Publications

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2018
Goiri J.G, Van der Ven A..  2018.  Recursive alloy Hamiltonian construction and its application to the Ni-Al-Cr system. Acta Materialia.
2017
Bradley D, Conklin E, Papastamatiou YP, McCauley DJ, Pollock K, Pollock A, Kendall BE, Gaines SD, Caselle JE.  2017.  Resetting predator baselines in coral reef ecosystems. Scientific Reports. 7
Lamontagne LK, Laurita G, Knight M, Yusuf H, Hu J, Seshadri R, Page K.  2017.  The Role of Structural and Compositional Heterogeneities in the Insulator-to-Metal Transition in Hole-Doped APd3O4 (A= Ca, Sr). Inorganic Chemistry. 56:5158–5164.
2016
Huang C, Kristoffersen HH, Gong X-Q, Metiu H.  2016.  Reactions of Molten LiI with I2, H2O, and O2 Relevant to Halogen-Mediated Oxidative Dehydrogenation of Alkanes. Journal of Physical Chemistry C. 120(9):4931–4936.
Delaney KT, Fredrickson GH.  2016.  Recent Developments in Fully Fluctuating Field-Theoretic Simulations of Polymer Melts and Solutions. Journal of Physical Chemistry B. 120(31):7615-7634.
Wang W, Janotti A, Van de Walle CG.  2016.  Role of oxygen vacancies in crystalline WO 3. Journal of Materials Chemistry C.
2015
Iyer PP, Butakov NA, Schuller JA.  2015.  Reconfigurable Semiconductor Phased-Array Metasurfaces. ACS Photonics.
Kristoffersen HH, Metiu H.  2015.  Reconstruction of Low-Index $\alpha$-V2O5 Surfaces. The Journal of Physical Chemistry C.
Mikhnenko OV, Collins SD, Nguyen T-Q.  2015.  Rectifying Electrical Noise with an Ionic-Organic Ratchet. Advanced Materials. 27:2007–2012.
Levine ZA, Larini L, LaPointe NE, Feinstein SC, Shea J-E.  2015.  Regulation and aggregation of intrinsically disordered peptides. Proceedings of the National Academy of Sciences. 112:2758–2763.
Rhein RK, Dodge PC, Chen M-H, Titus MS, Pollock TM, Van der Ven A.  2015.  Role of vibrational and configurational excitations in stabilizing the L 1 2 structure in Co-rich Co-Al-W alloys. Physical Review B. 92:174117.
2014
Misch LM, Brgoch J, Birkel A, Mates TE, Stucky GD, Seshadri R.  2014.  Rapid Microwave Preparation and ab Initio Studies of the Stability of the Complex Noble Metal Oxides La2BaPdO5 and La2BaPtO5. Inorganic chemistry.
Baird B, Cieslak M, Smallwood J, Grafton ST, Schooler JW.  2014.  Regional White Matter Variation Associated with Domain-specific Metacognitive Accuracy.
2013
Takacs CJ, Treat ND, Krämer S, Chen Z, Facchetti A, Chabinyc ML, Heeger AJ.  2013.  Remarkable Order of a High-Performance Polymer. Nano Letters. 13(6):2522–2527.
2012
Vannozzi C.  2012.  Relaxation and coalescence of two equal-sized viscous drops in a quiescent matrix. J. Fluid Mech.. 694:408.
Cogley T, Startz R.  2012.  Robust Estimation of ARMA Models with Near Root Cancellation. submitted.
Umezawa N, Ye J.  2012.  Role of complex defects in photocatalytic activities of nitrogen-doped anatase TiO(2).. Physical Chemistry Chemical Physics. 14:5924–34.
Yan Q, Janotti A, Scheffler M, de Walle V, G C.  2012.  Role of nitrogen vacancies in the luminescence of Mg-doped GaN. Applied Physics Letters. 100:142110.
Varley J.B, Janotti A., Franchini C., Van de Walle C.G.  2012.  Role of self-trapping in luminescence and p-type conductivity of wide-band-gap oxides. Phys. Rev. B. 85:81109.
2011
Shoemaker DP, Llobet A, Tachibana M, Seshadri R.  2011.  Reverse Monte Carlo neutron scattering study of the’ordered-ice’oxide pyrochlore Pb2Ru2O6. Journal of Physics: Condensed Matter. 23(31):315404.
Janotti A., Van de Walle C.G..  2011.  The role of oxygen-related defects and hydrogen impurities in HfO2 and ZrO2. Microelectronic Engineering. 88(7):1452-1456.
2010
Corr SA, Shoemaker DP, Melot BC, Seshadri R.  2010.  Real-Space Investigation of Structural Changes at the Metal-Insulator Transition in VO{\_}2. Physical Review Letters. 105:056404.
Yan Q, Rinke P, Scheffler M, Van de Walle CG.  2010.  Role of strain in polarization switching in semipolar InGaN/GaN quantum wells. Appl. Phys. Lett.. 97:181102.
2009
Lyons J.L, Janotti A., Van de Walle C.G.  2009.  Role of Si and Ge as impurities in ZnO. Phys. Rev. B. 80:205113.
2008
Umezawa N., Sato M., Shiraishi K..  2008.  Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study. Appl. Phys. Lett.. 93:223104.

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Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

Braid / Guild

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

Knot

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

Publication References

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