Home > Research > Browse

Results for density functional calculations

Publications & Outputs

  1. Turning the Tap: Conformational Control of Quantum Interference to Modulate Single-Molecule Conductance

    Jiang, F., Trupp, D. I., Algethami, N., Zheng, H., He, W., Alqorashi, A., Zhu, C., Tang, C., Li, R., Liu, J., Sadeghi, H., Shi, J., Davidson, R., Korb, M., Sobolev, A. N., Naher, M., Sangtarash, S., Low, P. J., Hong, W. & Lambert, C. J., 19/12/2019, In : Angewandte Chemie - International Edition. 58, 52, p. 18987-18993 7 p.

    Research output: Contribution to journalJournal article

  2. Side-Group-Mediated Mechanical Conductance Switching in Molecular Junctions

    Ismael, A. K., Wang, K., Vezzoli, A., Al-Khaykanee, M. K., Gallagher, H. E., Grace, I. M., Lambert, C. J., Xu, B., Nichols, R. J. & Higgins, S. J., 27/11/2017, In : Angewandte Chemie International Edition. 56, 48, p. 15378-15382 5 p.

    Research output: Contribution to journalJournal article

  3. Boronate ligands in materials: determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations

    Sene, S., Reinholdt, M., Renaudin, G., Berthomieu, D., Zicovich-wilson, C. M., Gervais, C., Gaveau, P., Bonhomme, C., Filinchuk, Y., Smith, M. E., Nedelec, J., Bégu, S., Mutin, P. H. & Laurencin, D., 14/01/2013, In : Chemistry - A European Journal. 19, 3, p. 880-891 12 p.

    Research output: Contribution to journalJournal article

  4. Adsorption of supramolecular building blocks on graphite: A force field and density functional theory study

    Künzel, D., Tonigold, K., Kučera, J., Roos, M., Hoster, H. E., Behm, R. J. & Groß, A., 22/08/2011, In : ChemPhysChem. 12, 12, p. 2242-2245 4 p.

    Research output: Contribution to journalJournal article

  5. Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution

    Kerridge, A. & Kaltsoyannis, N., 26/04/2011, In : Chemistry - A European Journal. 17, 18, p. 5060-5067 8 p.

    Research output: Contribution to journalJournal article

  6. "Ligand-free" cluster quantized charging in an ionic liquid

    Mertens, S. F. L., Vollmer, C., Held, A., Aguirre, M. H., Walter, M., Janiak, C. & Wandlowski, T., 2011, In : Angewandte Chemie International Edition. 50, 41, p. 9735-9738 4 p.

    Research output: Contribution to journalJournal article

  7. An electrostatic gauche effect in beta-fluoro- and beta-hydroxy-N-ethylpyridinium cations

    Gooseman, N. E. J., O'Hagan, D., Peach, M. J. G., Slawin, A. M. Z., Tozer, D. J. & Young, R. J., 2007, In : Angewandte Chemie International Edition. 46, 31, p. 5904-5908 5 p.

    Research output: Contribution to journalJournal article

  8. Asymmetric crystal growth of alpha-resorcinol from the vapor phase: surface reconstruction and conformational change are the culprits

    Anwar, J., Chatchawalsaisin, J. & Kendrick, J., 2007, In : Angewandte Chemie International Edition. 46, 29, p. 5537-5540 4 p.

    Research output: Contribution to journalJournal article