Publications

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Ismer L, Park MSik, Janotti A, Van de Walle CG.  2009.  Interactions between hydrogen impurities and vacancies in Mg and Al: A comparative analysis based on density functional theory.. Phys. Rev. B. 80:184110.
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.
Gonzalez-Juez E.D, Meiburg E., . E, Constantinescu S.G.  2009.  The interaction of a gravity current with a circular cylinder mounted above a wall: Effect of the gap size. J. Fluid Struct.. 25:629-640.
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)
Barel I, Reich NO, Brown FLH.  2019.  Integrated rate laws for processive and distributive enzymatic turnover. The Journal of chemical physics. 150:244120.
Miao M, Botana J, Pravica M, Sneed D, Park C.  2017.  Inner-shell chemistry under high pressure. Japanese Journal of Applied Physics. 56:05FA10.
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.
Levin EE, Kitchaev DA, Eggeler YM, Mayer JA, Behera P, Gianola DS, Van der Ven A, Pollock TM, Seshadri R.  2021.  Influence of plastic deformation on the magnetic properties of Heusler MnAu 2 Al. Physical Review Materials. 5:014408.
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.
Baumketner A., Shea J.-E..  2005.  The influence of different treatments of electrostatic interactions on the thermodynamics of folding of peptides. J. Phys. Chem. B. 109:21322.
Rowberg AJE, Krishnaswamy K, Van de Walle CG.  2020.  Inflection points in the conduction-band structure of BaSn O 3. Physical Review B. 102:115201.
BJ, Jr D, M S, LR P, A. S.  2015.  Inferring single-cell gene expression mechanisms using stochastic simulation.. Bioinformatics. 31(9):1428-1435.
Kumar P, Rawlings JB, Wright SJ.  2021.  Industrial, large-scale model predictive control with structured neural networks. Computers & Chemical Engineering. :107291.
Kioupakis E, Rinke P, Delaney KT, Van de Walle CG.  2011.  Indirect Auger recombination as a cause of efficiency droop in nitride LEDs. Appl. Phys. Lett.. 98:161107.
Ding Z, Pascal E, De Graef M.  2020.  Indexing of electron back-scatter diffraction patterns using a convolutional neural network. Acta Materialia. 199:370–382.
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.
Joswiak MN, Peters B, Doherty MF.  2018.  In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution. Crystal Growth & Design. 18:6302–6306.
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.
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.
Shang C, Haiman Z, Knox L, S. Oh P.  2012.  Improved models for cosmic infrared background anisotropies: new constraints on the infrared galaxy population. Monthly Notices of the Royal Astronomical Society. 421:2832-2845.
Vermaak N, Valdevit L, Evans AG, Zok FW, McMeeking RM.  2011.  Implications of Shakedown for Design of Actively Cooled Thermostructural Panels. Journal of Mechanics of Materials and Structures. 6:1313.
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.
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.
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.
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.

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