Results for density functional calculations

Publications & Outputs

1. Constructive Quantum Interference in Single-Molecule Benzodichalcogenophene Junctions

   Baghernejad, M., Yang, Y., Al-Owaedi, O. A., Aeschi, Y., Zeng, B-F., Abd Dawood, Z. M., Li, X., Liu, J., Shi, J., Decurtins, S., Liu, S-X., Hong, W. & Lambert, C. J., 21/04/2020, In: Chemistry - A European Journal. 26, 23, p. 5264-5269 7 p.

   Research output: Contribution to Journal/Magazine › Journal article › peer-review

2. 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 Journal/Magazine › Journal article › peer-review

3. 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 Journal/Magazine › Journal article › peer-review

4. 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 Journal/Magazine › Journal article › peer-review

5. 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 Journal/Magazine › Journal article › peer-review

6. 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 Journal/Magazine › Journal article › peer-review

7. "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 Journal/Magazine › Journal article › peer-review

8. 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 Journal/Magazine › Journal article › peer-review

9. 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 Journal/Magazine › Journal article › peer-review