2 September 2021
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!
14-22 August 2021
Mihails and Catherine gave their talks at the 25th IUCr Congress in Prague. Firast live conference for our group since early 2020!
12 April 2021
20 November 2020
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.
12 August 2020
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!
10 June 2020
Mechaonchemical transformations of halogen-bonded cocrystals can be predicted with periodic DFT! Our new publication in Chemical Communications.
2 June 2020
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.
15 January 2020
Yizhi Xu has joined the group as a PhD student! She will be working on MOF crystal structure prediction. Welcome!
22 November 2019
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!
29 October 2019
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.
14 October 2019
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.
1 October 2019
9 June 2019
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).
3 June 2019
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
19 May 2019
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!
29 April 2019
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.
5 April 2019
New paper in Science Advances. reports on hypergolic MOFs as a new type of rocket fuel! Introduction of electron-rich substituents into ZIFs triggers their reactivity towards oxidation. Periodic DFT calculations explain the thermodynamic efficiency of the new materials with varying metal types and ligand substituents.
28 February 2019
Development of pharmaceutical crystal forms which are stable under atmospheric humidity is a major challenge for the pharmaceutical industry. In this new CrystEnComm paper with Dr. Ranjit Thakuria we explore the stability of two polymorphs of caffeine:glutaric acid cocrystals towards hydration under controlled humidity conditions.
4 January 2019
In our new Nature Communications paper we report the formation of cocrystals based on unprecedented halogen bonds to heavy pnictogen atoms (I...P, I...As and I...Sb). Thermodynamic stability of the cocrystal and halogen bond interaction energies are investigated using DFT calculations.
22 November 2018
Mihails presented his work on MOF structure and property prediction at Tallinn University of Technology.
30 August 2018
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.