PhD studentship in the design of functional halogen-bonded materials

Updated: about 2 months ago
Job Type: FullTime
Deadline: 10 May 2021

Position of a PhD student 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.

Project description

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 driving 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, and will gain state of the art training in experimental synthesis and characterization of halogen-bonded materials, collection and interpretation of X-ray diffraction data including high resolution experimental charge density analysis. In terms of theoretical calculations, the candidate will learn about periodic DFT modelling of crystalline materials for predicting their thermodynamic stability, calculating intermolecular interaction energies, as well as modelling optical and luminescent properties. The wide range of techniques covered in this project provides an excellent preparation for future career in crystal engineering and materials design, either in academia or in industry.

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).

To enquire about the project please email . For further information about the Arhangelskis group please visit the group website


(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. A2018, 122, 7514–7521.

(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.

(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.

(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.

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