Publications

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Kim BJ, Laachi N, Delaney KT, Carilli MF, Kramer EJ, Fredrickson GH.  2014.  Thermodynamic and kinetic aspects of defectivity in directed self-assembly of cylinder-forming diblock copolymers in laterally confining thin channels. Journal of Applied Polymer Science. 131(24):40790.
Baumketner A., Shea J.-E..  2006.  The thermodynamics of folding of a beta hairpin peptide probed through replica exchange molecular dynamics simulations. Theor. Chem. Acc.. 116:262.
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.
Fu J, Wu S, Li H, Petzold LR.  2014.  The Time Dependent Propensity Function for Acceleration of Spatial Stochastic Simulation of Reaction-Diffusion Systems. Journal of Computational Physics.
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.
Kim Y, Hankiewicz EM, Gilbert MJ.  2012.  Topological Excitonic Superfluids in Three Dimensions. Physical review B. 86:184504.
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.
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.
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.
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.

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