All Outputs (4)

Towards accurate predictions of proton NMR parameters in molecular solids (2020)
Journal Article
Dracinsky, M., Vícha, J., Bártová, K., & Hodgkinson, P. (2020). Towards accurate predictions of proton NMR parameters in molecular solids. ChemPhysChem, 21(18), 2075-2083. https://doi.org/10.1002/cphc.202000629

The factors contributing to the accuracy of quantum‐chemical calculations of proton NMR chemical shifts in molecular solids are systematically investigated. Proton chemical shifts of six solid amino acids with hydrogen atoms in various bonding enviro... Read More about Towards accurate predictions of proton NMR parameters in molecular solids.

Synthesis and structural characterization of cocrystals of isoniazid and cinnamic acid derivatives (2020)
Journal Article
Mashhadi, S. M. A., Yufit, D., Liu, H., Hodgkinson, P., & Yunus, U. (2020). Synthesis and structural characterization of cocrystals of isoniazid and cinnamic acid derivatives. Journal of Molecular Structure, 1219, Article 128621. https://doi.org/10.1016/j.molstruc.2020.128621

Isoniazid is a key antitubercular agent which exhibits poor chemical stability in the solid state. Cocrystallization with hydroxyl derivatives of cinnamic acid, which themselves possesses antitubercular and antioxidant activity, may produce solid for... Read More about Synthesis and structural characterization of cocrystals of isoniazid and cinnamic acid derivatives.

NMR Crystallography of Molecular Organics (2020)
Journal Article
Hodgkinson, P. (2020). NMR Crystallography of Molecular Organics. Progress in Nuclear Magnetic Resonance Spectroscopy, 118-119, 10-53. https://doi.org/10.1016/j.pnmrs.2020.03.001

Developments of NMR methodology to characterise the structures of molecular organic structures are reviewed, concentrating on the previous decade of research in which density functional theory-based calculations of NMR parameters in periodic solids h... Read More about NMR Crystallography of Molecular Organics.

Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts (2020)
Journal Article
Widdifield, C., Farrell, J., Cole, J., Howard, J., & Hodgkinson, P. (2020). Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts. Chemical Science, 11(11), 2987-2992. https://doi.org/10.1039/c9sc04964a

Alternative (‘repeat’) determinations of organic crystal structures deposited in the Cambridge Structural Database are analysed to characterise the nature and magnitude of the differences between structure solutions obtained by diffraction methods. O... Read More about Resolving Alternative Organic Crystal Structures using Density Functional Theory and NMR Chemical Shifts.