Research

Items by Tiana, Davide

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Number of items: 10.

Articles

Bristow, J. K., Tiana, D. and Walsh, A., 2014. Transferable force field for metal-organic frameworks from first-principles : BTW-FF. Journal of Chemical Theory and Computation, 10 (10), pp. 4644-4652.

Tiana, D., Hendon, C. H., Walsh, A. and Vaid, T., 2014. Computational screening of structural and compositional factors for electrically conductive coordination polymers. Physical Chemistry Chemical Physics, 16 (28), pp. 14463-14472.

Macchi, P., Casati, N., Evans, S.R., Gozzo, F., Simoncic, P. and Tiana, D., 2014. An "off-axis" Mn-Mn bond in Mn2(CO)10 at high pressure. Chemical Communications, 50 (85), pp. 12824-12827.

Bristow, J. K., Tiana, D., Parker, S. C. and Walsh, A., 2014. Defect chemistry of Ti and Fe impurities and aggregates in Al 2 O 3. Journal of Materials Chemistry A, 2 (17), pp. 6198-6208.

Hendon, C. H., Tiana, D., Murray, A. T., Carbery, D. R. and Walsh, A., 2013. Helical frontier orbitals of conjugated linear molecules. Chemical Science, 4 (11), pp. 4278-4284.

Hendon, C.H., Tiana, D., Fontecave, M., Sanchez, C., D'Arras, L., Sassoye, C., Rozes, L., Mellot-Draznieks, C. and Walsh, A., 2013. Engineering the optical response of the titanium-MIL-125 metal-organic framework through ligand functionalization. Journal of the American Chemical Society, 135 (30), pp. 10942-10945.

Hendon, C. H., Tiana, D., Vaid, T. P. and Walsh, A., 2013. Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry. Journal of Materials Chemistry C, 1 (1), pp. 95-100.

Hendon, C. H., Tiana, D. and Walsh, A., 2012. Conductive metal–organic frameworks and networks : Fact or fantasy? Physical Chemistry Chemical Physics, 14 (38), pp. 13120-13132.

Conference or Workshop Items

Tiana, D., 2012. Describing the chemical interaction using the electron charge density. Are “real space” techniques complementary to Wannier function? In: Efficient localised orbitals for large systems, strong correlations and excitations, 2012-07-02 - 2012-07-05, Cambridge.

Tiana, D., 2012. Materials modeling of conductive metal-organic frameworks. Submitted to: 2nd TYC Energy Materials Workshop and Tutorial, 2012-06-06 - 2012-06-08, London.

This list was generated on Fri Dec 19 19:23:22 2014 GMT.