Dynamic Quantum Crystallography for accurate structures, entropies and other thermodynamic properties for molecular crystals
2021/43/D/ST4/03136
Keywords
Descriptors
- ST4_001: Chemia fizyczna, fizyka chemiczna
- ST4_004: Chemia teoretyczna i obliczeniowa
- ST4_013: Chemia ciała stałego, fizykochemia powierzchni
Panel
ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution
Uniwersytet Warszawski, Wydział Chemii
Voivodeship: 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
- 2022-10-03
- Project end date
- 2026-02-02
- Project duration
- 40 months (the same as in the proposal)
- Project status
- Project completed
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)
-
Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties
- Authors:
- Helena Butkiewicz, Michał Chodkiewicz, Anders Ø. Madsen, Anna A. Hoser
- Academic press:
- IUCrJ (year: 2025, volume: 12, pages: 123-136), Publisher: IUC
- Status:
- Published
- DOI:
- 10.1107/S2052252524011862 – link to the publication
-
Enhancing Hydrogen Positions in X-ray Structures of Transition Metal Hydride Complexes with Dynamic Quantum Crystallography
- Authors:
- Magdalena Woińska, Anna A. Hoser, Michał L. Chodkiewicz, Krzysztof Woźniak
- Academic press:
- IUCrJ (year: 2023, volume: 11, pages: 45-46), Publisher: IUCr
- Status:
- Published
- DOI:
- 10.1107/S205225252300951X – link to the publication