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Journal Article

Soto P., Baumketner A., Shea J.E.. 2006. Aggregation of polyalanine in a hydrophobic environment. J Chem Phys.. 124(13):134904.

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.

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

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.

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.

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.

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.

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.

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

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.

Mejuto-Zaera C, Weng G, Romanova M, Cotton SJ, K Whaley B, Tubman NM, Vlcek V. 2020. Are multi-quasiparticle interactions important in molecular ionization? arXiv preprint arXiv:2009.02401.

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)

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.

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.

Xu S, Hwang E, Jian W-R, Su Y, Beyerlein IJ. 2020. Atomistic calculations of the generalized stacking fault energies in two refractory multi-principal element alloys. Intermetallics. 124:106844.

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

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.

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.

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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.