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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st5 synteza i materialy

2016/20/S/ST5/00361

Keywords:

Descriptors:

  • ST6_12: Scientific computing, simulation and modelling tools
  • ST5_23:

Panel:

ST5 - Materials: materials synthesis, structure-properties relations, advanced and functional materials with designed properties, (macro)molecular architecture, material engineering

Host institution :

Instytut Chemii Organicznej Polskiej Akademii Nauk

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Rafał Roszak 

Number of co-investigators in the project: 2

Call: FUGA 5 - announced on 2015-12-15

Amount awarded: 404 000 PLN

Project start date (Y-m-d): 2016-12-01

Project end date (Y-m-d): 2019-11-30

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.

Information in the final report

  • Publication in academic press/journals (3)
  1. Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory
    Authors:
    Tomasz Klucznik , Barbara Mikulak-Klucznik , Michael P. McCormack , Heather Lima , Sara Szymkuć , Manishabrata Bhowmick , Karol Molga , Yubai Zhou , Lindsey Rickershauser , Ewa P. Gajewska , Alexei Toutchkine , Piotr Dittwald , Michał P. Startek , Gregory J. Kirkovits , Rafał Roszak , Ariel Adamski , Bianka Sieredzińska , Milan Mrksich, Sarah L.J. Trice, Bartosz A. Grzybowski
    Academic press:
    Chem (rok: 2018, tom: 4, strony: 522-532), Wydawca: Cell Press
    Status:
    Published
    DOI:
    10.1016/j.chempr.2018.02.002 - link to the publication
  2. Propagation of Oscillating Chemical Signals through Reaction Networks
    Authors:
    Rafał Roszak Michał D. Bajczyk Ewa P. Gajewska, Robert Hołyst, Bartosz A. Grzybowski
    Academic press:
    Angewandte Chemie Int. Ed. (rok: 2019, tom: 58, strony: 4520-4525), Wydawca: Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
    Status:
    Published
    DOI:
    10.1002/anie.201808821 - link to the publication
  3. Rapid and Accurate Prediction of pKa Values of C–H Acids Using Graph Convolutional Neural Networks
    Authors:
    Rafał Roszak, Wiktor Beker, Karol Molga, Bartosz A. Grzybowski
    Academic press:
    Journal of the Americal Chemical Society (rok: 2019, tom: 141, strony: 17142017149), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/jacs.9b05895 - link to the publication

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