Projects funded by the NCN
Dynamic Quantum Crystallography for accurate structures, entropies and other thermodynamic properties for molecular crystals
2021/43/D/ST4/03136
Keywords:
entrophy polymorphism XRD quantum crystallography
Descriptors:
- ST4_001:
- ST4_004:
- ST4_013:
Panel:
ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution :
Uniwersytet Warszawski, Wydział Chemii
woj. mazowieckie
Principal investigator (from the host institution):
Number of co-investigators in the project: 4
Call: SONATA 17 - announced on 2021-09-15
Amount awarded: 1 062 800 PLN
Project start date (Y-m-d): 2022-10-03
Project end date (Y-m-d): 2025-10-02
Project duration:: 36 months (the same as in the proposal)
Project status: Pending project
Project description
Download the project description in a pdf file
Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.
Information in the final report
- Publication in academic press/journals (2)
- Enhancing Hydrogen Positions in X-ray Structures of Transition Metal Hydride Complexes with Dynamic Quantum CrystallographyAuthors:Magdalena Woińska, Anna A. Hoser, Michał L. Chodkiewicz, Krzysztof WoźniakAcademic press:IUCrJ (rok: 2023, tom: 11, strony: 45-46), Wydawca: IUCrStatus:PublishedDOI:10.1107/S205225252300951X - link to the publication
- Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic propertiesAuthors:Helena Butkiewicz, Michał Chodkiewicz, Anders Ø. Madsen, Anna A. HoserAcademic press:IUCrJ (rok: 2025, tom: 12, strony: 123-136), Wydawca: IUCStatus:PublishedDOI:10.1107/S2052252524011862 - link to the publication