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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.

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.

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

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

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.

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

Jian W-R, Zhang M, Xu S, Beyerlein I. 2020. Atomistic simulations of dynamics of an edge dislocation and its interaction with a void in copper: A comparative study. Modelling and Simulation in Materials Science and Engineering.

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

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.

Kumar A, Kedjar B, Su Y, Thilly L, Beyerlein IJ. 2020. Atomic-level calculations and experimental study of dislocations in InSb. Journal of Applied Physics. 127:135104.

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)

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

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.

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

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

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.

Chen M-H, Emly A, Van der Ven A. 2015. Anharmonicity and phase stability of antiperovskite Li 3 OCl. Physical Review B. 91:214306.

Wong AG, Wu C, Hannaberry E, Watson MD, Shea J-E, Raleigh DP. 2016. Analysis of the Amyloidogenic Potential of Pufferfish (Takifugu rubripes) Islet Amyloid Polypeptide Highlights the Limitations of Thioflavin-T Assays and the Difficulties in Defining Amyloidogenicity. Biochemistry. 55:510–518.

Pressman A, Moretti JE, Campbell GW, Müller UF, Chen IA. 2017. Analysis of in vitro evolution reveals the underlying distribution of catalytic activity among random sequences. Nucleic acids research.

Blanco C, Bayas M, Yan F, Chen IA. 2018. Analysis of Evolutionarily Independent Protein-RNA Complexes Yields a Criterion to Evaluate the Relevance of Prebiotic Scenarios. Current Biology. 28:526–537.

Murray M.M, Griffin-Krone M., Bernstein S.L, Baumketner A., Condron M.M, Lazo N.D, Teplow D.B, Wyttenbach T., Shea J.-E., Bowers J.MT. 2009. Amyloid-beta-Protein: Experiment and Theory on the 21-30 Fragment. Phys. Chem. B. 113:6041.

Do TD, LaPointe NE, Nelson R, Krotee P, Hayden EY, Ulrich B, Quan S, Feinstein SC, Teplow DB, Eisenberg D et al.. 2016. Amyloid $\beta$-Protein C-terminal Fragments: Formation of Cylindrins and $\beta$-barrels. Journal of the American Chemical Society. 138:549–557.

Varley JB, Schleife A, Janotti A, Van de Walle CG. 2013. Ambipolar doping in SnO. Applied Physics Letters. 103:082118.

Limpijumnong S, Gordon L, Miao M, Janotti A, Van de Walle CG. 2010. Alternative sources of p-type conduction in acceptor-doped ZnO. Appl. Phys. Lett.. 97:72112.

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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.