCB, Fabini DH, Seshadri R, Kanatzidis MG. 2018. AuPb2I7: A Narrow Bandgap Au3+ Iodide Semiconductor. Inorganic chemistry.

Denault KA, Brgoch J, Kloß SD, Gaultois MW, Siewenie J, Page K, Seshadri R. 2015. Average and Local Structure, Debye Temperature, and Structural Rigidity in Some Oxide Compounds Related to Phosphor Hosts. ACS applied materials & interfaces. 7:7264–7272.

Janotti A, Bjaalie L, Himmetoglu B, Van de Walle CG. 2014. Band alignment at band-insulator/Mott-insulator interfaces. physica status solidi (RRL)-Rapid Research Letters.

Dreyer CE, Lyons JL, Janotti A, Van de Walle CG. 2014. Band alignments and polarization properties of BN polymorphs. Applied Physics Express. 7:031001.

Bjaalie L, Azcatl A, McDonnell S, Freeze CR, Stemmer S, Wallace RM, Van de Walle CG. 2016. Band alignments between SmTiO3, GdTiO3, and SrTiO3. Journal of Vacuum Science & Technology A. 34:061102.

Moses PGeorg, Van de Walle CG. 2010. Band bowing and band alignment in InGaN alloys. Appl. Phys. Lett.. 96:21908.

Yan Q, Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Scheffler M, Van de Walle CG. 2011. Band parameters and strain effects in ZnO and group-III nitrides. Semicond. Sci. Technol.. 26:14037.

Krishnaswamy K, Bjaalie L, Himmetoglu B, Janotti A, Gordon L, Van de Walle CG. 2016. BaSnO3 as a channel material in perovskite oxide heterostructures. Applied Physics Letters. 108(8):083501.

Bales B, Petzold L, Goodlet BR, Lenthe WC, Pollock TM. 2018. Bayesian inference of elastic properties with resonant ultrasound spectroscopy. The Journal of the Acoustical Society of America. 143:71–83.

Das T, Iyer PP, DeCrescent RA, Schuller JA. 2015. Beam engineering for selective and enhanced coupling to multipolar resonances. Physical Review B. 92:241110.

Souza MLima, DeMartino AW, Ford PC. 2017. Biological Thiols and Carbon Disulfide: The Formation and Decay of Trithiocarbonates under Physiologically Relevant Conditions. ACS Omega. 2:6535–6543.

Paradiso SP, Delaney KT, García-Cervera CJ, Ceniceros HD, Fredrickson GH. 2013. Block Copolymer Self Assembly during Rapid Solvent Evaporation: Insights into Cylinder Growth and Stability. ACS Macro Letters. 3:16–20.

Griffy B. 2017. Borrowing Constraints, Search, and Life-Cycle Inequality.

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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.