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Davidson, Max L.; Grabowsky, Simon; Jayatilaka, Dylan (2022). X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review. Acta crystallographica Section B, 78(3), pp. 312-332. International Union of Crystallography 10.1107/S2052520622004097
Davidson, Max L.; Grabowsky, Simon; Jayatilaka, Dylan (2022). X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate. Acta crystallographica Section B, 78(3), pp. 397-415. International Union of Crystallography 10.1107/S2052520622004103
Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon (2021). Accurate crystal structures and chemical properties from NoSpherA2. Chemical Science, 12(5), pp. 1675-1692. The Royal Society of Chemistry 10.1039/d0sc05526c
Podhorský, Michal; Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon (2021). HgH 2 meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction. Acta Crystallographica Section A Foundations and Advances, 77(1), pp. 54-66. International Union of Crystallography 10.1107/S2053273320014837
Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon (2021). The advanced treatment of hydrogen bonding in quantum crystallography. Journal of applied crystallography, 54(3), pp. 718-729. Wiley 10.1107/S1600576721001126
Malaspina, Lorraine A.; Hoser, Anna A.; Edwards, Alison J.; Woińska, Magdalena; Turner, Michael J.; Price, Jason R.; Sugimoto, Kunihisa; Nishibori, Eiji; Bürgi, Hans-Beat; Jayatilaka, Dylan; Grabowsky, Simon (2020). Hydrogen atoms in bridging positions from quantum crystallographic refinements: influence of hydrogen atom displacement parameters on geometry and electron density. CrystEngComm, 22(28), pp. 4778-4789. Royal Society of Chemistry 10.1039/d0ce00378f
Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon (2019). Relativistic quantum crystallography of diphenyl- and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinement. Acta Crystallographica Section A Foundations and Advances, 75(5), pp. 705-717. International Union of Crystallography 10.1107/S2053273319008027
Fugel, Malte; Jayatilaka, Dylan; Hupf, Emanuel; Overgaard, Jacob; Hathwar, Venkatesha R.; Macchi, Piero; Turner, Michael J.; Howard, Judith A. K.; Dolomanov, Oleg V.; Puschmann, Horst; Iversen, Bo B.; Bürgi, Hans-Beat; Grabowsky, Simon (2018). Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2. IUCrJ, 5(1), pp. 32-44. International Union of Crystallography 10.1107/S2052252517015548
Woińska, Magdalena; Grabowsky, Simon; Dominiak, Paulina M.; Woźniak, Krzysztof; Jayatilaka, Dylan (2016). Hydrogen atoms can be located accurately and precisely by x-ray crystallography. Science Advances, 2(5), e1600192. American Association for the Advancement of Science 10.1126/sciadv.1600192
