Post-Doctoral Opportunity in Computational Molecular Simulation and Experimental
Validation at theInstitut des Sciences de la Terre (ISTerre), University of Grenoble,
France.

The ISTerre at the University of Grenoble seeks a highly motivated post-doctoral researcher
to conduct computational molecular simulations to help enable the development of smart
passivation strategies for silver nanowires using a sulfidation by design strategy. This activity
is linked to the SERENADE Silver Nanowires project based at the University of Grenoble,
and involves collaborative interactions between ISTerre and CEA (Grenoble, France), and in
the U.S. the Pacific Northwest National Laboratory (PNNL) and Lawrence Berkeley National
Laboratory (LBNL). The SERENADE umbrella project (www.labex-serenade.fr) is
undertaking critical fundamental-to-applied research on both performance and safety for
silver-based nanomaterials, on the basis of a full life cycle perspective. This post-doctoral
opportunity is focused on developing a fundamental understanding of sulfide interaction with
silver nanowire surfaces synergistically from experimental (conductivity of H2S sulfidized
Ag-NW networks at the CEA) and first principles modeling approaches (activity cocoordinated
by, with site visits to PNNL, USA).

The selected candidate will have a demonstrable track record of publication productivity and
a technical background with conceptual relevance to one or more of the following theory-led
science objectives. To advance a unique and innovative smart silver nanowire passivation
strategy for SERENADE, the computational part of the postdoc will focus on a first-principles
study of 1) the relationship between structure and conductivity in bulk Ag2S polymorphs, 2)
the thermodynamics of 2D sulfidation thin films on specific Ag surfaces that are pertinent to
AgNW’s, and 3) the effects of system tunable properties, which include sulfur speciation,
pressure, exposure temperature, and post-exposure annealing. Candidates with substantial
experience in molecular orbital or solid-state quantum mechanical calculations applied to
interfacial structure topics and/or reaction dynamics are particularly encouraged to apply.
Experience in ab initio thermodynamics and/or ab initio molecular dynamics applied to
simulate interfacial chemical processes would be beneficial. Fluency with a variety of
electronic structure codes and the unix operating environments is required. The experimental
part of the project will involve the sulfidation of AgNW networks, and measurement of their
conductivity and transparency, i.e. an experimental validation of the predictive model. The
motivated candidate shall demonstrate interest in practical experiments such as sulfidation
exposure and sample characterization that will be held at CEA. An applicant with a good
experimental research background at ease with the experimental setups will be appreciated.
Excellent written and oral communication skills are essential. Regular scientific publication is
a primary expectation.

The selected candidate will become part of the greater collaborative team of the SERENADE
project, and be based at ISTerre, Grenoble working with Laurent Charlet, in a co-supervision
model with Kevin M. Rosso (PNNL scientist and SERENADE Visiting Professor) and
Caroline Celle (CEA). Other persons the candidate will collaborate with include Carlos Perez
(ICM), Roberta Poloni (SIMAP) and Ben Gilbert (LBNL scientist and SERENADE Visiting
Professor).

The position is a 1.5 years appointment, immediately available, and will remain open until
filled. In addition to the computational resources at ISTerre, the successful candidate will
have access to a host of molecular modeling codes and world-class computing resources at
PNNL including a high-performance massively parallel supercomputer, a complete molecular
graphics and visualization laboratory, and a scientific data archive system.
The candidate must hold a PhD thesis preferably in Chemistry, Physics, Materials
Science, Geochemistry with a good record of publications in relationship with the
targeted field of activities.

The Post Doctorate candidate must be highly dynamic, sociable, feel comfortable to speak and write English, be very autonomous and strongly motivated by a collaborative and collective work. The Post Doctorate candidate must be highly motivated by nanotechnologies. A scientific mind opened to others sciences such as health, environment, human, communication, modeling, computer or information sciences will be welcome. All nationalities are accepted.

Applications must be submitted in English by email:
• a Curriculum Vitae (2 pages max)
• a letter of motivation
• a list of publications (numbered A level)

to the 4 following contact persons :
Laurent Charlet [email protected]
Kevin Rosso : [email protected]
Caroline Celle : [email protected]
Ben Gilbert : [email protected]

Thank you.