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Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off
Jha, Kunal Kumar
, Kleemiss, Florian , Chodkiewicz, Michał Leszek and Dominiak, Paulina Maria
(2023)
Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off.
Journal of Applied Crystallography 56 (1), pp. 116-127.
Date of publication of this fulltext: 18 Mar 2025 10:09
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| Item type | Article | ||||
| Journal or Publication Title | Journal of Applied Crystallography | ||||
| Publisher: | INT UNION CRYSTALLOGRAPHY | ||||
|---|---|---|---|---|---|
| Place of Publication: | CHESTER | ||||
| Volume: | 56 | ||||
| Number of Issue or Book Chapter: | 1 | ||||
| Page Range: | pp. 116-127 | ||||
| Date | 2023 | ||||
| Institutions | Chemistry and Pharmacy > Central Analytical Services | ||||
| Identification Number |
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| Keywords | ELECTRON POPULATION ANALYSIS; PSEUDOATOM DATA-BANK; CHARGE-DENSITY; SMALL-MOLECULE; CRYSTAL-STRUCTURES; INVARIOM DATABASE; FACTOR FORMALISM; BOND LENGTHS; SCATTERING; DIFFRACTION; quantum crystallography; aspherical atom refinement; transferable aspherical atom model; TAAM; MATTS; Hirshfeld atom refinement; HAR; NoSpherA2; disorder; structure refinement | ||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| Item ID | 76080 |
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