NCN grant OPUS
NR DEC-2018/31/B/ST4/02142
This project aims at creation and validation of new methods of extraction of more accurate and precise structural information (geometrical, electronic and thermal parameters) from single crystal X-ray diffraction (XRD) experiments than this is possible by using presently available methods of refinement of X-ray data. We work on advancing quantum crystallography methods (in particular extensions of Hirshfeld Atom Refinement – HAR) beyond the present state-of-the-art. The goal is to develop an easy to use implementation of HAR, accurate and applicable to wide range of systems. Main points of the project includes:
- search for optimal settings of Hirshfeld Atom like Refinement – including application of other than Hirshfeld partitions of electron density
- implementation for large and disordered structures
- development of transferable atom model based on quantum chemical calculations
- development of reusable software facilitating quantum crystallographic research and extension of programs for crystallographic refinement
Publications:
W. F. Sanjuan-Szklarz, M. Woińska, S. Domagała, P. M. Dominiak, S. Grabowsky, D. Jayatilaka, M. Gutmann, K. Woźniak “On the Accuracy and Precision of X-Ray and Neutron Diffraction Results as a Function of Resolution and Electron Density Model” IUCRJ, 7(5) (2020) 920-933. https://doi.org/10.1107/S2052252520010441
M. L. Chodkiewicz, M. Woińska, K. Woźniak “Hirshfeld atom like refinement with alternative electron density partitions“, IUCRJ, 7(6) (2020) 1199-1215. https://doi.org/10.1107/S2052252520013603
M. Woińska, M. L. Chodkiewicz, K. Woźniak “Towards accurate and precise positions of hydrogen atoms bonded to heavy metal atoms in X-ray crystallography“. ChemComm (2021) submited