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Results for density functional theory

Publications & Outputs

  1. The conundrum of relaxation volumes in first-principles calculations of charged defects in UO2

    Goyal, A., Mathew, K., Hennig, R. G., Chernatynskiy, A., Stanek, C. R., Murphy, S. T., Andersson, D. A., Phillpot, S. R. & Uberuaga, B. P., 4/12/2019, In : Applied Sciences. 9, 24, 24 p., 5276.

    Research output: Contribution to journalJournal article

  2. Silicane and germanane: tight-binding and first-principles studies

    Zolyomi, V., Wallbank, J. & Falko, V., 15/04/2014, In : 2D Materials. 1, 1, 7 p., 011005.

    Research output: Contribution to journalLetter

  3. Engineering the thermopower of C60 molecular junctions

    Evangeli, C., Gillemot, K., Leary, E., Gonzalez, M. T., Rubio-Bollinger, G., Lambert, C. & Agrait, N., 1/04/2013, In : Nano Letters. 13, 5, p. 2141-2145 5 p.

    Research output: Contribution to journalJournal article

  4. Gold–Mercury Nanoalloys: Au@Hg Nanoalloy Formation Through Direct Amalgamation: Structural, Spectroscopic, and Computational Evidence for Slow Nanoscale Diffusion (Adv. Funct. Mater. 17/2011)

    Mertens, S. F. L., Gara, M., Sologubenko, A. S., Mayer, J., Szidat, S., Krämer, K. W., Jacob, T., Schiffrin, D. J. & Wandlowski, T., 9/09/2011, In : Advanced Functional Materials. 21, 17, p. 3202 1 p.

    Research output: Contribution to journalJournal article

  5. Exchange and correlation in density functional theory and quantum chemistry

    Peach, M. J. G., Tozer, D. J. & Handy, N. C., 03/2011, In : International Journal of Quantum Chemistry. 111, 3, p. 563-569 7 p.

    Research output: Contribution to journalJournal article

  6. Au@Hg nanoalloy formation through direct amalgamation: Structural, spectroscopic, and computational evidence for slow nanoscale diffusion

    Mertens, S. F. L., Gara, M., Sologubenko, A. S., Mayer, J., Szidat, S., Krämer, K. W., Jacob, T., Schiffrin, D. J. & Wandlowski, T., 2011, In : Advanced Functional Materials. 21, 17, p. 3259-3267 9 p.

    Research output: Contribution to journalJournal article

  7. Tuning the electrical conductivity of nanotube-encapsulated metallocene wires.

    García-Suárez, V. M., Ferrer, J. & Lambert, C. J., 17/03/2006, In : Physical review letters. 96, 10, p. 106804

    Research output: Contribution to journalJournal article

  8. Spin and molecular electronics in atomically-generated orbital landscapes.

    Rocha, A. R., Garcia Suarez, V., Bailey, S., Lambert, C. J., Sanvito, S. & Ferrer, J., 16/02/2006, In : Physical review B. 73, 8, 22 p., 085414.

    Research output: Contribution to journalJournal article

  9. Strongly correlated electron physics in nanotube-encapsulated metallocene chains.

    Garcia Suarez, V. M., Ferrer, J. & Lambert, C. J., 2006, In : Physical review B. 74, 20, 205421.

    Research output: Contribution to journalJournal article