ThEoS

The members of ThEoS are theorists who interact with experimentalists and use quantum & classical methods for their research activities: Multiple diffusion and spectroscopy, electronic transport, correlated systems, photo-induced phase transition, fluids at interfaces.

contours of constant current (arbitrary units) at the 800th layer of Au as a function on the 2D Brillouin zone (blue hexagon)

Publications

'ES2MS: An interface package for passing self-consistent charge density and potential from Electronic Structure codes To Multiple Scattering codes', X. Junqing, C. R. Natoli, P. Krüger, K. Hayakawa, D. Sébilleau, L. Song, K. Hatada Computer Physics Communications, 203, pp.331-338 (2016).
'Electron transport in ultra-thin films and ballistic electron emission microscopy', Y. Claveau, S. Di Matteo, P. L. Andres, F. F.lores Journal of Physics: Condensed Matter, 29 (11), pp.115001 (2017).
'Effective valence-bond theory for strongly correlated systems', M.-B. Lepetit, A. Gellé Computational and Theoretical Chemistry, Understanding Chemistry and Biochemistry Using Computational Valence Bond Theory, 1116, pp.59-63 (2017).
'Computer modelling of the surface tension of the gas-liquid and liquid-liquid interface', A. Ghoufi, P. Malfreyt, D. J. Tildesley Chemical Society Reviews, 15 (2016).

Publications

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Nanoconfined Materials

Materials - Nanosciences department

Surfaces and Interfaces

ThEoS

Publications

Article in a Special issue in honour of Michael L. Klein

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Nanoconfined Materials

Materials - Nanosciences department

Surfaces and Interfaces