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| When a molecule is attached to two metal electrodes with different chemical potentials, the electric current flows through it. The understanding of the fundamental mechanisms of quantum transport in molecule junctions as well as the interpretation of recent experimental molecular conductance measurements require the development of new theoretical/computational approaches to non-equilibrium electronic processes. In my talk, I will discuss theory of the electron transport through molecular contacts. I will present our recent calculations of molecular junctions anchored to gold electrodes by various linkers (dithiocarboxylate, dithiocarbamate) and discuss unusual transport properties we discovered in this systems. I will also give overview of our work on multiscale modeling of molecular STM break junction experiments. If time allows, I will quickly discuss or recent theoretical efforts to perform nonequilibrium electronic structure calculations in Fock-Liouville space.
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Brief Bio:I am theoretical physicist. I was trained as a theoretician at the Bogoluibov Laboratory of Theoretical Physics, Dubna, Russia, where I got my Ph.D. in 1996. Then I worked as a research scientist in Germany and UK and became a professor at the Department of Chemistry and Biochemistry of the University of Maryland in 2004. Currently I am professor of physics at the Universite Libre de Bruxelles, Belgium and professor /adjunct/ of chemistry at the University of Maryland. My research focuses on theoretical chemical physics with applications to biology, material science and nanotechnology. |
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Invited by G. Cuniberti
Within the nanoSeminar
last modified: 2019.10.11 Fr
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Prof. Dr. Gianaurelio Cuniberti
secretariat:
postal address:
Institute for Materials Science
TU Dresden
01062 Dresden, Germany
visitors and courier address:
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