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2018
B. Peng, Zhang, H., Shao, H. Z., Xu, K., Ni, G., Li, J., Zhu, H. Y., and Soukoulis, C. M., Chemical intuition for high thermoelectric performance in monolayer black phosphorus, alpha-arsenene and aW-antimonene, Journal of Materials Chemistry A, vol. 6, pp. 2018-2033, 2018.
P. Singh, Sharma, A., Smirnov, A. V., Diallo, M. S., Ray, P. K., Balasubramanian, G., and Johnson, D. D., Design of high-strength refractory complex solid-solution alloys, Npj Computational Materials, vol. 4, p. 8, 2018.
P. W. Swatek, First-principles study of electronic structure and Fermi surface in semimetallic YAs, Computational Materials Science, vol. 148, pp. 320-323, 2018.
J. Pham, Meng, F. Q., Lynn, M., Ma, T., Kreyssig, A., Kramer, M. J., Goldman, A. I., and Miller, G. J., From Quasicrystals to Crystals with Interpenetrating Icosahedra in Ca-Au-Al: In Situ Variable-Temperature Transformation, Journal of the American Chemical Society, vol. 140, pp. 1337-1347, 2018.
J. Ivanic and Schmidt, M., Hybrid Correlation Energy (HyCE): An Approach Based on Separate Evaluations of Internal and External Components, Journal of Physical Chemistry A, vol. 122, pp. 5223-5237, 2018.
J. Ivanic and Schmidt, M., Hybrid Correlation Energy (HyCE): An Approach Based on Separate Evaluations of Internal and External Components, Journal of Physical Chemistry A, vol. 122, pp. 5223-5237, 2018.
K. E. Woo, Wang, J., Wu, K., Lee, K., Dolyniuk, J. A., Pan, S. L., and Kovnir, K., MgSiAs: An Unexplored System with Promising Nonlinear Optical Properties, Advanced Functional Materials, vol. 28, p. 1801589, 2018.
A. E. Bohmer and Kreisel, A., Nematicity, magnetism and superconductivity in FeSe, Journal of Physics-Condensed Matter, vol. 30, p. 023001, 2018.
W. H. Brito, Choi, S., Yao, Y. X., and Kotliar, G., Orbital-dependent correlations in PuCoGa5, Physical Review B, vol. 98, p. 035143, 2018.
J. L. Stein, Holden, W. M., Venkatesh, A., Mundy, M. E., Rossini, A. J., Seidler, G. T., and Cossairt, B. M., Probing Surface Defects of InP Quantum Dots Using Phosphorus K alpha and K beta X-ray Emission Spectroscopy, Chemistry of Materials, vol. 30, pp. 6377-6388, 2018.
A. Lii-Rosales, Han, Y., Yu, K. M., Jing, D. P., Anderson, N., Vaknin, D., Tringides, M. C., Evans, J. W., Altman, M. S., and Thiel, P. A., Reverse-engineering of graphene on metal surfaces: a case study of embedded ruthenium, Nanotechnology, vol. 29, p. 14, 2018.
A. Kostin, Sprau, P. O., Kreisel, A., Chong, Y. X., Bohmer, A. E., Canfield, P. C., Hirschfeld, P. J., Andersen, B. M., and Davis, J. C. S., s metal state of FeSe, Nature Materials, vol. 17, pp. 869-874, 2018.
M. A. White, Medina-Gonzalez, A. M., and Vela, J., Soft Chemistry, Coloring and Polytypism in Filled Tetrahedral Semiconductors: Toward Enhanced Thermoelectric and Battery Materials, Chemistry-a European Journal, vol. 24, p. 3650-+, 2018.
J. Wang, Yox, P., Voyles, J., and Kovnir, K., Synthesis, Crystal Structure, and Properties of Three La-Zn-P Compounds with Different Dimensionalities of the Zn-P Framework, Crystal Growth and Design, vol. 18, pp. 4076-4083, 2018.
S. S. Galley, Arico, A. A., Lee, T. H., Deng, X. Y., Yao, Y. X., Sperling, J. M., Proust, V., Storbeck, J. S., Dobrosavljevic, V., Neu, J. N., Siegrist, T., Baumbach, R. E., Albrecht-Schmitt, T. E., Kaltsoyannis, N., and Lanata, N., Uncovering the Origin of Divergence in the CsM(CrO4)(2) (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis, Journal of the American Chemical Society, vol. 140, pp. 1674-1685, 2018.
2017
B. Sadhukhan, Singh, P., Nayak, A., Datta, S., Johnson, D. D., and Mookerjee, A., Band-gap tuning and optical response of two-dimensional SixC1-x: A first-principles real-space study of disordered two-dimensional materials, Physical Review B, vol. 96, p. 054203, 2017.
P. Singh, Harbola, M. K., and Johnson, D. D., Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors, Journal of Physics-Condensed Matter, vol. 29, p. 424001, 2017.
I. Bigun, Steinberg, S., Smetana, V., Mudryk, Y., Kalychak, Y., Havela, L., Pecharsky, V., and Mudring, A. V., Magnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials, Chemistry of Materials, vol. 29, pp. 2599-2614, 2017.
M. Kim, Tringides, M. C., Hershberger, M. T., Chen, S., Hupalo, M., Thiel, P. A., Wang, C. Z., and Ho, K. M., Manipulation of Dirac cones in intercalated epitaxial graphene, Carbon, vol. 123, pp. 93-98, 2017.
W. Qin, Lu, W. C., Zhao, L. Z., Ho, K. M., and Wang, C. Z., Optical absorption properties of Ge2-44 and P-doped Ge nanoparticles, Computational Materials Science, vol. 140, pp. 148-158, 2017.
N. Lanata, Yao, Y. X., Deng, X. Y., Dobrosavljevic, V., and Kotliar, G., Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to UO2, Physical Review Letters, vol. 118, p. 126401, 2017.
A. L. Wysocki, Valmispild, V. N., Kutepov, A., Sharma, S., Dewhurst, J. K., Gross, E. K. U., Lichtenstein, A. I., and Antropov, V. P., Spin-density fluctuations and the fluctuation-dissipation theorem in 3d ferromagnetic metals, Physical Review B, vol. 96, p. 184418, 2017.
N. C. Nelson, Boote, B. W., Naik, P., Rossini, A. J., Smith, E. A., and Slowing, I. I., Transfer hydrogenation over sodium-modified ceria: Enrichment of redox sites active for alcohol dehydrogenation, Journal of Catalysis, vol. 346, pp. 180-187, 2017.

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