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Publications

Found 79 results
Filters: Keyword is total-energy calculations  [Clear All Filters]
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.
A. Alam and Johnson, D. D., Mixed valency and site-preference chemistry for cerium and its compounds: A predictive density-functional theory study, Physical Review B, vol. 89, p. 235126, 2014.
X. J. Liu, Wang, C. Z., Hupalo, M., Lin, H. Q., Ho, K. M., and Tringides, M. C., Quantum confinement induced oscillatory electric field on a stepped Pb(111) film and its influence on surface reactivity, Physical Review B, vol. 89, p. 041401, 2014.
Z. Y. Guo, Kobayashi, T., Wang, L. L., Goh, T. W., Xiao, C. X., Caporini, M. A., Rosay, M., Johnson, D. D., Pruski, M., and Huang, W. K., Selective Host-Guest Interaction between Metal Ions and Metal-Organic Frameworks Using Dynamic Nuclear Polarization Enhanced Solid-State NMR Spectroscopy, Chemistry-a European Journal, vol. 20, pp. 16308-16313, 2014.
M. Ovun, Kramer, M. J., and Kalay, Y. E., Structural modeling of liquid and amorphous Al91Tb9 by Monte Carlo simulations, Journal of Non-Crystalline Solids, vol. 405, pp. 27-32, 2014.
S. Ponou, Lidin, S., Zhang, Y. M., and Miller, G. J., Valence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding, Inorganic Chemistry, vol. 53, pp. 4724-4732, 2014.

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