Open positions

Postdoc position in computational design of halogen-bonded materials

Position of a postdoctoral researcher in the project "Theoretical design and prediction of phosphorescent emissive materials based on halogen bonding interactions and experimental verification of their properties" financed by National Science Centre (NCN) is open for applications. The successful candidate will be supervised by Dr. Mihails Arhangelskis, becoming a member of a newly established team for computational materials design.

In the Arhangelskis group we develop methods for the computational design of crystalline materials with the aim of improving the speed and reducing the costs of materials development, while also improving our understanding of structure-property relationships. We combine state of the art periodic DFT calculations with crystal structure prediction (CSP) methods to achieve these tasks for a variety of organic and metal-organic materials.

The current project is aimed at developing accurate computational methods for the design of halogen-bonded molecular materials. Halogen bonding, as an attractive supramolecular interaction between an electrophilic region (σ-hole) of a halogen atom donor and a nucleophilic atom or functional group of the acceptor molecule is an emerging tool in the supramolecular synthesis of multicomponent crystals utilizing heavy elements. An exciting effect of the presence of heavy halogen atoms in the crystal structures of halogen-bonded cocrystals is their ability to induce phosphorescent emission in the chromophore molecules which would otherwise display fluorescence.

Our aim is to introduce computational design of functional materials utilizing XB interactions. This will not only dramatically improve the design efficiency, but also take our understanding of structure-property relationships controlling the behavior of halogen-bonded crystalline solids to a new level. The project will combine advanced computational modelling (periodic and molecular DFT calculations) with experimental crystallographic studies, solid-state mechanochemical synthesis and optical characterization.

The successful candidate will work in a multidisciplinary team, they will be given an opportunity to lead their independent research, gain mentoring experience, promote their work through publications and conference presentations. They will also be expected to assist the PI in applying for computer time and other resources. The position is offered for 36 months and is funded by National Science Center (NCN) OPUS grant 2020/37/B/ST5/02638.

The research activities will proceed in close collaboration with our international colleagues: Dr. Andrew Morris (University of Birmingham), Prof. Tomislav Friščić (McGill University) and Dr. Dominik Cinčić (University of Zagreb).

Qualifications

PhD in Chemistry or related field obtained within the last 7 years (extensions due to parental leave are available).
Experience with periodic DFT calculations. Experience in other simulation techniques, e. g. Molecular dynamics or Monte Carlo simulations would be advantageous.
Programming experience, particularly in Python.
Good command of spoken and written English.

Additional skills which would be advantageous:
Experience in solution crystallization and solid-state mechanochemical synthesis.
Experience with single crystal and powder X-ray diffraction.
Experience with other solid-state characterization techniques, e. g. solid-state NMR, UV/Vis and fluorescence measurements, thermal analysis.

Employment conditions

Temporary contract 36 month contract with the University of Warsaw (umowa o pracę) The successful candidate will receive a salary of 10 000 PLN/month (brutto)

Application procedure

To apply please provide the following documents:

Cover letter highlighting previous research experience and explaining the suitability of the candidate for the advertised position.
CV
Scan of the PhD certificate.
Two reference letters sent directly by the Referees.
Signed consent for the processing of personal data by the University of Warsaw (download).

Please email all the documents no later than 6/11/2021 to m.arhangelskis@uw.edu.pl with a subject “Postdoc application”. Applications submitted after the deadline will not be considered. Selected candidates will be informed about the date of the interview by e-mail no later than 15/11/2021. Interviews will be conducted remotely.

References

1. Arhangelskis, M.; Jochym, D. B.; Bernasconi, L.; Friščić, T.; Morris, A. J.; Jones, W. Time-Dependent Density-Functional Theory for Modeling Solid-State Fluorescence Emission of Organic Multicomponent Crystals. J. Phys. Chem. A 2018, 122, 7514–7521. DOI:10.1021/acs.jpca.8b03481

2. Lisac, K.; Topić, F.; Arhangelskis, M.; Cepić, S.; Julien, P. A.; Nickels, C. W.; Morris, A. J.; Friščić, T.; Cinčić, D. Halogen-Bonded Cocrystallization with Phosphorus, Arsenic and Antimony Acceptors. Nat. Commun. 2019, 10, 61. DOI: 10.1038/s41467-018-07957-6

3. Topić, F.; Lisac, K., Arhangelskis, M.; Rissanen, K.; Cinčić, D.; Friščić, T. Cocrystal trimorphism as a consequence of the orthogonality of halogen- and hydrogen-bonds synthons. Chem. Commun. 2019, 55, 14066-14069. DOI: 10.1039/C9CC06735C

4. Arhangelskis, M.; Topić, F.; Hindle, P.; Tran, R.; Morris, A. J.; Cinčić, D.; Friščić, T. Mechanochemical reactions of cocrystals: comparing theory with experiment in the making and breaking of halogen bonds in the solid state. Chem. Commun. 2020, 56, 8293-8296. DOI: 10.1039/D0CC02935A