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Up Directory CCL 19.07.05 Two PhD positions, Quantum Chemistry Group, Tarragona, Spain
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Date: Fri Jul 5 04:08:29 2019
Subject: 19.07.05 Two PhD positions, Quantum Chemistry Group, Tarragona, Spain
The Quantum Chemistry Group (QCG) of the Universitat Rovira i Virgili
(URV) has a long research tradition that goes back to the end of the
1970s. Ever since, the primary goal of the QGC has been to contribute to
the understanding of the electronic structure and the derived properties
of large and complex systems. The present research lines involve the
analysis and modeling of homogeneous and heterogeneous catalytic
reaction mechanisms; the study of photochemical reactions; the
interpretation of spectroscopic, red-ox and magnetic properties of
molecules, nanoclusters and solids. The QCG is now accepting
applications of graduate students to join one of the two following
projects: 1) Computational Study of Low-Valent Actinides Interacting
with Carbon Nanoforms led by Dr. Antonio Rodriguez-Fortea. 2)
Electron and energy transfer in organic solar cell materials: Method
development in GronOR, a massively parallel code for nonorthogonal
configuration interaction led by Dr. Coen De Graaf.

Project #1:Computational Study of Low-Valent Actinides Interacting with Carbon
Nanoforms, supervised by Dr. Antonio Rodriguez-Fortea.
Ourvgroup has so far significantly contributed to the understanding of the
electronic structure and reactivity of endohedral metallofullerenes
(EMFs, carbon cages that encapsulate metal atoms or clusters) [Angew.
Chem. Int. Ed. 2005, 44, 7230; Nature Chem. 2010, 2, 955]. EMFs that
contain actinides have been synthesized and characterized very recently,
as for example, the thorium-containing metallofullerene Th.at.C82, in the
group of Ning Chen in Soochow (China), which shows very interesting
luminescence properties. Echegoyen at UTEP (USA) and Chen have detected
in mass spectrometry experiments new cages encapsulating U atoms, as
U.at.C2n (2n = 74, 76, 80-88), U2.at.C2n (2n=78,80) or clusters U2C.at.C72,
U2.at.NC72, U2O.at.C72, U2O.at.C74, U2N.at.C78. Our group has already
analyzed some of these systems and seen that the interaction between
the actinide and the fullerene cage is more covalent than for lanthanides
[JACS 2018,140, 18039]. Following the collaboration with the groups of
Chen and Echegoyen, in the present project we plan to analyze the
uranoclusterfullerenes observed so far by these groups and those
actinidofullerenes eventually to come focusing on the actinide-fullerene
interaction and the actinide- actinide bond in An2.at.C2n. Recent work in
our group has shown that the U dimer can be formed with a rather strong
U-U bond inside a fullerene or on a 2D graphene sheet [article submitted
for publication]. These carbon nanoforms are able to stabilize uranium
ions with low oxidation states (3+ or 2+) that can share their electrons
to form dimers with strong triple or quadruple bonds. It is our goal in
this project to go beyond uranium and study the bond in other actinide
dimers as for example Th2, Pa2, Np2, etc. when supported on graphene. We
will also plan to dope the graphene layer with boron and evaluate the
increase in the interaction energy of the actinides with graphene so
that these B-doped layers could be potentially used as extracting agents
of uranium and plutonium from spent fuel in nuclear power plants. In
collaboration with the experimental groups in UTEP and Soochow,
functionalization of these carbon nanoforms with external groups (donor
or acceptors) will be also considered, to analyze the intramolecular
charge transfer processes.

Project #2: Electron and energy transfer in organic solar cell
materials: Method development in GronOR, a massively parallel code for
nonorthogonal configuration interaction, supervised by Dr. Coen de
Graaf.
Traditional silicon-based solar cells have become quite efficient
both in production costs and conversion, but organic photovoltaics have
several potential advantages such as lower production costs,
portability, flexibility and their light weight. Although efficiency is
steadily increasing, the solar cells based on organic materials still
need further development to become serious additions to the silicon
based cells. Inter- and intramolecular transfer of energy and electrons
play a key role in these materials. These concepts, rather elusive from
the experimental point of view, can be studied in great detail with
theoretical approaches. Many theoretical studies rely on simple
phenomenological models or TD-DFT approaches, ignoring essential factors
such as orbital relaxation or electron correlation. The nonorthogonal
configuration interaction (NOCI) implemented in GronOR as open-source
code offers a thorough and reliable way to evaluate energy and electron
transfer without loosing the beauty of the intuitive interpretation of
the results inherent to the phenomenological models. The NOCI approach
starts with the generation of a set of monomer many-electron wave
functions that include full orbital relaxation, static and dynamic
electron correlation, and environmental effects. These monomer wave
functions are then used to construct spin- adapted diabatic states of
the whole system, followed by a NOCI between these many- electron basis
functions to calculate the energies and wave functions of the relevant
electronic states, together with the electronic coupling between the
diabatic states. In this way the final wave function expansion remains
short, facilitating the interpretation of the physics of the system.
GronOR is a joint initiative of the University of Groningen
(Netherlands), the Universitat Rovira i Virgili (Tarragona, Spain) and
the US National Laboratory at Oak Ridge, Tennessee. It is massively
parallelised and runs very efficiently on CPU/GPU machines, but the code
needs to be further optimised and additional features have to be
implemented to unleash the full power of the NOCI. In addition to the
implementation of a properties section, Cholesky decomposition of the
integrals, gradients and non- adiabatic couplings are some of the items
on the to-do list. Combining code development with applications of the
method in the field of organic solar energy has the potential to make
important contributions to the development of efficient and clean
alternatives to traditional fuel sources.
The applicant should have (by the incorporation date) a master degree in
fields related to chemistry, physics, material sciences or chemical
engineering. High English level (written and oral) is mandatory, and the
ability to work well, both individually and as team member, is also
required. Practical experience in the use of high-performance computers,
Linux environments, quantum chemistry codes (electronic structure
calculations, molecular dynamics, solid state) will be positively
valued. For project #2, some experience with method development or
coding is highly valued. Note that the second grant implies some
teaching duties in the bachelor degree in Chemistry of the Universitat
Rovira i Virgili. Teaching can be done in English, Spanish or Catalan.
Candidates should contact Antonio Rodriguez-Fortea
(antonio.rodriguezf.at.urv.cat) for project #1, Coen de Graaf
(coen.degraaf.at.urv.cat) for project #2, or Josep Maria Poblet
(josepmaria.poblet.at.urv.cat) for both.
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