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Ab initio prediction of structures and properties of metal-organic frameworks for sensor applications

Project Description

The principle aim of the project is the development of reliable methods for the computational design of metal organic frameworks (MOFs), which are highly versatile microporous materials, with applications in gas storage and separation, catalysis, energy storage and sensor devices. The broad range of applications stems from the modular nature of MOFs which are constructed from metal nodes (individual atoms or clusters) interconnected by organic linkers. The large choice of available nodes and linkers leads to essentially infinite number of topologies and, ultimately, properties. The question is, how do we find the right combinations of metals and linkers to build MOFs for specific applications?

Currently, the most common answer is experimental screening, which is not an optimal solution due to high costs and excess chemical waste. Our aim is to optimise the design of new MOFs by utilising computational methods. In a collaboration with Dr. Andrew Morris (University of Birmingham, UK) we have developed a method (1,2) for ab initio crystal structure prediction of MOFs, demonstrating that crystal structure of MOFs can be predicted solely based on the knowledge of chemical structure of nodes and linkers.
The PhD candidate will support the development of our methodology of MOF structure prediction, with the aim of improving accuracy and efficiency of our calculations and targeting the computational design of MOFs for sensor applications. At the same time, experimental synthesis of MOFs will be conducted to verify the correctness of our theoretical predictions, giving the candidate a solid background in both computational and experimental aspects of MOF development. The work will be conducted in collaboration with Dr. Andrew Morris (University of Birmingham, UK) and Prof. Tomislav Friščić (McGill University, Canada).

The candidate will be exposed to state-of-the-art methods of computational materials modelling and structure prediction as well as a diverse range of experimental synthetic and characterisation techniques. In particular, mechanochemical methods will be used to synthesise MOFs (3,4) alongside solution crystallisation. The candidate will also gain experience in high resolution X-ray diffraction measurements and quantum crystallography, dwelling on the state-of-the art instrumental facilities and expertise of the Crystallochemistry laboratory.

To enquire about the project please email . For further information about Dr. Arhangelskis and his research interests please visit:

We are looking for a motivated PhD candidate who will perform crystal structure prediction calculations of metal-organic frameworks (MOFs) using a recently developed algorithm, as well as perform synthesis and characterisation of MOF materials for experimental validation of theoretical predictions.

Required qualifications:
• MSc degree in chemistry, materials science or related fields
• Experience with quantum chemical calculations
• Experience with crystallisation techniques
• Ability to measure and process X-ray diffraction data
• Good command of spoken and written English

Skills that would be advantageous, but are not required:
• Experience with periodic DFT calculations
• Knowledge of programming languages, particularly Python
• Experience with various solid-state characterisation techniques, e. g. solid-state NMR, UV/Vis and fluorescence measurements, thermal analysis.

To apply please email the following documents to with a subject “PhD application":

• Cover letter highlighting previous research experience and explaining the suitability of the candidate for the advertised position.
• Curriculum vitae including a list of publications (if available).
• Two reference letters should be sent to directly by the referees.

Selected candidates will be informed about the date of the interview by e-mail no later than 10/10/2019. If necessary, interviews may be conducted remotely.

Funding Notes

We offer a temporary contract with the University of Warsaw from 4/11/2019 to 30/11/2022. The successful candidate will receive a non-taxed monthly stipend of 4500 PLN (1050 EUR) for the whole duration of the project (36 months).


(1) Darby, J. P.; Arhangelskis, M.; Katsenis, A. D.; Marrett, J. M.; Friščić, T.; Morris, A. J. Ab Initio Prediction of Metal-Organic Framework Structures. ChemRxiv 2019.
(2) Arhangelskis, M.; Katsenis, A. D.; Morris, A. J.; Friščić, T. Computational Evaluation of Metal Pentazolate Frameworks: Inorganic Analogues of Azolate Metal–Organic Frameworks. Chem. Sci. 2018, 9, 3367–3375.
(3) Akimbekov, Z.; Katsenis, A. D.; Nagabhushana, G. P.; Ayoub, G.; Arhangelskis, M.; Morris, A. J.; Friščić, T.; Navrotsky, A. Experimental and Theoretical Evaluation of the Stability of True MOF Polymorphs Explains Their Mechanochemical Interconversions. J. Am. Chem. Soc. 2017, 139, 7952–7957.
(4) Arhangelskis, M.; Katsenis, A. D.; Novendra, N.; Akimbekov, Z.; Gandrath, D.; Marrett, J. M.; Ayoub, G.; Morris, A. J.; Farha, O. K.; Friščić, T.; et al. Theoretical Prediction and Experimental Evaluation of Topological Landscape and Thermodynamic Stability of a Fluorinated Zeolitic Imidazolate Framework. Chem. Mater. 2019, 31, 3777–3783.

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