Seeing Chemical Reactions: Electron Pairing and Energetics Along Pseudo-Reaction Pathways From High-Resolution X-Ray Diffraction Data

Grabowsky, Simon (Investigator 01)

School of Molecular Sciences

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2021
The advanced treatment of hydrogen bonding in quantum crystallography
Malaspina, L. A., Genoni, A., Jayatilaka, D., Turner, M. J., Sugimoto, K., Nishibori, E. & Grabowsky, S., 1 Jun 2021, In: Journal of Applied Crystallography. 54, p. 718-729 12 p.
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14 Citations (Scopus)
2020
Hydrogen atoms in bridging positions from quantum crystallographic refinements: Influence of hydrogen atom displacement parameters on geometry and electron density
Malaspina, L. A., Hoser, A. A., Edwards, A. J., Woińska, M., Turner, M. J., Price, J. R., Sugimoto, K., Nishibori, E., Bürgi, H. B., Jayatilaka, D. & Grabowsky, S., 28 Jul 2020, In: CrystEngComm. 22, 28, p. 4778-4789 12 p.
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Open Access
29 Citations (Web of Science)
2017
Validation of X-ray Wavefunction Refinement
Woińska, M., Jayatilaka, D., Dittrich, B., Flaig, R., Luger, P., Woźniak, K., Dominiak, P. M. & Grabowsky, S., 6 Dec 2017, In: ChemPhysChem. 18, 23, p. 3334-3351 18 p.
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Open Access
48 Citations (Scopus)
2015
Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: The case of loxistatin acid (E64c)
Shi, M. W., Sobolev, A. N., Schirmeister, T., Engels, B., Schmidt, T. C., Luger, P., Mebs, S., Dittrich, B., Chen, Y. S., Bąk, J. M., Jayatilaka, D., Bond, C. S., Turner, M. J., Stewart, S. G., Spackman, M. A. & Grabowsky, S., 1 Mar 2015, In: New Journal of Chemistry. 39, 3, p. 1628-1633 6 p.
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11 Citations (Web of Science)

267 Downloads (Pure)
2014
On the temperature dependence of H-Ui_so in the riding hydrogen model
Lübben, J., Volkmann, C., Grabowsky, S., Edwards, A., Morgenroth, W., Fabbiani, F. P. A., Sheldrick, G. M. & Dittrich, B., 2014, In: Acta Crystallographica. Section A: Foundations of Crystallography. A70, p. 309-316 8 p.
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48 Citations (Scopus)

182 Downloads (Pure)

Seeing Chemical Reactions: Electron Pairing and Energetics Along Pseudo-Reaction Pathways From High-Resolution X-Ray Diffraction Data

Research output

Search results

The advanced treatment of hydrogen bonding in quantum crystallography

Hydrogen atoms in bridging positions from quantum crystallographic refinements: Influence of hydrogen atom displacement parameters on geometry and electron density

Validation of X-ray Wavefunction Refinement

Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: The case of loxistatin acid (E64c)

On the temperature dependence of H-Uiso in the riding hydrogen model

On the temperature dependence of H-Ui_so in the riding hydrogen model