Results for DFT

Publications & Outputs

1. Fundamental properties of octalithium plumbate ceramic breeder material

   Davies, A. W. & Murphy, S. T., 15/08/2021, In: Journal of Nuclear Materials. 552, 8 p., 152982.

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

2. Engendering Unprecedented Activation of Oxygen Evolution via Rational Pinning of Ni Oxidation State in Prototypical Perovskite: Close Juxtaposition of Synthetic Approach and Theoretical Conception

   Pittkowski, R., Divanis, S., Klementová, M., Nebel, R., Nikman, S., Hoster, H., Mukerjee, S., Rossmeisl, J. & Krtil, P., 15/01/2021, In: ACS Catalysis. 11, 2, p. 985-997 13 p.

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

3. A point defect model for YBa2Cu3O7 from density functional theory

   Murphy, S. T., 20/11/2020, In: Journal of Physics Communications. 4, 11, 14 p., 115003.

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

4. Formation of Mn hydrides from bis(trimethylsilylmethyl) Mn(II): A DFT study

   Hales, J. J., Trudeau, M. L., Antonelli, D. M. & Kaltsoyannis, N., 1/03/2020, In: Polyhedron. 178, 11 p., 114355.

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

5. Defining the origins of multiple emission/excitation in rhenium-bisthiazole complexes

   Azzarelli, N., Ponnala, S., Aguirre, A., Dampf, S. J., Davis, M. P., Ruggiero, M. T., Lopez Diaz, V., Babich, J. W., Coogan, M., Korter, T., Doyle, R. P. & Zubieta, J., 1/04/2019, In: Inorganica Chimica Acta. 489, p. 301-309 9 p.

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

6. Decomposition of d- and f-shell contributions to uranium bonding from the quantum theory of atoms in molecules: Application to uranium and uranyl halides

   Tanti, J., Lincoln, M. & Kerridge, A., 30/08/2018, In: Inorganics. 6, 3, 19 p., 88.

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

7. Advancing solvent extraction technology for improved management of contaminated liquors

   Fryer-Kanssen, I., 2017, Lancaster University. 149 p.

   Research output: Thesis › Doctoral Thesis

8. Should environmental effects be included when performing QTAIM calculations on actinide systems? a comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM

   Wellington, J. P. W., Kerridge, A. & Kaltsoyannis, N., 25/09/2016, In: Polyhedron. 116, p. 57-63 7 p.

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

9. Assessing covalency in Cerium and Uranium hexachlorides: a correlated wavefunction and density functional theory study

   Beekmeyer, R. & Kerridge, A., 9/11/2015, In: Inorganics. 3, 4, p. 482-499 18 p.

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

10. Point defects and non-stoichiometry in thoria

    Murphy, S. T., Cooper, M. W. D. & Grimes, R. W., 1/12/2014, In: Solid State Ionics. 267, p. 80-87 8 p.

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

11. Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7: a combined STM, NC-AFM and DFT study

    Jarvis, S. P., Sweetman, A. M., Lekkas, I., Champness, N. R., Kantorovich, L. & Moriarty, P., 21/11/2014, In: Journal of Physics: Condensed Matter. 27, 5, 8 p., 054004.

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

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