PhD scholarship (3500 PLN/month) will be available starting mid. 2020 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). The opening is planned in first months of 2020. You can send an informal enquiry at any time to Adam Kubas directly at email@example.com.
There is also a possibility for a master student to join our team (1200 PLN/month fellowship). If you are interested please write Adam Kubas directly.
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 (J. Phys. Chem. Lett. 2016, 7, 4207 and 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).
Master student will gain practical knowledge about quantum chemical methods and its application in catalysis (homogeneous or heterogeneous).
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. They will have the possibility to broaden their 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.
In case you have questions please contact Adam Kubas directly at firstname.lastname@example.org.
Informal enquiries even after the application deadlines are always welcome!