Publications

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2018
Wang W, Peelaers H, Shen J-X, Janotti A, Van de Walle CG.  2018.  Impact of point defects on electrochromism in WO 3. Oxide-based Materials and Devices IX.
Joswiak MN, Doherty MF, Peters B.  2018.  Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces. Proceedings of the National Academy of Sciences. :201713452.
2017
Miao M, Botana J, Pravica M, Sneed D, Park C.  2017.  Inner-shell chemistry under high pressure. Japanese Journal of Applied Physics. 56:05FA10.
2016
Lyons JL, Krishnaswamy K, Gordon L, Janotti A, Van de Walle CG.  2016.  Identification of microscopic hole-trapping mechanisms in nitride semiconductors. IEEE Electron Device Letters. 37:154–156.
Tailor HD, Lyons JL, Dreyer CE, Janotti A, Van de Walle CG.  2016.  Impact of nitrogen and carbon on defect equilibrium in ZrO 2. Acta Materialia. 117:286–292.
Swift M, Van de Walle CG.  2016.  Impact of Point Defects on Proton Conduction in Strontium Cerate. The Journal of Physical Chemistry C. 120:9562–9568.
Luo Y, Kim BJ, Montarnal D, Mester Z, Pester CW, McGrath AJ, Hill G, Kramer EJ, Fredrickson GH, Hawker CJ.  2016.  Improved self-assembly of poly(dimethylsiloxane- {\textless}i{\textgreater}b{\textless}/i{\textgreater} -ethylene oxide) using a hydrogen-bonding additive. Journal of Polymer Science Part A: Polymer Chemistry. 54:2200–2208.
Kristoffersen HH, Metiu H.  2016.  Interaction between Monomeric Vanadium Oxide Clusters Supported on Titania and Its Influence on Their Reactivity. Journal of Physical Chemistry C. 120(25)
2015
Peelaers H, Krishnaswamy K, Gordon L, Steiauf D, Sarwe A, Janotti A, Van de Walle CG.  2015.  Impact of electric-field dependent dielectric constants on two-dimensional electron gases in complex oxides. Applied Physics Letters. 107:183505.
J Pro W, Lim RKwei, Petzold LR, Utz M, Begley MR.  2015.  The impact of stochastic microstructures on the macroscopic fracture properties of brick and mortar composites. Extreme Mechanics Letters.
Peelaers H, Steiauf D, Varley JB, Janotti A, Van de Walle CG.  2015.  (In x Ga 1- x) 2 O 3 alloys for transparent electronics. Physical Review B. 92:085206.
BJ, Jr D, M S, LR P, A. S.  2015.  Inferring single-cell gene expression mechanisms using stochastic simulation.. Bioinformatics. 31(9):1428-1435.
Holland CC, McMeeking RM.  2015.  The influence of mechanical and microstructural properties on the rate-dependent fracture strength of ceramics in uniaxial compression. International Journal of Impact Engineering. 81:34–49.
2014
MacFarlane RJ, Kim BJ, Lee B, Weitekamp RA, Bates CM, Lee SFung, Chang AB, Delaney KT, Fredrickson GH, Atwater HA et al..  2014.  Improving Brush Polymer Infrared One-Dimensional Photonic Crystals via Linear Polymer Additives.. Journal of the American Chemical Society. 136(50):17374–17377.
Do TD, Economou NJ, Chamas A, Buratto SK, Shea J-E, Bowers MT.  2014.  Interactions between Amyloid-$\beta$ and Tau Fragments Promote Aberrant Aggregates: Implications for Amyloid Toxicity. The Journal of Physical Chemistry B. 118:11220–11230.
Himmetoglu B, Janotti A, Bjaalie L, Van de Walle CG.  2014.  Interband and polaronic excitations in YTiO 3 from first principles. Physical Review B. 90:161102.
Singh N, Upham DC, Liu R-F, Burk JJames, Economou NJohn, Buratto SK, Metiu H, McFarland EW.  2014.  Investigation of the active sites of rhodium sulfide for hydrogen evolution/oxidation using carbon monoxide as a probe. Langmuir.
2013
Choi M, Lyons JL, Janotti A, Van de Walle CG.  2013.  Impact of carbon and nitrogen impurities in high-k dielectrics on metal-oxide-semiconductor devices. Appl. Phys. Lett. 102:142902.
Lyons JL, Janotti A, Van de Walle CG.  2013.  Impact of Group-II Acceptors on the Electrical and Optical Properties of GaN. J. Appl. Phys.. 52:08JJ04.
Choi M, Lyons JL, Janotti A, Van de Walle CG.  2013.  Impact of native defects in high-k dielectric oxides on GaN/oxide metal–oxide–semiconductor devices. physica status solidi (b). 250:787–791.
Welch GC, Bakus RCharles, Teat SJ, Bazan GC.  2013.  Impact of Regiochemistry and Isoelectronic Bridgehead Sub-stitution on the Molecular Shape and Bulk Organization of Narrow Bandgap Chromophores. Journal of the American Chemical Society. 135:2298.
Larini L, Gessel MMurray, LaPointe NE, Do TD, Bowers M, Feinstein SC, Shea J-E.  2013.  Initiation of Assembly of Tau(273-284) and its DK280 Mutant: An Experimental and Computational Study. Phys. Chem. Chem. Phys.. 15:8916-8928.
Siebenhuhner F, Weiss SA, Coppola R, Weinberger DR, Bassett DS.  2013.  Intra-and Inter-Frequency Brain Network Structure in Health and Schizophrenia. PLoS ONE. 8(8)
Bleiholder C, Do TD, Wu C, Economou NJ, Bernstein SS, Buratto SK, Shea J-E, Bowers MT.  2013.  Ion Mobility Spectrometry Reveals the Mechanism of Amyloid Formation of A beta (25–35) and Its Modulation by Inhibitors at the Molecular Level: Epigallocatechin Gallate and Scyllo-inositol. Journal of the American Chemical Society. 135:16926–16937.
2012
Völker B, McMeeking RM.  2012.  Impact of particle size ratio and volume fraction on effective material parameters and performance in solid oxide fuel cells.. Journal of Power Sources. 215:199-215.

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We acknowledge support from the Center for Scientific Computing from the CNSI, MRL: an NSF MRSEC (DMR-1720256) and NSF CNS-1725797.

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