All Outputs (2)

Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2 (2018)
Journal Article
Fugel, M., Jayatilaka, D., Hupf, E., Overgaard, J., Hathwar, V. R., Macchi, P., …Grabowsky, S. (2018). Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2. IUCrJ, 5(1), 32-44. https://doi.org/10.1107/s2052252517015548

Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that employs aspherical atomic scattering factors obtained from stockholder partitioning of a theoretically determined tailor-made static electron density. HAR overcomes... Read More about Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.

On the role of the counter-ion in defining water structure and dynamics: order, sructure and dynamics in hydrophilic and hydrophobic gadolinium salt complexes (2006)
Journal Article
Thompson, A., Parker, D., Fulton, D., Howard, J., Pandya, S., Puschmann, H., Senanayake, K., Stenson, P., Badari, A., Botta, M., Avedano, S., & Aime, S. (2006). On the role of the counter-ion in defining water structure and dynamics: order, sructure and dynamics in hydrophilic and hydrophobic gadolinium salt complexes. Dalton Transactions, 2006(47), 5605-5616. https://doi.org/10.1039/b606206g

The crystal structures of the hydrated salts of [Gd.DOTAM]3+ and its more hydrophobic derivative [Gd.2]3+, bearing 4 -phenylethyl groups, (both Gd and Yb salts) are reported and compared. The nature of the anion determines the degree of ordering in t... Read More about On the role of the counter-ion in defining water structure and dynamics: order, sructure and dynamics in hydrophilic and hydrophobic gadolinium salt complexes.