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2013

Miao M, Brgoch J, Krishnapriyan A, Goldman A, Kurzman JA, Seshadri R. 2013. On the Stereochemical Inertness of the Auride Lone Pair: Ab Initio Studies of AAu (A= K, Rb, Cs). Inorganic chemistry. 52:8183–8189.

Jang SGyu, Audus DJ, Klinger D, Krogstad DV, Kim BJ, Cameron A, Kim S-W, Delaney KT, Hur S-M, Killops KL et al.. 2013. Striped, Ellipsoidal Particles by Controlled Assembly of Diblock Copolymers. Journal of the American Chemical Society. 135(17):6649.

Zhu Z, Jiang H-C, Qi Y, Tian C-S, Weng Z-Y. 2013. Strong correlation induced charge localization in antiferromagnets. Scientific Reports. 3

Lee JHee, Delaney KT, Bousquet E, Spaldin NA, Rabe KM. 2013. Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO 3. Physical Review B. 88:174426.

Hwang J, Son J, Zhang JY, Janotti A, Van de Walle CG, Stemmer S. 2013. Structural origins of the properties of rare earth nickelate superlattices. Phys. Rev. B. 87(6):60101.

Wu C, Shea J-E. 2013. Structural Similarities and Differences between Amyloidogenic and Non-Amyloidogenic Islet Amyloid Polypeptide (IAPP) Sequences and Implications for the Dual Physiological and Pathological Activities of These Peptides. PLoS computational biology. 9:e1003211.

Guide M, Pla S, Sharenko A, Zalar P, Fernández-Lázaro F, Sastre-Santos A, Nguyen T‐Q. 2013. A structure-property-performance investigation of perylenediimides as electron accepting materials in organic solar cells.. Physical Chemistry Chemical Physics. 15:18894–18899.

Kim T, Delaney J. 2013. Subspace Fluid Re-Simulation. Proceedings of ACM SIGGRAPH. (in press)

Zhang JY, Hwang J, Raghavan S, Stemmer S. 2013. Symmetry lowering in extreme-electron-density perovskite quantum wells. Physical review letters. 110:256401.

Kioupakis E, Yan Q, Steiauf D, Van de Walle CG. 2013. Temperature and carrier-density dependence of Auger and radiative recombination in nitride optoelectronic devices. New Journal of Physics. 15:125006.

Mishmash RV, Garrison JR, Bieri S, Xu C. 2013. Theory of a competitive spin liquid state for kappa-(BEDT-TTF) 2Cu2 (CN) 3 and EtMe3Sb [Pd (dmit) 2] 2. arXiv preprint arXiv:1307.0829.

Watson MC, Morriss-Andrews A, Welch PM, Brown FLH. 2013. Thermal fluctuations in shape, thickness, and molecular orientation in lipid bilayers. II. Finite surface tensions. The Journal of chemical physics. 139:084706.

Hwang J, Zhang JY, D’Alfonso AJ, Allen LJ, Stemmer S. 2013. Three-Dimensional Imaging of Individual Dopant Atoms in SrTiO 3. Physical Review Letters. 111:266101.

Oliveira RM, Meiburg E. 2013. Three-Dimensional Vorticity Configurations in Miscible Hele-Shaw Displacements. Procedia IUTAM. 7:203–212.

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.

Hung H-H, Ghaemi P, Hughes TL, Gilbert MJ. 2013. Vortex lattices in the superconducting phases of doped topological insulators and heterostructures. Physical Review B. 87(3):35401.

Martirosyan GG, Kurtikyan TS, Azizyan AS, Iretskii AV, Ford PC. 2013. Weak coordination of neutral S-and O-donor proximal ligands to a ferrous porphyrin nitrosyl. Characterization of 6-coordinate complexes at low T. Journal of Inorganic Biochemistry. 121:129.

2014

Brgoch J, Lehner AJ, Chabinyc M, Seshadri R. 2014. Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI3 and CsPbI3: Implications for Main-Group Halide Perovskite Photovoltaics. The Journal of Physical Chemistry C. 118:27721–27727.

Dreyer C.E, Janotti A., Van de Walle C.G. 2014. Absolute surface energies of polar and nonpolar planes of GaN. Phys. Rev. B. 89:081305.

Chrétien S, Metiu H. 2014. Acid-Base Interaction and Its Role in Alkane Dissociative Chemisorption on Oxide Surfaces. J. Phys. Chem. C. 118:27336-27342.

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.

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

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.

Lyons JL, Steiauf D, Janotti A, Van de Walle CG. 2014. Carbon as a Shallow Donor in Transparent Conducting Oxides. Physical Review Applied. 2:064005.

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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.