 | Up a level |
Kleemiss, Florian; Wieduwilt, Erna K.; Hupf, Emanuel; Shi, Ming W.; Stewart, Scott G.; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Schirmeister, Tanja; Schmidt, Thomas C.; Engels, Bernd; Grabowsky, Simon (2021). Similarities and differences between crystal and enzyme environmental effects on the electron density of drug molecules. Chemistry - a European journal, 27(10), pp. 3407-3419. Wiley-VCH 10.1002/chem.202003978
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
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
Fugel, Malte; Hesse, Maxie F.; Pal, Rumpa; Beckmann, Jens; Jayatilaka, Dylan; Turner, Michael J.; Karton, Amir; Bultinck, Patrick; Chandler, Graham S.; Grabowsky, Simon (2018). Covalency and Ionicity Do Not Oppose Each Other-Relationship Between Si−O Bond Character and Basicity of Siloxanes. Chemistry - a European journal, 24(57), pp. 15275-15286. Wiley-VCH 10.1002/chem.201802197
Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon (2017). Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations. Crystal growth & design, 17(7), pp. 3812-3825. American Chemical Society 10.1021/acs.cgd.7b00390
Shi, Ming W.; Sobolev, Alexandre N.; Schirmeister, Tanja; Engels, Bernd; Schmidt, Thomas C.; Luger, Peter; Mebs, Stefan; Dittrich, Birger; Chen, Yu-Sheng; Bąk, Joanna M.; Jayatilaka, Dylan; Bond, Charles S.; Turner, Michael J.; Stewart, Scott G.; Spackman, Mark A.; Grabowsky, Simon (2015). Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c). New journal of chemistry, 39(3), pp. 1628-1633. Royal Society of Chemistry 10.1039/C4NJ01503G
Turner, Michael J.; Grabowsky, Simon; Jayatilaka, Dylan; Spackman, Mark A. (2014). Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals. The journal of physical chemistry letters, 5(24), pp. 4249-4255. American Chemical Society 10.1021/jz502271c
