Theodoros Papadopoulos

Email: theodoros.papadopoulos @
Tel: +32 4 366 5945

My main focus in the group is the theoretical investigation of attosecond dynamics of electrons in organic matter. We manipulate the electron density of small molecules as probed by a high frequency laser pulse using TDDFT methods. Most of theoretical studies done up to now focus on linear optical properties, the response to a low intensity electromagnetic field. Response properties to other type of external perturbations or higher intensities require a more complex approach to better describe relevant natural phenomena leading to the post-Born-Oppenheimer regime. In such a regime we extract real-time electromagnetic properties that go beyond the commonly calculated linear optical response.

My previous experience spans on the area of computational condensed matter physics and computational chemistry of molecular and oligomeric structures. In terms of applications my work was related to organic optoelectronics and molecular electronics. My research activities include charge transfer at metal/organic and metal-oxide/organic interfaces, looking at efficient electron and hole injection/collection processes. Modelling of charge and exciton transport in conjugated materials using a combination of theoretical tools such as molecular dynamics, density functional theory and Monte Carlo methods are also within my area of research. Finally my interests include the use of scattering theory and Green functions within the Landauer-Buttiker formalism which is relevant for electron transport in single-molecule junctions.

Selected publications:

T. A. Papadopoulos, I. M. Grace and C. J. Lambert, Control of electron transport through Fano resonances in molecular wires, Phys. Rev. B 74, 193306 (2006).

T. A. Papadopoulos, L. Muccioli, S. Athanasopoulos, A. B. Walker, C. Zannoni, and D. Beljonne, Does supramolecular ordering influence exciton transport in conjugated systems? Insight from atomistic simulations, Chem. Science. 2, 1025 (2011).

Y. Zhou, C. Fuentes-Hernandez, J. Shim, J. Meyer, A. J. Giordano, H. Li, P. Winget, T. Papadopoulos, H. Cheun, J. Kim, M. Fenoll, A. Dindar, W. Haske, E. Najafabadi, T. M. Khan, H. Sojoudi, S. Barlow, S. Graham, J. L. Bredas, S. R. Marder, A. Kahn and B. Kippelen, A universal method to produce low-work function electrodes for organic electronics, Science 336, 327 (2012).

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