Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Study of dynamics in the interaction networks of selected co-crystals

2018/29/N/ST3/00703

Keywords:

co-crystals ab initio molecular dynamics intermolecular interactions

Descriptors:

  • ST3_6: Macroscopic quantum phenomena: superconductivity, superfluidity, etc.
  • ST4_4: Theoretical and computational chemistry
  • ST5_1: Structural properties of materials

Panel:

ST3 - Condensed matter physics: structure, electronic properties, fluids, nanosciences, biological physics

Host institution :

Uniwersytet Jagielloński, Wydział Chemii

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

Leszek Malec 

Number of co-investigators in the project: 3

Call: PRELUDIUM 15 - announced on 2018-03-15

Amount awarded: 132 798 PLN

Project start date (Y-m-d): 2019-03-26

Project end date (Y-m-d): 2022-03-25

Project duration:: 36 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. Homogenizator ultradźwiękowy (16 000 PLN)
  2. Komputer przenośny z akcesoriami (5 000 PLN)
  3. Macierz dyskowa (serwer plików).
  4. Monitory (3 sztuki).
  5. Dysk zewnętrzny (4 szt.) (2 000 PLN)
  6. Komputer stacjonarny z akcesoriami (7 500 PLN)
  7. Waga analityczna (4 000 PLN)

Information in the final report

  • Publication in academic press/journals (3)
  1. Chasing the Co-crystal Disappearing Polymorph with Ab Initio Methods
    Authors:
    Leszek M. Malec, Marlena Gryl, Marcin T. Oszajca, Mateusz Z. Brela, Katarzyna M. Stadnicka
    Academic press:
    Crystal Growth & Design (rok: 2021, tom: 21, strony: 6902-6912), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.cgd.1c00814 - link to the publication
  2. Ab Initio Study of H-Bond Dynamics in Three-Component Crystals Comprising (DABCOH+)n Polycationic Chains
    Authors:
    Leszek M. Malec, Mateusz Z. Brela, Katarzyna M. Stadnicka
    Academic press:
    ChemPhysChem (rok: 2022, tom: 23, strony: e202200517), Wydawca: John Wiley & Sons, Ltd
    Status:
    Published
    DOI:
    10.1002/cphc.202200517 - link to the publication
  3. Displacive or Order-Disorder Phase Transition? The H-bond Dynamics in Multicaloric Ammonium Sulfate
    Authors:
    Leszek M. Malec, Mateusz Z. Brela, Katarzyna M. Stadnicka
    Academic press:
    Acta Materialia (rok: 2021, tom: 209, strony: 116782), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.actamat.2021.116782 - link to the publication

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