Publications

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A
Kim SJoo, Chang D, Zhang K, Graham G, Van der Ven A, Pan X.  2018.  Accordion Strain Accommodation Mechanism within the Epitaxially Constrained Electrode. ACS Energy Letters. 3:1848-1853.
Weston L, Tailor H, Krishnaswamy K, Bjaalie L, Van de Walle CG.  2018.  Accurate and efficient band-offset calculations from density functional theory. Computational Materials Science. 151:174–180.
Keh MP, Leal LG.  2016.  Adhesion and detachment of a capsule in axisymmetric flow. Physical Review Fluids. 1(1):013201.
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.
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.
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.
Kumar A, Kedjar B, Su Y, Thilly L, Beyerlein IJ.  2020.  Atomic-level calculations and experimental study of dislocations in InSb. Journal of Applied Physics. 127:135104.
Kumar A, Kedjar B, Su Y, Thilly L, Beyerlein IJ.  2020.  Atomic-level calculations and experimental study of dislocations in InSb. Journal of Applied Physics. 127:135104.
Yurash B, Leifert D, Reddy GNManjunatha, Cao DXi, Biberger S, Brus VV, Seifrid M, Santiago PJ, Köhler A, Chmelka BF et al..  2019.  Atomic-Level Insight into the Post Synthesis Bandgap Engineering of a Lewis Basic Polymer Using the Lewis Acid Tris (pentafluorophenyl) borane. Chemistry of Materials.
Steiauf D, Kioupakis E, Van de Walle CG.  2014.  Auger Recombination in GaAs from First Principles. ACS Photonics. 1:643–646.
Alexander GCB, Fabini DH, Seshadri R, Kanatzidis MG.  2018.  AuPb2I7: A Narrow Bandgap Au3+ Iodide Semiconductor. Inorganic chemistry.
Denault KA, Brgoch J, Kloß SD, Gaultois MW, Siewenie J, Page K, Seshadri R.  2015.  Average and Local Structure, Debye Temperature, and Structural Rigidity in Some Oxide Compounds Related to Phosphor Hosts. ACS applied materials & interfaces. 7:7264–7272.
C
Fabini DH, Koerner M, Seshadri R.  2019.  Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies. Chemistry of Materials.
D Upham C, Agarwal V, Khechfe A, Snodgrass ZR, Gordon MJ, Metiu H, McFarland EW.  2017.  Catalytic molten metals for the direct conversion of methane to hydrogen and separable carbon. Science. 358:917–921.
Kristoffersen HH, Shea J-E, Metiu H.  2015.  Catechol and HCl Adsorption on TiO2 (110) in Vacuum and at the Water–TiO2 Interface. The journal of physical chemistry letters. 6:2277–2281.
Kim HYou, Lee HMo, Pala R.GS, Shapovalov V., Metiu H..  2008.  CO Oxidation by Rutile TiO2(110) Doped with V, W, Cr, Mo, and Mn. J. Phys. Chem. C. 112:12398.
Iwama T, Laachi N, Delaney KT, Kim BJ, Fredrickson GH.  2014.  Computational studies of shape rectification in directed self-assembly. Proc. SPIE 9049, Alternative Lithographic Technologies VI.
Khanna V., Cochran E.W, Hexemer A., Stein G.E, Fredrickson G.H, Kramer E.J, Hahn S.F, Li X., Wang J..  2006.  Controlling the near surface orientation of block copolymer lamellae and cylinders using chain architecture and surface energy. PMSE Preprints. 95:41äóñ42.
Khanna V., Cochran E.W, Hexemer A., Stein G.E, Fredrickson G.H, Kramer E.J, Hahn S.F, Li X., Wang J..  2006.  Controlling the near surface orientation of block copolymer lamellae and cylinders using chain architecture and surface energy. PMSE Preprints. 95:41äóñ42.
Kahn K., Granovsky A.A, Noga J..  2007.  Convergence of third order correlation energy in atoms and molecules. Journal of Computational Chemistry. 28:547-554.
Shi W, Hamilton AL, Delaney K, Fredrickson GH, Kramer EJ, Ntaras C, Avgeropoulos A, Lynd NA.  2015.  Creating extremely asymmetric lamellar structures via fluctuation-assisted unbinding of miktoarm star block copolymer alloys. Journal of the American Chemical Society.
Knappschneider A, Litterscheid C, Kurzman JA, Seshadri R, Albert B.  2011.  Crystal structure refinement and bonding patterns of CrB4: a boron-rich boride with a framework of tetrahedrally coordinated B atoms.. Inorganic Chemistry. 50(21):10540–10542.

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