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Information of the project and the call

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3DED-QCr: Three-dimensional electron diffraction meets quantum crystallography

2020/39/I/ST4/02904

Keywords:

three dimensional electron diffraction quantum crystallography electrostatic potential electron density

Descriptors:

  • ST4_003:
  • ST5_013:
  • ST4_004:

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

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Paulina Maria Dominiak 

Number of co-investigators in the project: 5

Call: OPUS 20 (LAP) - announced on 2020-09-15

Amount awarded: 1 204 200 PLN

Project start date (Y-m-d): 2021-10-01

Project end date (Y-m-d): 2025-09-30

Project duration:: 48 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 (4)
  • Articles in post-conference publications (9)
  1. TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules
    Authors:
    Kumar A, Jha KK, Olech B, Goral T, Malinska M, Woźniak K, Dominiak PM
    Academic press:
    ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY (rok: 2024, tom: 80, strony: 264-277), Wydawca: INT UNION CRYSTALLOGRAPHY2 ABBEY SQ, CHESTER CH1 2HU, ENGLAND
    Status:
    Published
    DOI:
    10.1107/S2053229624005357 - link to the publication
  2. Characterization and Investigation of Novel Benzodioxol Derivatives as Antidiabetic Agents: An In Vitro and In Vivo Study in an Animal Model
    Authors:
    Hawash M, Al-Smadi D, Kumar A, Olech B, Dominiak PM, Jaradat, N, Antari S, Mohammed S, Nasasrh A, Abualhasan M, Musa A, Suboh S, Çapan İ, Qneibi M, Natsheh H
    Academic press:
    Biomolecules (rok: 2023, tom: 13, strony: 1486), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/biom13101486 - link to the publication
  3. On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors
    Authors:
    Pacoste L, Ignat'ev VM, Dominiak PM, Zou X
    Academic press:
    IUCrJ (rok: 2024, tom: 11, strony: 878-890), Wydawca: INT UNION CRYSTALLOGRAPHY2 ABBEY SQ, CHESTER CH1 2HU, ENGLAND
    Status:
    Published
    DOI:
    10.1107/S2052252524006730 - link to the publication
  4. Dynamical refinement with multipolar electron scattering factors
    Authors:
    Olech B, Brázda P, Palatinus L, Dominiak PM
    Academic press:
    IUCrJ (rok: 2024, tom: 11, strony: 309-324), Wydawca: INT UNION CRYSTALLOGRAPHY2 ABBEY SQ, CHESTER CH1 2HU, ENGLAND
    Status:
    Published
    DOI:
    10.1107/S2052252524001763 - link to the publication
  1. Beyond IAM refinement for 3D ED data: aspherical scattering factors
    Authors:
    B. O. Gruza, P. Brázda, L. Palatinus and P. M. Dominiak
    Conference:
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, Abstracts of the XXVI IUCr Congress, Melbourne, Australia, August 2023 (rok: 2023, tom: the XXVI IUCr Congress, strony: C408), Wydawca: INT UNION CRYSTALLOGRAPHY2 ABBEY SQ, CHESTER CH1 2HU, ENGLAND
    Data:
    konferencja 22-29.08.2023
    Status:
    Published
    DOI:
    10.1107/S2053273323092070 - link to the publication
  2. The effect of (not) applying symmetry constraints during refinement and using different local coordinate systems on local symmetry of atoms and atom types in the MATTS data bank
    Authors:
    P. M. Rybicka, M. Kulik, M. L. Chodkiewicz and P. M. Dominiak
    Conference:
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, Abstracts of the 34th European Crystallography Meeting, Padova, Italy, August 2024 (rok: 2024, tom: the 34th European Crystallography Meeting, strony: e177), Wydawca: INT UNION CRYSTALLOGRAPHY2 ABBEY SQ, CHESTER CH1 2HU, ENGLAND
    Data:
    konferencja 26-30.08.2024
    Status:
    Published
    DOI:
    10.1107/S205327332409822X - link to the publication
  3. The charge density derived from electron diffraction on simulated data differs from that obtained from X-ray diffraction
    Authors:
    A. Kumar and P. M. Dominiak
    Conference:
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, Abstracts of the 34th European Crystallography Meeting, Padova, Italy, August 2024 (rok: 2024, tom: the 34th European Crystallography Meeting, strony: e323), Wydawca: INT UNION CRYSTALLOGRAPHY2 ABBEY SQ, CHESTER CH1 2HU, ENGLAND
    Data:
    konferencja 26-30.08.2024
    Status:
    Published
    DOI:
    10.1107/S2053273324096761 - link to the publication
  4. Hierarchical cluster analysis of atomic electron-density parameters for automatic construction of MATTS data bank
    Authors:
    P. M. Rybicka, M. Kulik, M. L. Chodkiewicz and P. M. Dominiak
    Conference:
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, Abstracts of the XXVI IUCr Congress, Melbourne, Australia, August 2023 (rok: 2023, tom: the XXVI IUCr Congress, strony: C1001), Wydawca: INT UNION CRYSTALLOGRAPHY2 ABBEY SQ, CHESTER CH1 2HU, ENGLAND
    Data:
    konferencja 22-29.08.2023
    Status:
    Published
    DOI:
    10.1107/S2053273323086205 - link to the publication
  5. Advancing refinements on 3D electron diffraction data with multipolar scattering factors
    Authors:
    P. M. Dominiak
    Conference:
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, Abstracts of the 34th European Crystallography Meeting, Padova, Italy, August 2024 (rok: 2024, tom: the 34th European Crystallography Meeting, strony: e224), Wydawca: INT UNION CRYSTALLOGRAPHY2 ABBEY SQ, CHESTER CH1 2HU, ENGLAND
    Data:
    konferencja 26-30.08.2024
    Status:
    Published
    DOI:
    10.1107/S2053273324097754 - link to the publication
  6. Aspherical Scattering Factors from Multipole Model for X-Ray and Electron Crystallography
    Authors:
    P. M. Dominiak
    Conference:
    Acta Crystallographica Section A: Foundations and Advances, Abstracts of the 2023 American Crystallographic Association Meeting Baltimore, Maryland, USA, 7 - 11 July 2023 (rok: 2023, tom: the 2023 American Crystallographic Association Meeting Baltimore, strony: A79, a203), Wydawca: the IUCr
    Data:
    konferencja 7-11.07.2023
    Status:
    Published
    DOI:
    10.1107/S2053273323097966 - link to the publication
  7. The influence of wavefunction's basis set on the fit of multipole model to wavefunction
    Authors:
    V. Ignatev and P. Dominiak
    Conference:
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, Abstracts of the 34th European Crystallography Meeting, Padova, Italy, August 2024 (rok: 2024, tom: the 34th European Crystallography Meeting, strony: e183), Wydawca: INT UNION CRYSTALLOGRAPHY2 ABBEY SQ, CHESTER CH1 2HU, ENGLAND
    Data:
    konferencja 26-30.08.2024
    Status:
    Published
    DOI:
    10.1107/S2053273324098164 - link to the publication
  8. Net atomic charges by dynamical kappa refinement against 3D ED data
    Authors:
    L. Palatinus, A. Suresh, E. Yörük, P. Brázda, M. Cabaj, B. Olech and P. M. Dominiak
    Conference:
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, Abstracts of the XXVI IUCr Congress, Melbourne, Australia, August 2023 (rok: 2023, tom: the XXVI IUCr Congress, strony: C413), Wydawca: INT UNION CRYSTALLOGRAPHY2 ABBEY SQ, CHESTER CH1 2HU, ENGLAND
    Data:
    konferencja 22-29.08.2023
    Status:
    Published
    DOI:
    10.1107/S2053273323092021 - link to the publication
  9. Aspherical Scattering Factors from Multipole Model for X-Ray and Electron Crystallography
    Authors:
    P. M. Dominiak
    Conference:
    Acta Crystallographica Section A: Foundations and Advances, Abstracts of the 2023 American Crystallographic Association Meeting Baltimore, Maryland, USA, 7 - 11 July 2023 (rok: 2023, tom: the 2023 American Crystallographic Association Meeting Baltimore, strony: A79, a203), Wydawca: the IUCr
    Data:
    konferencja 7-11.07.2023
    Status:
    Published
    DOI:
    10.1107/S2053273323097966 - link to the publication

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