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Schleife A., Varley J.B, Fuchs F., Rödl C., Bechstedt F., Rinke P., Janotti A., Van de Walle C.G. 2011. Tin dioxide from first principles: Quasiparticle electronic states and optical properties. Phys. Rev. B. 83:35116.

Zerze GH, Mullen RGotchy, Levine ZA, Shea J-E, Mittal J. 2015. To what extent does surface hydrophobicity dictate peptide folding and stability near surfaces? Langmuir. 31(44):12223–12230.

Gilmore SP, Lankiewicz TS, Wilken SElmo, Brown JL, Sexton JA, Henske JK, Theodorou MK, Valentine DL, O'Malley MA. 2019. Top-down Enrichment Guides in Formation of Synthetic Microbial Consortia for Biomass Degradation. ACS synthetic biology.

Kim Y, Hankiewicz EM, Gilbert MJ. 2012. Topological Excitonic Superfluids in Three Dimensions. Physical review B. 86:184504.

Panagiotou E, Millett K, Atzberger PJ. 2018. Topological Methods for Polymeric Materials: Characterizing the.

Wang L, Hung H-H, Troyer M. 2014. Topological Phase Transition in the Hofstadter-Hubbard Model. arXiv preprint arXiv:1402.6704.

Lesshafft L, Meiburg E, Kneller B, Marsden A. 2011. Towards inverse modeling of turbidity currents: the inverse lock-exchange problem. Computers & Geosciences. 37(4):521–529.

Yurash B, Cao DXi, Brus VV, Leifert D, Wang M, Dixon A, Seifrid M, Mansour AE, Lungwitz D, Liu T et al.. 2019. Towards understanding the doping mechanism of organic semiconductors by Lewis acids. Nature materials. 18:1327–1334.

Shaw JH, Rajan VP, Blacklock M, Zok FW. 2014. Towards Virtual Testing of Textile Composites: Calibration of Thermoelastic Tow Properties. Journal of the American Ceramic Society. 97:1209–1217.

Johnson KM, Hofmann GE. 2016. A transcriptome resource for the Antarctic pteropod Limacina helicina antarctica. Marine Genomics. 28:25-28.

Ivanovskaya A, Singh N, Liu R-F, Kreutzer H, Baltrusaitis J, Van Nguyen T, Metiu H, McFarland E. 2013. Transition Metal Sulfide Hydrogen Evolution Catalysts for Hydrobromic Acid Electrolysis. Langmuir. 29:480.

Mullen RGotchy, Shea J-E, Peters B. 2014. Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation. Journal of Chemical Theory and Computation.

Himmetoglu B, Janotti A. 2016. Transport properties of KTaO3 from first-principles. Journal of Physics: Condensed Matter. 28:065502.

Himmetoglu B. 2016. Tree based machine learning framework for predicting ground state energies of molecules. Journal of Chemical Physics. 145(13):9.

Miao M-S, Kurzman JA, Mammen N, Narasimhan S, Seshadri R. 2012. Trends in the Electronic Structure of Extended Gold Compounds: Implications for Use of Gold in Heterogeneous Catalysis. Inorg. Chem.. 51:7569.

Levine ZA, Fischer SA, Shea J-E, Pfaendtner J. 2015. Trp-Cage Folding on Organic Surfaces. The Journal of Physical Chemistry B. 119:10417–10425.

Carilli MF, Delaney KT, Fredrickson GH. 2015. Truncation-based energy weighting string method for efficiently resolving small energy barriers.. Journal of Chemical Physics. 143(5):054105.

Evans HA, Lehner AJ, Labram JG, Fabini DH, Barreda O, Smock SR, Wu G, Chabinyc ML, Seshadri R, Wudl F. 2016. (TTF)Pb2I5: A Radical Cation-Stabilized Hybrid Lead Iodide with Synergistic Optoelectronic Signatures. Chemistry of Materials. 28:3607-3611.

Morgan EE, Mao L, Teicher SML, Wu G, Seshadri R. 2020. Tunable Perovskite-Derived Bismuth Halides: Cs3Bi2 (Cl1–x I x) 9. Inorganic Chemistry.

Sun K, Chiu C-K, Hung H-H, Wu J. 2014. Tuning between singlet, triplet, and mixed pairing states in an extended Hubbard chain. Phys. Rev. B. 89:104519.

Phan H, Kelly TJ, Zhugayevych A, Bazan GC, Nguyen T-Q, Jarvis EA, Tretiak S. 2019. Tuning Optical Properties of Conjugated Molecules by Lewis Acids: Insights from Electronic Structure Modeling. The journal of physical chemistry letters.

Levin EE, Bocarsly JD, Wyckoff KE, Pollock TM, Seshadri R. 2017. Tuning the magnetocaloric response in half-Heusler/Heusler MnNi 1+ x Sb solid solutions. Physical Review Materials. 1:075003.

Bjaalie L, Janotti A, Himmetoglu B, Van de Walle CG. 2014. Turning SrTiO 3 into a Mott insulator. Physical Review B. 90:195117.

Chavoshi SZare, Xu S. 2018. Twinning effects in the single/nanocrystalline cubic silicon carbide subjected to nanoindentation loading. Materialia. 3:304–325.

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. 7:89–95.

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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.