Research

Items by Tiana, Davide

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Number of items: 10.

Articles

Bristow, J., Tiana, D. and Walsh, A., 2014. Transferable forcefield for metal-organic frameworks from first-principles : BTW-FF. Journal of Chemical Theory and Computation

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 Nov 28 19:24:03 2014 GMT.