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Date: Tue Jun 11 08:49:20 2019
Subject: 19.06.11 PhD and PostDoc positions in theoretical cooperative catalysis available at IPC PAS Warsaw, Poland
PhD scholarship (42 months) and full-time PostDoc positions (44 months) are available at the Institute of Physical Chemistry PAS in Warsaw, Poland,
within National Science Center (NSC) Sonata Bis 8 Project entitled CoopCat: developing theoretical tools and concepts 
to understand cooperative effects in catalysis (leader dr hab. Adam Kubas).

In the CoopCat group we aim to provide theoretical tools and concepts to be used in the growing field of cooperative catalysis 
that due to its borderline character require a unique holistic approach. 
The use of high-level quantum chemical methods will enable us to provide quantitative data of controllable accuracy 
that will allow to in silco design of efficient catalysts. 

Within the project time frame, PhD student will focus on the development of a new embedding scheme to represent metallic surfaces 
to unlock the possibility to broadly use highly accurate methods in surface chemistry. Particularly we aim to extend the scope 
of applications of the embedding technique developed recently for oxides 
(A. Kubas et al. J. Phys. Chem. Lett. 2016, 7, 4207 and A. Kubas et al. J. Chem. Theory Comput. 2018, 14, 4320) 
that allows not only to reach the so-called chemical accuracy in reaction energies (error of <1 kcal/mol) 
but also allows to predict spectroscopic response of the solids and adsorbed molecules (UV-VIS, IR, rRaman).

Post-doctoral researcher will examine various cooperative reaction mechanisms with a particular emphasis on the dialkylzinc chemistry 
and peptide-based water-oxidation copper catalyst. Here there is a high need to go beyond common density functional theory and employ
wave-function based approaches to be able to compute kinetic parameters that can be subsequently compared with experimental outcomes.
Our recent works in this field include a Nature Chemistry or Angewandte Chemie Int. Ed. papers. See e.g.:
(a) A. Kubas et al. Nat. Chem. 2017, 9, 88
(b) A. Kubas et al. Angew. Chem. Int. Ed. 2014, 53, 4081
(c) J. Szlachetko et al. Mater. Horiz. 2018, 5, 905

Successful candidates will carry on state-of-the-art quantum chemical calculations for selected catalytic cycles 
and compare the outcomes with experimental results provided by collaborating experimental groups based in Germany, Hungary and Poland.
He/She will have the possibility to broaden his/her knowledge and gain hands-on experience at the border between theory and experiment. 
Funds are allocated to cover participation in international conferences and for short visits in collaborating laboratories.

PhD scholarship details, requirements and application procedure:

PostDoc position details, requirements and application procedure:

In case you have questions please contact dr hab. Adam Kubas directly at . 
Informal enquiries even after the application deadlines are always welcome!

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