Publications

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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.
Griffin SM, Spaldin NA.  2012.  Ab initio investigation of FeAs/GaAs heterostructures for potential spintronic and superconducting applications. Physical Review B. 85(15):155126.
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.
Weston L, Janotti A, Cui XY, Stampfl C, Van de Walle CG.  2017.  Acceptor doping in the proton conductor SrZrO 3. Physical Chemistry Chemical Physics. 19:11485–11491.
Jiang H-C, Singh RRP, Balents L.  2013.  Accuracy of topological entanglement entropy on finite cylinders. Physical Review Letters. 111:107205.
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.
Keh MP, Leal LG.  2016.  Adhesion and detachment of a capsule in axisymmetric flow. Physical Review Fluids. 1(1):013201.
Van de Walle CG, Janotti A.  2011.  Advances in electronic structure methods for defects and impurities in solids. Phys. Status Solidi B. 248:19.
Liu J, Laachi N, Delaney KT, Fredrickson GH.  2015.  Advantages and limitations of density functional theory in block copolymer directed self-assembly.
Kim B, Do TD, Hayden EY, Teplow DB, Bowers MT, Shea J-E.  2016.  Aggregation of Chameleon Peptides: Implications of $\alpha$-Helicity in Fibril Formation. Journal of Physical Chemistry B. 120(26):5874-5883.
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.
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.
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.

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