Home > Research > Browse

Results for ab initio calculations

Publications & Outputs

  1. A 93Nb Solid-State NMR and Density Functional Theory Study of Four- and Six-Coordinate Niobate Systems

    Hanna, J. V., Pike, K. J., Charpentier, T., Kemp, T. F., Smith, M. E., Lucier, B. E. G., Schurko, R. W. & Cahill, L. S., 8/03/2010, In: Chemistry - A European Journal. 16, 10, p. 3222-3239 18 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  2. Control of electron transport through Fano resonances in molecular wires.

    Papadopoulos, T. A., Grace, I. M. & Lambert, C. J., 8/11/2006, In: Physical review B. 74, 19, p. 193306

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  3. 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 Journal/MagazineJournal articlepeer-review

  4. Non-universal behavior of conductance oscillations in monovalent atomic wires.

    Major, P., Garcia Suarez, V. M., Sirichantaropass, S., Cserti, J., Lambert, C. J., Ferrer, J. & Tichy, G., 18/01/2006, In: Physical review B. 73, 4, p. 045421

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  5. Relationship between strain and the surface electronic structure of Cu(111) films on Ru(0001): Theory and experiment

    Calleja, F., Garcia-Suarez, V. M., Hinarejos, J. J., Ferrer, J., De Parga, A. L. V. & Miranda, R., 15/03/2005, In: Physical review B. 71, 12, p. 125412

    Research output: Contribution to Journal/MagazineJournal articlepeer-review