News

Congratulations, Yizhi, for receiving the Ludo Frevel Crystallography Scholarship by ICDD for the work on crystal strucutre prediction of MOFs!

Bramantya has joined the group as a new PhD student, who will be working on the computational design of magnetic MOFs. Welcome!

Mihails and Yizhi presented the latest results in MOF CSP at the EUROMOF meeting in Granada, Spain.

Mihails and Yizhi took part in the 26th IUCr Congress in Melbourne, Australia, presenting two talks on MOF structure prediction at the symposium dedicated to CSP.

The whole group took part in the Solid State Science and Research (SCIRES) meeting in Zagreb, Croatia. And yet another poster prize for Lavanya!

Yizhi's work on Hirshfeld refinement of MOFs on the cover of Chemical Communications, congratulations!

Lavanya got a poster prize at the British Crystallographic Association (BCA) Spring Meeting, congratulations!

We have received a PRELUDIUM BIS grant from NCN! This will support a 4-year PhD studentship in a project dedicated to computational design of magnetic MOFs. Details of the PhD position will follow shortly.

Our publication on the computational prediction of mechanochemical interconversions of halogen-bonded cocrystals has been highlighted on the back cover of Chemical Science!

In our new publication we predict mechanochemical interconversion reactions of halogen-bonded cocrystals using a combination of periodic DFT calculations and dissolution calorimetry measurements. Congratulations to Lavanya!

Dr. Sibanda Dash has joined our group as a postdoctoral fellow. Sibananda will be working on computational modelling of halogen-bonded materials. Welcome!

We have used crystal structure prediction to design new copper(II)-based hypergolic metal-organic frameworks. Congratulations to Yizhi and Joseph Marrett (Tomislav Friščić group) for the publication in JACS!

The group has attended the Pan African Conference on Crystallography (PCCr3) in Nairobi, Kenya. Mihails has given a conference talk, while Yizhi and Lavanya presented posters. Lavanya received a poster prize!

Lavanya has a received a poster prize for presenting her work on mechanochemical interconversions of halogen-bonded cocrystals at ISXB 5 symposium in Chiba, Japan. Congratulations!

Conference time! Mihails gave two conference talks on crystal structure prediction of MOFs at GRC Crystal Engineering and WATOC meetings. Later, Yizhi and Mihails gave talks in the Crystal Structure Prediction symposium, as part of the ACS fall meeting.

Lavanya Kumar has joined our group as a new PhD student, who will be working on the synthesis and characterization of halogen-bonded materials. Welcome!

Dr. Ivana Brekalo has joined our group on a 6-month visit thanks to the support by NAWA Ulam programme. Ivana will be using computational simulations to understand polymorph control during mechanochemical MOF synthesis. Welcome!

Mihails and Catherine gave their talks at the 25th IUCr Congress in Prague. Firast live conference for our group since early 2020!

We are looking for a PhD student to work on the design of halogen-bonded materials, as part of the new project financed by NCN. For details please check Open positions. Update: now closed.

New OPUS 19 grant awarded by NCN! In this new project we will explore the accuracy of periodic DFT methods for modelling halogen bonding in solid state, develop force field parameters for CSP, and ultimately perform computational design of halogen-bonded phosphorescent materials. We will be looking for postdoc and a PhD student to join the project, official announcements and application instructions will follow.

The polymorphic outcome of mechanochemical synthesis can be determined by the type of milling assembly, i. e. material of the milling balls and jar, as well as the number of milling balls. Read about it in this new Chemical Science paper led by Dr. Luzia Germann!

Mechaonchemical transformations of halogen-bonded cocrystals can be predicted with periodic DFT! Our new publication in Chemical Communications.

Our paper reporting the 1st ab initio crystal structure prediction of MOFs is now published in Chemistry of Materials! We also showcase Wyckoff Alignment of Molecules (WAM), a method developed by James Darby, that relates molecular point group symmetry with the space group symmetry of the resulting crystal structures.

Yizhi Xu has joined the group as a PhD student! She will be working on MOF crystal structure prediction. Welcome!

Disappearing polymorphs in MOFs! A paper in collaboration with Prof. Timothy Hanusa (Vanderbilt University) on mercury-based zeolitic imidazolate frameworks has been published in Chemistry - A European Journal. A new polymorph of Hg(II) imidazolate was synthesized mechanochemically. Curiosly, the new form, whilst being a 2D framework, shows higher stability over a previously reported diamondoid 3D polymorph. The higher stability of the 2D structure is explained by an agostic C-H^...Hg interaction, which has been confirmed by periodic DFT calculations and Bader analysis of calculated electron density.

Update: this work has been showcased in a cover feature!

New paper on halogen bonding just got accepted in Chemical Communications! In a collaboration with Professor Kaari Rissanen (University of Jyväskylä, Finland) and Dr. Dominik Cinčić (University of Zagreb, Croatia) we report a trimorphic cocrystal system, where polymorphism is achieved through a competition between hydrogen- and halogen bonding interactions. The stability of cocrystal polymorphs is examined using thermal measurements and periodic DFT calculations.

New paper in Angewandte Chemie International Edition with Dr. Hatem Titi, where we report a new type of hypergolic materials based on an imidazole-substituted decaborane cluster. We demonstrate how combustion properties of the parent compound can be enhanced through supramolecular cocrystallization.

Ab initio crystal structure prediction (CSP) of metal-organic frameworks is finally possible! In a great collaboration with Dr. Andrew J. Morris and James P. Darby we have developed a method for MOF CSP and tested it on a diverse range of MOF classes. Check our preprint on ChemRxiv! Last week I presented this work at two conferences: CEMWOQ-6 (Concordia University, Montreal) and CCCE-2019 (Quebec City).

New paper in Chemistry of Materials with Dr. Hatem Titi on the calorimetric measurements of MOF combustion. Our results prove that the energy content of various popular MOFs is on par with conventional energetic materials. The energetic properties of MOFs can be modified and fine-tuned through control of framework topology or isostructural ligand replacement

I have received a SONATA 14 grant from the National Science Centre of Poland! In September I am going to join the Department of Chemistry, University of Warsaw, as a member of the Woźniak group. With the new grant I will continue research on MOF structure prediction and develop computational techniques for the design of MOF-based fluorescent sensors. PhD studentship will be announced shortly, stay tuned!

Our new paper in Chemistry of Materials on a combined use of experimental calorimetric measurements and periodic DFT calculations to explore the topological landscape of a ZIF with a fluorinated ligand. DFT correctly predicts the formation of one porous and one non-porous topology and explains the thermodynamic stabilisation due to substituent disorder.

Mihails presented his work on MOF structure and property prediction at Tallinn University of Technology.

Cocrystallization of organic chromophores is an elegant way to design next generation organic materials for optoelectronic devices. In this J. Phys. Chem. A. paper I utilised the CASTEP implementation of periodic time-dependent density functional theory (TD-DFT) to predict fluorescence spectra and explain the effect of supramolecular interactions on the emission properties of several fluorescent cocrystals.