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

Status	Finished
Effective start/end date	1/01/11 → 31/12/13

Funding

ARC Australian Research Council : A$341,796.00

Access Project

http://purl.org/au-research/grants/arc/DP110105347

5 Article

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.
Research output: Contribution to journal › Article › peer-review

Open Access
14 Citations (Scopus)
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.
Research output: Contribution to journal › Article › peer-review

Open Access
29 Citations (Web of Science)
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.
Research output: Contribution to journal › Article › peer-review

Open Access
47 Citations (Scopus)