Presentations by group members

Invited talks

13. Mihails Arhangelskis. Investigation of cocrystal reaction thermodynamics by periodic DFT calculations and calorimetric measurements. 11 September 2024, From Molecules to Materials: 1st Workshop on Benchmarking Solid State Properties, COST Action BEST-CSP. Warsaw, Poland.

12. Mihails Arhangelskis. Hirshfeld atom refinement of metal-organic framework crystal structures. 29 August 2024, 34th European Crystallographic Meeting, Padova, Italy.

11. Mihails Arhangelskis. Computational prediction of solid-state reactivity of molecular crystalline materials. 17 June 2024, 3rd International Conference on noncovalent interactions, Belgrade, Serbia.

10. Mihails Arhangelskis. Prediction of crystal structures and solid-state reactivity of metal-organic and organic crystalline materials. 6 April 2023, 39th Spring Meeting of the British Crystallographic Association, Sheffield, UK.

9. Mihails Arhangelskis. Ab initio crystal structure prediction of metal-organic frameworks. ACS Fall meeting, Chicago IL, USA. 21 August 2022.

8. Mihails Arhangelskis. Ab initio crystal structure prediction of metal-organic frameworks. WATOC Congress, Vancouver BC, Canada. 7th July 2022.

7. Mihails Arhangelskis. Ab Initio Crystal Structure and Reactivity Prediction of Metal-Organic Framework Materials. GRC Crystal Engineering, Newry, ME, USA. 21 June 2022.

6. Mihails Arhangelskis. Understanding metal-organic frameworks: what can we learn from computational chemistry? Tezpur University, Tezpur, Assam, India. 17 February 2020.

5. Mihails Arhangelskis. Towards Computational Design Of Metal-Organic Frameworks. International Conference on Emerging Trends in Chemical Sciences, Gauhati University, Guwahati, Assam, India. 14 February 2020.

4. Mihails Arhangelskis. Periodic DFT calculations and metal-organic frameworks. Max Planck Institute for Solid State Research, Stuttgart, Germany. 3 October 2018.

3. Mihails Arhangelskis. Computational design of organic and metal-organic materials – prediction of structures and properties. Department of Chemical Engineering, University of Leeds, UK. 2 October 2017.

2. Mihails Arhangelskis. Rationalisation of the colour properties of fluorescein in the solid state: a combined computational and experimental study. Department of Chemistry, University of Warsaw, Poland. 15 December 2015.

1. Mihails Arhangelskis. In silico Design of Multi-Component Organic Luminescent Materials. Department of Chemistry, University of Warsaw, Poland. 17 November 2015.

Conference talks

27. Mihails Arhangelskis. Computational prediction of mechanochemical reactivity of halogen-bonded materials. 25 September 2024, 6th International Symposium on Halogen Bonding, Dubrovnik, Croatia.

26. Sibananda G. Dash.. Optimization of intermolecular force-field parameters for crystal structure prediction of halogen-bonded materials. 25 September 2024, 6th International Symposium on Halogen Bonding, Dubrovnik, Croatia.

25. Lavanya Kumar. Electronic structure and stability of halogen bonds with heavy pnictogen acceptors: insights from experimental charge density studies and periodic DFT calculations, 25 September 2024, 6th International Symposium on Halogen Bonding, Dubrovnik, Croatia.

24. Mihails Arhangelskis. Computational Crystal Structure Prediction of Metal-Organic Frameworks. 4 September 2024, 17th International Seminar on Inclusion Compounds and Porous Materials, Poznań, Poland.

23. Yizhi Xu. Ab initio crystal structure prediction of metal-organic frameworks with machine-learned potentials. 5 September 2024, 17th International Seminar on Inclusion Compounds and Porous Materials, Poznań, Poland.

22. Yizhi Xu. Machine learning driven ab initio crystal structure prediction of metal-organic frameworks 23 June 2024, GRS Crystal Engineering, Newry, ME, USA.

21. Sibananda G. Dash.. Systematic Evaluation of Periodic DFT Methods for Studying the Halogen Bonded Cocrystals. 17 June 2024, 3rd International Conference on noncovalent interactions, Belgrade, Serbia.

20. Mihails Arhangelskis. Hirshfeld atom refinement for metal-organic frameworks: accurate assignment of hydrogen atom positions and detailed analysis of guest disorder. 14 June 2024, Croatian-Slovenian crystallographic meeting, Veli Lošinj, Croatia.

19. Yizhi Xu. High throughput ab initio crystal structure prediction of metal-organic frameworks with machine learning. 14 June 2024, Croatian-Slovenian crystallographic meeting, Veli Lošinj, Croatia.

18. Mihails Arhangelskis. Design of functional metal-organic frameworks through crystal structure prediction. 12 April 2024, MOFSIM workshop, Montpelier, France.

17. Mihails Arhangelskis. Computational design of metal-organic frameworks through crystal structure prediction. 25 September 2023, EuroMOF, Granada, Spain.

16. Yizhi Xu.. Design of metal-organic frameworks via high throughput ab initio crystal structure prediction method with machine learning. 25 September 2023, EuroMOF, Granada, Spain.

15. Mihails Arhangelskis. Ab initio design and crystal structure prediction of metal-organic frameworks. 24 August 2023, 26th IUCr Congress, Melbourne, Australia.

14. Mihails Arhangelskis.Ab initio prediction of structures, functional properties and solid-state reactivity of crystalline materials. 29 June 2023, Solid State Science and Research, Zagreb, Croatia.

13. Mihails Arhangelskis.Computational design of organic and metal-organic crystalline materials. 18 January 2023, 3rd Pan African Conference on Crystallography, Nairobi, Kenya.

12. Lavanya Kumar. Inspiring mechanochemical interconversions of halogen-bonded cocrystals by periodic DFT calculations. 28th Croatian-Slovenian Crystallographic Meeting, Poreč, Croatia. 8 September 2022.

11. Yizhi Xu. Experimentally-validated ab initio crystal structure prediction of novel metal-organic framework materials. 28th Croatian-Slovenian Crystallographic Meeting, Poreč, Croatia. 8 September 2022.

10. Yizhi Xu. Crystal Structure Prediction (CSP)and Mechanochemical Synthesis of Hexafluorosilicate (SIFSIX) Frameworks. 25th IUCr Congress, Prague, Czech Republic. 1 August 2021.

9. Mihails Arhangelskis. Computational design and prediction of solid-state properties of metal-organic frameworks. 25th IUCr Congress, Prague, Czech Republic. 1 August 2021.

8. Mihails Arhangelskis. Ab initio crystal structure prediction of metal-organic frameworks. Joint Polish-German Crystallographic Meeting. Wroclaw, Poland. 25 February 2020.

7. Mihails Arhangelskis. Ab initio crystal structure prediction of metal-organic frameworks. 102nd Canadian Chemistry Conference and Exhibition (CCCE). Quebec City, Canada. 4 June 2019.

6. Mihails Arhangelskis. Periodic DFT calculations for predicting structures, properties and reactivity of metal-organic materials. ACS Fall meeting, Boston, USA. 23 August 2018.

5. Mihails Arhangelskis. Towards prediction of structure, topology and stability of metal-organic frameworks. CEMWOQ 5, Montreal, Canada. 18 July 2018.

4. Mihails Arhangelskis. Theoretical evaluation of thermodynamic stability of ZIF topologies using periodic DFT calculations. 100th CSC, Toronto, Canada. 30 June 2017.

3. Mihails Arhangelskis. Combined use of solid-state NMR spectroscopy and theoretical modelling as a method of structure determination. ACA annual meeting, New Orleans, LA, USA. 28 June 2017.

2. Mihails Arhangelskis. Colour properties of fluorescein: an interplay of tautomerism and crystal packing. ICCOSS XXII, Niigata, Japan. 16 July 2015.

1. Mihails Arhangelskis. In Silico Design of Multi-Component Organic Luminescent Materials. GRS Crystal Engineering, Waterville Valley, NH, USA. 30 May 2014.

Conference posters

26. Bramantya. Computational design of magnetic metal-organic frameworks (MOFs). 5 September 2024, 17th International Seminar on Inclusion Compounds and Porous Materials, Poznań, Poland.

25. Sibananda G. Dash. Parameterization of an intermolecular forcefield for halogen bonded molecular crystals. 26-30 August 2024, 34th European Crystallographic Meeting, Padova, Italy.

24. Lavanya Kumar. Understanding the Electronic structure of halogen bonding with heavy pnictogen acceptor atoms: Insights from charge density and DFT analysis. 26-30 August 2024, 34th European Crystallographic Meeting, Padova, Italy.

23. Yizhi Xu. Mechanochemical synthesis and structural characterization of hexafluorosilicate-containing metal-organic frameworks. 26-30 August 2024, 34th European Crystallographic Meeting, Padova, Italy.

22. Mihails Arhangelskis. Investigating the roles of solvent inside metal-organic frameworks by molecular dynamic simulations. 26-27 June 2024, GRC Crystal Engineering, Newry, ME, USA.

21. Yizhi Xu. Machine learning driven ab initio crystal structure prediction of metal-organic frameworks. 26-27 June 2024, GRC Crystal Engineering, Newry, ME, USA.

20. Lavanya Kumar. Exploring halogen-bonded cocrystals: Insights from DFT predictions and experimental results. 17 June 2024, 3rd International Conference on noncovalent interactions, Belgrade, Serbia.

19. Yizhi Xu. Crystal structure prediction of metal-organic frameworks: a machine learning assisted ab initio approach. 12 April 2024, MOFSIM workshop, Montpelier, France.

18. Yizhi Xu. Experimentally-validated ab initio crystal structure prediction of novel metal-organic framework materials. 24 August 2023, 26th IUCr Congress, Melbourne, Australia.

17. Yizhi Xu. Machine learning aided ab initio crystal structure prediction of metal-organic frameworks. 29 June 2023, Solid State Science and Research, Zagreb, Croatia.

16. Lavanya Kumar. Elucidating interaction energies in the formation of three component cocrystal by periodic DFT. 29 June 2023, Solid State Science and Research, Zagreb, Croatia. Received a poster prize.

15. Sibananda G. Dash. Optimization of Periodic DFT Methods for the Simulation of Halogen Bonded Cocrystals. 29 June 2023, Solid State Science and Research, Zagreb, Croatia.

14. Lavanya Kumar. Correlating experimental and calculated charge density of halogen-bonded materials involving heavy pnictogen atoms. 6 April 2023, 39th Spring Meeting of the British Crystallographic Association, Sheffield, UK. Received a poster prize.

13. Yizhi Xu. Ab initio crystal structure prediction of hypergolic metal-organic frameworks with experimental validation. 6 April 2023, 39th Spring Meeting of the British Crystallographic Association, Sheffield, UK.

12. Yizhi Xu. Experimentally-validated ab initio crystal structure prediction of novel metal-organic framework materials. Pan African Conference on Crystallography, Nairobi ,Kenya, 18 January 2023.

11. Lavanya Kumar. Experimental and computational charge density analysis of halogen-bonded cocrystals involving heavy pnictogen acceptor atoms, Nairobi ,Kenya, 18 January 2023. Received a poster prize.

10. Lavanya Kumar. Inspiring Mechanochemical interconversions of halogen-bonded cocrystals by periodic DFT calculations. 5th International symposium on halogen bonding, Chiba, Japan. 8 November 2022. Received a poster prize.

9. Lavanya Kumar. Mechanochemical interconversion reactions of halogen-bonded cocrystals inspired by theoretical calculations. Mechanochemistry: Fundamentals, applications and future Faraday Discussion, Cambridge, UK. 12 September 2022.

8. Yizhi Xu. Mechenochemical synthesis of hexafluorosilicate(SIFSIX)-containing metal-organic framworks (MOFs). Mechanochemistry: Fundamentals, applications and future Faraday Discussion, Cambridge, UK. 12 September 2022.

7. Mihails Arhangelskis. Ab initio crystal structure prediction of metal-organic frameworks 102nd CEMWOQ-6, Montreal, Canada. 31 May 2019.

6. Mihails Arhangelskis. Structure prediction, topological analysis and assessment of energetic properties of nitrogen-rich metal azolate frameworks. Methods and applications of crystal structure prediction Faraday Discussion, Cambridge, UK. 11 July 2018.

5. Mihails Arhangelskis. Towards prediction of structure, topology and stability of metal-organic frameworks. GRC Crystal Engineering, Newry, ME, USA. 24 June 2018.

4. Mihails Arhangelskis. Multi-Component Solid Solutions Composed of Theophylline and Structural Isomers of Fluorobenzoic Acids. ICCOSS XXIII, Stellenbosch, South Africa. 5 April 2017.

3. Mihails Arhangelskis. Colour Properties of fluorescein: an interplay of tautomerism and crystal packing. GRC Crystal Engineering, Waterville Valley, NH, USA. 2 June 2014.

2. Mihails Arhangelskis. Computational Design of Organic Luminescent Materials. ICCOSS XXI, Oxford, UK. 6 August 2013.

1. Mihails Arhangelskis. Use of powder X-ray diffraction to study solid state reactivity of cocrystals. EPDIC13, Grenoble, France. 30 October 2012.