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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.
T. A. Hackett, Baldwin, D. J., and Paudyal, D., Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides, Journal of Magnetism and Magnetic Materials, vol. 441, pp. 76-84, 2017.
N. H. Jo, Lin, Q. S., Nguyen, M. C., Kaluarachchi, U. S., Meier, W. R., Manni, S., Downing, S. S., Bohmer, A. E., Kong, T., Sun, Y., Taufour, V., Wang, C. Z., Ho, K. M., Bud'ko, S. L., and Canfield, P. C., Growth and characterization of BaZnGa, Philosophical Magazine, vol. 97, pp. 3317-3324, 2017.
C. Y. Du, Yu, L. W., Liu, X. J., Liu, L. L., and Wang, C. Z., Oscillatory electrostatic potential on graphene induced by group IV element decoration, Scientific Reports, vol. 7, p. 9, 2017.
Q. S. Lin, Aguirre, K., Saunders, S. M., Hackett, T. A., Liu, Y., Taufour, V., Paudyal, D., Budko, S., Canfield, P. C., and Miller, G. J., Polar Intermetallics Pr5Co2Ge3 and Pr7Co2Ge4 with Planar Hydrocarbon-Like Metal Clusters, Chemistry-a European Journal, vol. 23, pp. 10516-10521, 2017.
J. Thakur, Kashyap, M. K., Taya, A., Rani, P., Saini, H. S., and Reshak, A. H., Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms, Journal of Magnetism and Magnetic Materials, vol. 433, pp. 109-115, 2017.
S. Shah, Biswas, R., Koschny, T., and Dalal, V. L., Unusual infrared absorption increases in photo-degraded organic films, Nanoscale, vol. 9, pp. 8665-8673, 2017.
Y. X. Huang, Huang, L., Wang, C. Z., Kramer, M. J., and Ho, K. M., Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses, Journal of Physics-Condensed Matter, vol. 28, p. 085102, 2016.
J. S. Boschen, Lee, J., Windus, T. L., Evans, J. W., Thie, P. A., and Liu, D. J., Comparison of S-adsorption on (111) and (100) facets of Cu nanoclusters, Journal of Chemical Physics, vol. 145, p. 164312, 2016.
A. Kaminski, Rosenkranz, S., Norman, M. R., Randeria, M., Li, Z. Z., Raffy, H., and Campuzano, J. C., Destroying Coherence in High-Temperature Superconductors with Current Flow, Physical Review X, vol. 6, p. 031040, 2016.
J. E. Matthiesen, Carraher, J. M., Vasiliu, M., Dixon, D. A., and Tessonnier, J. P., Electrochemical Conversion of Muconic Acid to Biobased Diacid Monomers, Engineering, vol. 4, pp. 3575-3585, 2016.
N. Hashemi, Lackore, J. M., Sharifi, F., Goodrich, P. J., Winchell, M. L., and Hashemi, N., A paper-based microbial fuel cell operating under continuous flow condition, Technology, vol. 4, pp. 98-103, 2016.
J. S. Boschen, Lee, J., Windus, T. L., Evans, J. W., and Liu, D. J., Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters, Journal of Physical Chemistry C, vol. 120, pp. 10268-10274, 2016.
S. Ponou, Doverbratt, I., Lidin, S., and Miller, G. J., Structure and Bonding of an Intergrowth Phase Ca7Ag2+xGe7-x (x approximate to 2/3) Featuring a Zintl-Type Polyanionic Chain, European Journal of Inorganic Chemistry, pp. 169-176, 2016.
C. Carlin and Gordon, M. S., Ab Initio Calculation of Anion Proton Affinity and Ionization Potential for Energetic Ionic Liquids, Journal of Computational Chemistry, vol. 36, pp. 597-600, 2015.
A. C. West, Schmidt, M., Gordon, M. S., and Ruedenberg, K., A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea, Journal of Physical Chemistry A, vol. 119, pp. 10368-10375, 2015.
H. Kim, Tanatar, M. A., Flint, R., Petrovic, C., Hu, R., White, B. D., Lum, I. K., Maple, M. B., and Prozorov, R., Nodal to Nodeless Superconducting Energy-Gap Structure Change Concomitant with Fermi-Surface Reconstruction in the Heavy-Fermion Compound CeCoIn5, Physical Review Letters, vol. 114, p. 027003, 2015.
M. Wu, Tse, J. S., Wang, S. Y., Wang, C. Z., and Jiang, J. Z., Origin of pressure-induced crystallization of Ce75Al25 metallic glass, Nature Communications, vol. 6, p. 6493, 2015.
H. Walen, Liu, D. J., Oh, J., Lim, H., Evans, J. W., Kim, Y., and Thiel, P. A., Self-organization of S adatoms on Au(111): root 3R30 degrees rows at low coverage, Journal of Chemical Physics, vol. 143, p. 014704, 2015.
L. H. Xiong, Chen, K., Ke, F. S., Lou, H. B., Yue, G. Q., Shen, B., Dong, F., Wang, S. Y., Chen, L. Y., Wang, C. Z., Ho, K. M., Wang, X. D., Lai, L. H., Xie, H. L., Xiao, T. Q., and Jiang, J. Z., Structural and dynamical properties of liquid Ag74Ge26 alloy studied by experiments and ab initio molecular dynamics simulation, Acta Materialia, vol. 92, pp. 109-116, 2015.
W. Qin, Lu, W. C., Xia, L. H., Zhao, L. Z., Zang, Q. J., Wang, C. Z., and Ho, K. M., Theoretical study on the structures and optical absorption of Si-172 nanoclusters, Nanoscale, vol. 7, pp. 14444-14451, 2015.