Publications

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Kirchhofer ND, Rengert ZD, Dahlquist FW, Nguyen T-Q, Bazan GC.  2017.  A Ferrocene-Based Conjugated Oligoelectrolyte Catalyzes Bacterial Electrode Respiration. Chem. 2:240–257.
Carbogno C, Levi CG, Van de Walle CG, Scheffler M.  2014.  Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B. 90:144109.
Wu X-C, Keselman A, Jian C-M, Pawlak KAnn, Xu C.  2019.  Ferromagnetism and Spin-Valley liquid states in Moir$\backslash$'${$e$}$ Correlated Insulators. arXiv preprint arXiv:1905.00033.
Riggleman R.A, Fredrickson G.H.  2010.  Field-theoretic simulations in the Gibbs ensemble. J. Chem. Phys.. 132:24104.
Parker E, Balents L.  2018.  Finite-temperature behavior of a classical spin-orbit-coupled model for ${\mathrm{YbMgGaO}}_{4}$ with and without bond disorder. Phys. Rev. B. 97:184413.
Krishnaswamy K, Himmetoglu B, Kang Y, Janotti A, Van de Walle CG.  2017.  First-principles analysis of electron transport in BaSnO 3. Physical Review B. 95:205202.
Kioupakis E, Steiauf D, Rinke P, Delaney KT, Van de Walle CG.  2014.  First-principles calculations of indirect Auger recombination in nitride semiconductors. arXiv preprint arXiv:1412.7555.
Lyons JL, Varley JB, Janotti A, Van de Walle CG.  2018.  First-principles calculations of optical transitions at native defects and impurities in ZnO. Oxide-based Materials and Devices IX.
Wang W, Peelaers H, Shen J-X, Janotti A, Van de Walle CG.  2018.  First-principles characterization of defects in WO 3. Oxide-based Materials and Devices IX.
Lyons JL, Varley JB, Steiauf D, Janotti A, Van de Walle CG.  2017.  First-principles characterization of native-defect-related optical transitions in ZnO. Journal of Applied Physics. 122:035704.
Natarajan ARaju, Van der Ven A.  2017.  First-principles investigation of phase stability in the Mg-Sc binary alloy. Physical Review B. 95:214107.
Wilson-Short G.B., Janottia A., Pelesa A., Van de Walle CG.  2009.  First-principles investigations of F and Cl impurities in NaAlH4. Journal of Alloys and Compounds. 484:247.
Su GM, Patel SN, Pemmaraju CD, Prendergast D, Chabinyc ML.  2017.  First-Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers. The Journal of Physical Chemistry C. 121:9142–9152.
Krishnapriyan A, Barton PT, Miao M, Seshadri R.  2014.  First-principles study of band alignments in the p-type hosts BaM2X2 (M= Cu, Ag; X= S, Se). Journal of Physics: Condensed Matter. 26:155802.
Kang Y, Peelaers H, Krishnaswamy K, Van de Walle CG.  2018.  First-principles study of direct and indirect optical absorption in BaSnO3. Applied Physics Letters. 112:062106.
Yan Q, Kioupakis E, Jena D, Van de Walle CG.  2014.  First-principles study of high-field-related electronic behavior of group-III nitrides. Physical Review B. 90:121201.
Krishnaswamy K, Dreyer CE, Janotti A, Van de Walle CG.  2015.  First-principles study of surface charging in LaAlO 3/SrTiO 3 heterostructures. Physical Review B. 92:085420.
Wilson-Short GB, Janotti A, Hoang K, Peles A, Van de Walle CG.  2009.  First-principles study of the formation and migration of native defects in NaAlH4. Phys. Rev. B. 80:224102.
Himmetoglu B, Janotti A, Peelaers H, Alkauskas A, Van de Walle CG.  2014.  First-principles study of the mobility of SrTiO 3. Physical Review B. 90:241204.
Steiauf D, Lyons JL, Janotti A, Van de Walle CG.  2014.  First-principles study of vacancy-assisted impurity diffusion in ZnO. APL Materials. 2:096101.
Lyons JL, Alkauskas A, Janotti A, Van de Walle CG.  2015.  First-principles theory of acceptors in nitride semiconductors. physica status solidi (b). 252:900–908.
Lugowski A, Alber D, Buluc A, Gilbert J, Reinhardt S, Teng Y, Waranis A.  2012.  A Flexible Open-Source Toolbox for Scalable Complex Graph Analysis. SIAM Conference on Data Mining (SDM). in press
Rudorff CM, Melack JM, Bates PD.  2014.  Flooding dynamics on the lower Amazon floodplain: 1. Hydraulic controls on water elevation, inundation extent, and river-floodplain discharge. Water Resources Research.
Rudorff CM, Melack JM, Bates PD.  2014.  Flooding dynamics on the lower Amazon floodplain: 2. Seasonal and interannual hydrological variability. Water Resources Research.
Wang Y, Atzberger P.  2013.  Fluctuating hydrodynamic methods for fluid-structure interactions in confined channel geometries. submitted)(available: http://www. atzberger. org).

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