Rémi Marchal

Ground State

ISCR, Rennes, France - Computer Engineer

Since May 2013

Computer Engineer (UR1) in the Inorganic Theoretical Chemistry group

Activities:

Administration of the 2 servers of the research group
Development of new software in Theoretcal Chemistry
Development of new visualisation tools

TUM, Münich, Germany - Post-Doctoral Fellow

January 2012-March 2013

Post-doctoral Fellow under the supervision of Prof. Notker Rösch

Aim: Modeling the surface of Pd/Au alloy nanoparticles up to 5nm of diameter.

Activities:

Development of new softare for the fitting of Embedded Atom Model potentials based on DFT reference calculations
Development of a Monte-Carlo simulation code for the study of the nanoparticles
Development of various procedure for "on the fly" characterisation of the surface of Pd/Au particles


	Surface concentration of Au, including standard deviations, as a function of the particle size and the temperature for the composition Pd0.5Au0.5 from MC simulations at various temperatures. Standard deviations are not visible when smaller than the symbols. The dashed line marks the maximum Au surface concentration possible at a given composition. For more info see this article		Snapshot of the MC simulation at 423 K of a particle with 5083 atoms and composition Pd0.75Au0.25. Purple, green, gray, and red refer to Pd monomers at the (100) facet, Pd monomers at the (111) facet, Pd dimers, and Pd islands, respectively. Pink could also be considered as a potential active site for Vynil-acetate formation as two Pd monomers on the (100) surface are separated by 403 pm. For more info see this article

ISCR, Rennes, France - Post-Doctoral Fellow

November 2010-December 2011

Post-doctoral Fellow under the supervision of Prof. Jean-Yves Saillard and Prof. Jean-François Halet

Aim: Predicting the structure of stable isomers of ligand saturated mettalic clusters and rationalize their electronic structure.

Activities:

Development of new procedure in the GSAM code (see bellow) for the ligand shell.
Ratinoalize their structure in terms of Wade Mingos rules.

Density of states (DOS) of Pd145(CO)56(PH3)30 (a) and bare Pd145 (b). Total DOS is shown in black. The red projected DOS corresponds to the inner-core Pd atom contribution and the green DOS to the surface Pd atom contribution. Blue dashed lines correspond to the Fermi level. For more info see this article

8 Most stable isomers of Al7Cl7 cluster. Al atom are in black and Cl in red. For more info see this article

UPPA, Pau, France - ATER

Septembre 2009 - October 2010

Assitant teacher in the Theoretical Chemistry group and researcher under the supervision of Prof. Claude Pouchan

Activities:

Teaching in several fields (See Teaching in the Menu)
Improvement of the GSAM code (see bellow)

UPPA, Pau, France - PhD Thesis

Septembre 2006 - September 2009

PhD Thesis under the supervision of Prof. Claude Pouchan ( Download link of my thesis)

Activities:

Development of the GSAM code for structural prediction of low lying isomers of clusters.
Simulation of vibrational IR spectra of organic molecules.