Publications

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Journal Article
Iyer PP, Pendharkar M, Schuller JA.  2016.  Electrically Reconfigurable Metasurfaces Using Heterojunction Resonators. Advanced Optical Materials.
Freysoldt C, Lange B, Neugebauer J, Yan Q, Lyons JL, Janotti A, Van de Walle CG.  2016.  Electron and chemical reservoir corrections for point-defect formation energies. Physical Review B. 93:165206.
Miao M-S, Botana J, Zurek E, Hu T, Liu J, Yang W.  2016.  Electron counting and a large family of two-dimensional semiconductors. Chemistry of Materials. 28:1994–1999.
Zhu Z, Peelaers H, Van de Walle CG.  2017.  Electronic and protonic conduction in LaFeO 3. Journal of Materials Chemistry A.
Tong H, Umezawa N, Ye J, Ohno T.  2011.  Electronic coupling assembly of semiconductor nanocrystals: self-narrowed band gap to promise solar energy utilization. Energy Environ. Sci. 4:1684.
Rondinelli J.M, Caffrey N.M, Sanvito S., Spaldin N.A.  2008.  Electronic properties of bulk and thin film SrRuO3: a search for the metal-insulator transition. Phys. Rev. B. 78:155107.
Lehner AJ, Wang H, Fabini DH, Liman CD, Hébert C-A, Perry EE, Wang M, Bazan GC, Chabinyc ML, Seshadri R.  2015.  Electronic structure and photovoltaic application of BiI3. Applied Physics Letters. 107:131109.
Miao M.S, Yan Q.M, Van de Walle C.G..  2013.  Electronic structure of a single-layer InN quantum well in a GaN matrix. Appl. Phys. Lett.. 102:102103.
Segev D., Van de Walle C.G.  2006.  Electronic structure of nitride surfaces. Journal of Crystal Growth, First International Symposium on Growth of Nitrides - ISGN-1. 300:199-203.
Chrétien S, Metiu H.  2011.  The electronic structure of the partially reduced rutile TiO2(110) surface: where are the unpaired electrons located? J. Phys. Chem.. 115:4696.
Rondinelli JM, Spaldin NA.  2010.  Electron-lattice instabilities suppress cuprate-like electronic structures in SrFeO3/SrTiO3 superlattices. Phys. Rev. B. 81:85109.
Estrada Z, Gilbert MJ.  2012.  Electron-phonon interactions in double layer graphene superfluids. Illinois Digital Environment for Access to Learning and Scholarship. http://hdl.handle.net/2142/34248
Sidhu IS, Frischknecht AL, Atzberger PJ.  2018.  Electrostatics of Particle Confinement within Nanochannels: Role of.
Do TD, Chamas A, Zheng X, Barnes A, Chang D, Veldstra T, Takhar H, Dressler N, Trapp B, Miller K et al..  2015.  Elucidation of the Aggregation Pathways of Helix–Turn–Helix Peptides: Stabilization at the Turn Region Is Critical for Fibril Formation. Biochemistry. 54:4050–4062.
Esponda I, Vespa E.  2018.  Endogenous sample selection: A laboratory study. Quantitative Economics. 9:183–216.
Penev E., Ireta J., Shea J.E..  2008.  Energetics of infinite homopolypeptide chains: a new look at commonly used force fields. J Phys Chem B. 112:6872.
Bechtel JS, Seshadri R, Van der Ven A.  2016.  Energy Landscape of Molecular Motion in Cubic Methylammonium Lead Iodide from First Principles. Journal of Physical Chemistry C. 120(23):12403-12410.
Agarwal V, Metiu H.  2016.  Energy of Oxygen-Vacancy Formation on Oxide Surfaces: Role of the Spatial Distribution. Journal of Physical Chemistry C. 120(4):2320-2323.
Eisenmenger ND, Delaney KT, Ganesan V, Fredrickson GH, Chabinyc ML.  2015.  Energy Transfer Directly to Bilayer Interfaces to Improve Exciton Collection in Organic Photovoltaics. Journal of Physical Chemistry C. 119(33):19011–19021.
Chrétien S., Metiu H..  2008.  Enhanced adsorption energy of Au1 and O2 on the stoichiometric TiO2(110) surface by coadsorption with other molecules. J. Chem. Phys.. 128:44714.
Douglas J.E, Birkel C.S, Miao M.-S., Torbet C.J, Stucky G.D, Pollock T.M, Seshadri R..  2012.  Enhanced thermoelectric properties of bulk TiNiSn via formation of TiNi2Sn secondary phase. Applied Physics Letters. 101(18):183902.
Carmichael SP, M Shell S.  2015.  Entropic (de) stabilization of surface-bound peptides conjugated with polymers. The Journal of Chemical Physics. 143:243103.
Yan L.  2018.  Entropy favors heterogeneous structures of networks near the rigidity threshold. Nature communications. 9:1359.
Bernard C., Burch T., DeTar C., Gottlieb S., Heller U.M., Hetrick J., Levkova L., Maresca F., Renner D., Sugar R. et al..  2005.  The Equation of State for QCD with 2+1 Flavors of Quarks, The MILC Collaboration. Proceedings of Science. (Lattice 2005):156.
Sun XY, Li B, Metiu H.  2013.  Ethane Activation by Nb-Doped NiO. The Journal of Physical Chemistry C. 117:23597–23608.

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Acknowledgements

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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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