Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Advancing quantum crystallography for better insight into structure and properties of crystals

2018/31/B/ST4/02142

Keywords:

Quantum crystallography structure refinement aspherical atomic scattering factors Hirshfeld Atom Refinement precision accuracy protein refinement

Descriptors:

  • ST4_4: Theoretical and computational chemistry
  • ST4_15: Colloid chemistry
  • ST4_18: Radiation and nuclear chemistry

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. Krzysztof Woźniak 

Number of co-investigators in the project: 5

Call: OPUS 16 - announced on 2018-09-14

Amount awarded: 2 194 600 PLN

Project start date (Y-m-d): 2019-10-02

Project end date (Y-m-d): 2023-10-01

Project duration:: 48 months (the same as in the proposal)

Project status: Project settled

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.

Equipment purchased [PL]

  1. Licencja programu Gaussian.
  2. Zestaw kommputerów wraz z niezbędnym oprogramowaniem i sprzętu uzupełniajacego (40 000 PLN)
  3. Celka diamentowa nowego typy umożliwiająca wykonywanie pomiarów wysokorozdzielczych do badań eksperymentalnych gęstości elektronowych pod ciśnieniem (35 000 PLN)

Information in the final report

  • Publication in academic press/journals (9)
  • Articles in post-conference publications (2)
  1. Enhancing Hydrogen Positions in X-ray Structures of Transition Metal Hydride Complexes with Dynamic Quantum Crystallography
    Authors:
    M. Woińska, A. A. Hoser, M. L. Chodkiewicz and K. Woźniak
    Academic press:
    IUCRJ (rok: 2024, tom: 11, strony: 45-56), Wydawca: IUCR
    Status:
    Published
    DOI:
    10.1107/ - link to the publication
  2. Hirshfeld atom refinement of metal-organic frameworks for accurate positioning of hydrogen atoms and disorder analysis
    Authors:
    Yizhi Xu, M. L. Chodkiewicz, D. Trzybiński, I. Brekalo, F. Topić, M. Arhangelskis, K. Wożniak
    Academic press:
    Chemical Communication (rok: 2023, tom: 59, strony: 8799-8802), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3CC01369C - link to the publication
  3. Towards accurate and precise positions of hydrogen atoms bonded to heavy metal atoms
    Authors:
    Magdalena Woińska, Michał L. Chodkiewicz, Krzysztof Woźniak*
    Academic press:
    Chemical Communication (rok: 2021, tom: 57, strony: 3652-3655), Wydawca: The Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d0cc07661a - link to the publication
  4. Hirshfeld Atom Refinement of metal organic complexes – treatment of hydrogen atoms bonded to transition metals
    Authors:
    Magdalena Woińska, Sylwia Pawlędzio, Michał L. Chodkiewicz, Krzysztof Woźniak*
    Academic press:
    Journal of Physical Chemistry A (rok: 2023, tom: 127, strony: 3020-3035), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.2c06998 - link to the publication
  5. Hirshfeld atom like refinement with alternative electron density partitions
    Authors:
    Michał Leszek Chodkiewicz, Magdalena Woinska and Krzysztof Woz´niak
    Academic press:
    IUCrJ (rok: 2020, tom: 7, strony: 1199-1215), Wydawca: International Union of Crystallography (IUCr)
    Status:
    Published
    DOI:
    10.1107/S2052252520013603 - link to the publication
  6. On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model
    Authors:
    W. Fabiola Sanjuan-Szklarz, Magdalena Woinska, Sławomir Domagała, ´ Paulina M. Dominiak, Simon Grabowsky, Dylan Jayatilaka, Matthias Gutmann, Krzysztof Wozniak*
    Academic press:
    IUCrJ (rok: 2020, tom: 7, strony: 920-933), Wydawca: International Union of Crystallography (IUCr)
    Status:
    Published
    DOI:
    10.1107/S2052252520010441 - link to the publication
  7. Fragmentation and transferability in Hirshfeld atom refinement
    Authors:
    Michał Chodkiewicz, Sylwia Pawledzio, Magdalena Woinska and Krzysztof Wozniak
    Academic press:
    IUCRJ (rok: 2022, tom: 9, strony: 298-315), Wydawca: International Union of Crystallography (IUCr)
    Status:
    Published
    DOI:
    10.1107/S2052252522000690 - link to the publication
  8. Influence of N-protonation on electronic properties of the acridine-based molecular system
    Authors:
    Sylwia Pawlędzio, Marcin Ziemniak, Mihail Arhangielskis, Damian Trzybiński, Anna Makal, Krzysztof Woźniak
    Academic press:
    RSC Advances (rok: 2024, tom: 14, strony: 5340-5350), Wydawca: Royal Society of Chemistry (UK)
    Status:
    Published
    DOI:
    10.1039/d3ra08081a - link to the publication
  9. Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors
    Authors:
    Michał Chodkiewicz*, Leonid Patrikeev, Sylwia Pawlędzio, Krzysztof Woźniak*
    Academic press:
    IUCRJ , Wydawca: IUCR
    Status:
    Accepted for publication
    DOI:
    brak - link to the publication
  1. Towards accurate positions of hydrogen atoms bonded to heavy metal atoms
    Authors:
    M. Woińska, M. L. Chodkiewicz, S. Pawlędzio, K. Woźniak
    Conference:
    XXV Kongres IUCR w Pradze (rok: 2021, ), Wydawca: IUCR
    Data:
    konferencja 14-22/08/2021
    Status:
    Published
  2. HirshFrag: a new software tool for automatic molecular fragmentation
    Authors:
    L. Patrikeev, M. Chodkiewicz, K. Woźniak
    Conference:
    3rd EUROPEAN CRYSTALLOGRAPHY MEETING IN VERSAILLES (rok: 2022, ), Wydawca: IUCR
    Data:
    konferencja 23-27/08/
    Status:
    Published

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