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Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|June 13, 2022
X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and reviewMax L Davidson, Simon Grabowsky, Dylan JayatilakaActa Crystallographica Section B, Structural Science, Crystal Engineering and Materials|June 13, 2022
X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrateMax L Davidson, Simon Grabowsky, Dylan JayatilakaActa Crystallographica. Section A, Foundations and Advances|September 3, 2019
Relativistic quantum crystallography of diphenyl- and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinementLukáš Bučinský, Dylan Jayatilaka, Simon GrabowskyThe Journal of Physical Chemistry. A|July 20, 2016
Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl BismuthLukáš Bučinský, Dylan Jayatilaka, Simon GrabowskyActa Crystallographica. Section A, Foundations and Advances|January 5, 2021
HgH2 meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunctionMichal Podhorský, Lukáš Bučinský, Dylan Jayatilaka, et al.The Journal of Physical Chemistry Letters|August 15, 2015
Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular CrystalsMichael J Turner, Simon Grabowsky, Dylan Jayatilaka, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|February 22, 2018
A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides Hn XOHMalte Fugel, Jens Beckmann, Dylan Jayatilaka, et al.Science Advances|July 8, 2016
Hydrogen atoms can be located accurately and precisely by x-ray crystallographyMagdalena Woińska, Simon Grabowsky, Paulina M Dominiak, et al.Iucrj|October 9, 2014
Hirshfeld atom refinementSilvia C Capelli, Hans-Beat Bürgi, Birger Dittrich, et al.Journal of Applied Crystallography|June 30, 2021
The advanced treatment of hydrogen bonding in quantum crystallographyLorraine A Malaspina, Alessandro Genoni, Dylan Jayatilaka, et al.Pageof 13