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Found 88 results
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2015
Y. Han and Evans, J. W., Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations, Journal of Chemical Physics, vol. 143, p. 164706, 2015.
X. J. Liu, Wang, C. Z., Lin, H. Q., Chang, K., Chen, J., and Ho, K. M., Charge oscillations and interaction between potassium adatoms on graphene studied by first-principles calculations, Physical Review B, vol. 91, p. 035415, 2015.
N. A. Zarkevich and Johnson, D. D., Coexistence pressure for a martensitic transformation from theory and experiment: Revisiting the bcc-hcp transition of iron under pressure, Physical Review B, vol. 91, p. 174104, 2015.
, Venkateswara, Y., Gupta, S., Varma, M. R., Singh, P., Suresh, K. G., and Alam, A., Electronic structure, magnetism, and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys, Physical Review B, vol. 92, p. 224413, 2015.
X. Zhao, Wu, S. Q., Lv, X. B., Nguyen, M. C., Wang, C. Z., Lin, Z. J., Zhu, Z. Z., and Ho, K. M., Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme, Scientific Reports, vol. 5, p. 15555, 2015.
S. Steinberg, Card, N., and Mudring, A. V., From the Ternary Eu(Au/In)(2) and EuAu4(Au/In)(2) with Remarkable Au/In Distributions to a New Structure Type: The Gold-Rich Eu5Au16(Au/In)(6) Structure, Inorganic Chemistry, vol. 54, pp. 8187-8196, 2015.
A. Provino, Steinberg, S., Smetana, V., Kulkarni, R., Dhar, S. K., Manfrinetti, P., and Mudring, A. V., Gold-rich R3Au7Sn3: establishing the interdependence between electronic features and physical properties, Journal of Materials Chemistry C, vol. 3, pp. 8311-8321, 2015.
A. V. Tsvyashchenko, Menushenkov, P., Sidorov, V. A., Petrova, A. E., Fomicheva, L. N., Chernysheva, O. V., Lebed, Y. B., Axenov, S. N., Bud'ko, S. L., Sun, L. L., and Zhao, Z. X., High pressure synthesis of a new phase of YbAg2: Structure, valence of Yb and properties, Journal of Alloys and Compounds, vol. 650, pp. 295-298, 2015.
S. Thimmaiah and Miller, G. J., Influence of Valence Electron Concentration on Laves Phases: Structures and Phase Stability of Pseudo-Binary MgZn2-xPdx, Zeitschrift Fur Anorganische Und Allgemeine Chemie, vol. 641, pp. 1486-1494, 2015.
L. L. Wang, Tan, T. L., and Johnson, D. D., Nanoalloy electrocatalysis: simulating cyclic voltammetry from configurational thermodynamics with adsorbates, Physical Chemistry Chemical Physics, vol. 17, pp. 28103-28111, 2015.
Q. S. Lin, Taufour, V., Zhang, Y. M., Wood, M., Drtina, T., Bud'ko, S. L., Canfield, P. C., and Miller, G. J., Oxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties, Journal of Solid State Chemistry, vol. 229, pp. 41-48, 2015.
L. L. Wang, Johnson, D. D., and Tringides, M. C., s Staircase transformation on a Pb/Si(111) wetting layer, Physical Review B, vol. 92, p. 245405, 2015.
Q. S. Lin, Zhang, Y. M., Taufour, V., Lamichhane, T. N., Bud'ko, S. L., Canfield, P. C., Dennis, K., and Miller, G., On the Structure and Stability of BaAl4-Type Ordered Derivatives in the Sr-Au-Sn System for the 600 degrees C Section, Zeitschrift Fur Anorganische Und Allgemeine Chemie, vol. 641, pp. 375-382, 2015.
X. Zhao, Ke, L. Q., Nguyen, M. C., Wang, C. Z., and Ho, K. M., Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations, Journal of Applied Physics, vol. 117, p. 243902, 2015.
2014
S. Q. Wu, Ji, M., Wang, C. Z., Nguyen, M. C., Zhao, X., Umemoto, K., Wentzcovitch, R. M., and Ho, K. M., An adaptive genetic algorithm for crystal structure prediction, Journal of Physics-Condensed Matter, vol. 26, p. 035402, 2014.
T. T. Debela, Wang, X. D., Cao, Q. P., Zhang, D. X., Wang, S. Y., Wang, C. Z., and Jiang, J. Z., Atomic structure evolution during solidification of liquid niobium from ab initio molecular dynamics simulations, Journal of Physics-Condensed Matter, vol. 26, p. 055004, 2014.
F. Zhang, Ji, M., Fang, X. W., Sun, Y., Wang, C. Z., Mendelev, M. I., Kramer, M. J., Napolitano, R. E., and Ho, K. M., Composition-dependent stability of the medium-range order responsible for metallic glass formation, Acta Materialia, vol. 81, pp. 337-344, 2014.
F. Zhang, McBrearty, I., Ott, R. T., Park, E., Mendelev, M. I., Kramer, M. J., Wang, C. Z., and Ho, K. M., Discovery of a meta-stable Al-Sm phase with unknown stoichiometry using a genetic algorithm, Scripta Materialia, vol. 81, pp. 32-35, 2014.
R. S. Dhaka, Jiang, R., Ran, S., Bud'ko, S. L., Canfield, P. C., Harmon, B. N., Kaminski, A., Tomic, M., Valenti, R., and Lee, Y. B., Dramatic changes in the electronic structure upon transition to the collapsed tetragonal phase in CaFe2As2, Physical Review B, vol. 89, p. 020511, 2014.
D. X. Zhang, Shen, B., Zheng, Y. X., Wang, S. Y., Zhang, J. B., Yang, S. D., Zhang, R. J., Chen, L. Y., Wang, C. Z., and Ho, K. M., Evolution of optical properties of tin film from solid to liquid studied by spectroscopic ellipsometry and ab initio calculation, Applied Physics Letters, vol. 104, p. 121907, 2014.
J. M. Reich, Wang, L. L., and Johnson, D. D., H-2 Desorption from MgH2 Surfaces with Steps and Catalyst-Dopants, Journal of Physical Chemistry C, vol. 118, pp. 6641-6649, 2014.
S. R. Alvarado, Guo, Y. J., Ruberu, T. P. A., Tavasoli, E., and Vela, J., Inorganic chemistry solutions to semiconductor nanocrystal problems, Coordination Chemistry Reviews, vol. 263, pp. 182-196, 2014.
X. Zhao, Shu, Q., Nguyen, M. C., Wang, Y. G., Ji, M., Xiang, H. J., Ho, K. M., Gong, X. G., and Wang, C. Z., Interface Structure Prediction from First-Principles, Journal of Physical Chemistry C, vol. 118, pp. 9524-9530, 2014.
X. J. Liu, Wang, C. Z., Lin, H. Q., and Ho, K. M., Magnetic Moment Enhancement for Mn-7 Cluster on Graphene, Journal of Physical Chemistry C, vol. 118, pp. 19123-19128, 2014.

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