You are here


Found 36 results
Filters: Keyword is basis-set  [Clear All Filters]
Z. Zhu, Wu, P., Wu, S. Q., Xu, L. H., Xu, Y. X., Zhao, X., Wang, C. Z., and Ho, K. M., An Efficient Scheme for Crystal Structure Prediction Based on Structural Motifs, Journal of Physical Chemistry C, vol. 121, pp. 11891-11896, 2017.
F. Yang, Lin, S. W., Yang, L., Liao, J. J., Chen, Y. J., and Wang, C. Z., First-principles investigation of metal-doped cubic BaTiO3, Materials Research Bulletin, no. 245421, pp. 372-378, 2017.
L. L. Liu, Sun, H. J., Wang, C. Z., and Lu, W. C., High-pressure structures of yttrium hydrides, Journal of Physics-Condensed Matter, vol. 29, p. 325401, 2017.
X. J. Liu and Wang, C. Z., Interplay between quantum confinement and surface effects in thickness selective stability of thin Ag and Eu films, Journal of Physics-Condensed Matter, vol. 29, p. 185504, 2017.
V. Smetana, Steinberg, S., and Mudring, A. V., Layered Structures and Disordered Polyanionic Nets in the Cation Poor Polar Intermetallics CsAu1.4Ga2.8 and CsAu2Ga2.6, Design, vol. 17, pp. 693-700, 2017.
J. Cui, Ding, Q. P., Meier, W. R., Bohmer, A. E., Kong, T., Borisov, V., Lee, Y., Bud'ko, S. L., Valenti, R., Canfield, P. C., and Furukawa, Y., Magnetic fluctuations and superconducting properties of CaKFe4As4 studied by As-75 NMR, Physical Review B, vol. 96, p. 104512, 2017.
Z. Wang, Cao, X., Qiao, C., Zhang, R. J., Zheng, Y. X., Chen, L. Y., Wang, S. Y., Wang, C. Z., Ho, K. M., Fan, Y. J., Jin, B. Y., and Su, W. S., Novel penta-graphene nanotubes: strain-induced structural and semiconductor-metal transitions, Nanoscale, vol. 9, pp. 19310-19317, 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.
U. S. Kaluarachchi, Taufour, V., Sapkota, A., Borisov, V., Kong, T., Meier, W. R., Kothapalli, K., Ueland, B. G., Kreyssig, A., Valenti, R., McQueeney, R. J., Goldman, A. I., Bud'ko, S. L., and Canfield, P. C., Pressure-induced half-collapsed-tetragonal phase in CaKFe4As4, Physical Review B, vol. 96, p. 140501, 2017.
C. Celania, Smetana, V., Provino, A., Pecharsky, V., Manfrinetti, P., and Mudring, A. V., R(3)Au(9)Pn (R = Y, Gd-Tm; Pn = Sb, Bi): A Link between Cu10Sn3 and Gd14Ag51, Inorganic Chemistry, vol. 56, pp. 7247-7256, 2017.
L. H. Xiong, Wang, X. D., Yu, Q., Zhang, H., Zhang, F., Sun, Y., Cao, Q. P., Xie, H. L., Xiao, T. Q., Zhang, D. X., Wang, C. Z., Ho, K. M., Ren, Y., and Jiang, J. Z., Temperature-dependent structure evolution in liquid gallium, Acta Materialia, vol. 128, pp. 304-312, 2017.
Y. H. Dong, Lu, W. C., Xu, X., Zhao, X., Ho, K. M., and Wang, C. Z., Theoretical search for possible Au-Si crystal structures using a genetic algorithm, Physical Review B, vol. 95, p. 134109, 2017.
X. J. Liu and Wang, C. Z., Transition metal partially supported graphene: Magnetism and oscillatory electrostatic potentials, Journal of Applied Physics, vol. 122, p. 055303, 2017.
J. Liao, Yang, L., Wang, C. Z., and Lin, S., Tuning Cd adsorption behaviours on graphene by introducing defects: a first-principles study, Materials Technology, vol. 32, pp. 840-844, 2017.
I. Belopolski, Xu, S. Y., Ishida, Y., Pan, X. C., Yu, P., Sanchez, D. S., Zheng, H., Neupane, M., Alidoust, N., Chang, G. Q., Chang, T. R., Wu, Y., Bian, G., Huang, S. M., Lee, C. C., Mou, D. X., Huang, L. N., Song, Y., Wang, B. G., Wang, G. H., Yeh, Y. W., Yao, N., Rault, J. E., Le Fevre, P., Bertran, F., Jeng, H. T., Kondo, T., Kaminski, A., Lin, H., Liu, Z., Song, F. Q., Shin, S., and Hasan, M. Z., Fermi arc electronic structure and Chern numbers in the type-II Weyl semimetal candidate MoxW1-xTe2, Physical Review B, vol. 94, p. 085127, 2016.
, Johnson, D. D., Suresh, K. G., and Alam, A., Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties, Physical Review B, vol. 94, p. 184102, 2016.
S. R. Pruitt, Nakata, H., Nagata, T., Mayes, M., Alexeev, Y., Fletcher, G., Fedorov, D. G., Kitaura, K., and Gordon, M. S., Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method, Journal of Chemical Theory and Computation, vol. 12, pp. 1423-1435, 2016.
X. J. Liu, Wang, C. Z., Hupalo, M., Lin, H. Q., Ho, K. M., Thiel, P. A., and Tringides, M. C., Metal intercalation-induced selective adatom mass transport on graphene, Nano Research, vol. 9, pp. 1434-1441, 2016.
D. J. Liu, Zahariev, F., Gordon, M. S., and Evans, J. W., Predictive Beyond-Mean-Field Rate Equations for Multisite Lattice-Gas Models of Catalytic Surface Reactions: CO Oxidation on Pd(100), Journal of Physical Chemistry C, vol. 120, pp. 28639-28653, 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.