Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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CoopCat: developing theoretical tools and concepts to understand cooperative effects in catalysis

2018/30/E/ST4/00004

Keywords:

quantum chemical calculations catalysis embedding techniques ab initio methods

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_14: Catalysis
  • ST4_12: Photochemistry

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Instytut Chemii Fizycznej Polskiej Akademii Nauk

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Adam Kubas 

Number of co-investigators in the project: 5

Call: SONATA BIS 8 - announced on 2018-06-15

Amount awarded: 1 454 260 PLN

Project start date (Y-m-d): 2019-04-01

Project end date (Y-m-d): 2024-03-31

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

Project status: Project completed

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 (9)
  1. Understanding structure–properties relationships of porphyrin linked to graphene oxide through π–π-stacking or covalent amide bonds
    Authors:
    Anna Lewandowska-Andralojc, Ewelina Gacka, Tomasz Pedzinski, Gotard Burdzinski, Aleksandra Lindner, Jessica M O'Brien, Mathias O Senge, Aleksandra Siklitskaya, Adam Kubas, Bronislaw Marciniak, Justyna Walkowiak-Kulikowska
    Academic press:
    Scientific Reports (rok: 2022, tom: 12, strony: 13420), Wydawca: Springer Nature
    Status:
    Published
    DOI:
    10.1038/s41598-022-16931-8 - link to the publication
  2. A New Look at Molecular and Electronic Structure of Homoleptic Diiron(II,II) Complexes with N,N-Bidentate Ligands: Combined Experimental and Theoretical Study
    Authors:
    Krzesimir Korona, Michał Terlecki, Iwona Justyniak, Michał Magott, Jan Żukrowski, Arkadiusz Kornowicz, Dawid Pinkowicz, Adam Kubas, Janusz Lewiński
    Academic press:
    Chemistry - A European Journal (rok: 2022, tom: 28, strony: e202200620), Wydawca: Willey
    Status:
    Published
    DOI:
    10.1002/chem.202200620 - link to the publication
  3. Selective Oxidation of 5‐Hydroxymethylfurfural to 2, 5‐Diformylfuran by Visible Light‐Driven Photocatalysis over In Situ Substrate‐Sensitized Titania
    Authors:
    Ayesha Khan, Michael Goepel, Adam Kubas, Dariusz Łomot, Wojciech Lisowski, Dmytro Lisovytskiy, Ariadna Nowicka, Juan Carlos Colmenares, Roger Gläser
    Academic press:
    ChemSusChem (rok: 2021, tom: 14, strony: 1351-1362), Wydawca: Wiley‐VCH Verlag GmbH & Co. KGaA
    Status:
    Published
    DOI:
    10.1002/cssc.202002687 - link to the publication
  4. Tuning Nano‐Nickel Catalyst Hydrogenation Aptitude by On‐the‐Fly Zirconium Doping
    Authors:
    Małgorzata Zienkiewicz‐Machnik, Ilona Goszewska, Damian Giziński, Anna Śrębowata, Katarzyna Kuzmowicz, Adam Kubas, Krzysztof Matus, Dmytro Lisovytskiy, Marcin Pisarek, Jacinto Sá
    Academic press:
    ChemCatChem (rok: 2020, tom: 12, strony: 3132-3138), Wydawca: Wiley‐VCH Verlag GmbH & Co. KGaA
    Status:
    Published
    DOI:
    10.1002/cctc.202000235 - link to the publication
  5. Boosting the Performance of Nano-Ni Catalysts by Palladium Doping in Flow Hydrogenation of Sulcatone
    Authors:
    Ilona Goszewska, Małgorzata Zienkiewicz-Machnik, Wojciech Błachucki, Adam Kubas, Damian Giziński, Krzysztof Matus, Kostiantyn Nikiforow, Dmytro Lisovytskiy, Anna Śrębowata, Jakub Szlachetko, Jacinto Sá
    Academic press:
    Catalysts (rok: 2020, tom: 10, strony: 1267), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/catal10111267 - link to the publication
  6. Catalytic synthesis of 9-cis-retinoids: mechanistic insights
    Authors:
    Shirin Kahremany, Adam Kubas, Gregory P. Tochtrop, Krzysztof Palczewski
    Academic press:
    Dalton Transactions (rok: 2019, tom: 48, strony: 10581-10595), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C9DT02189B - link to the publication
  7. HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations
    Authors:
    Orestis George Ziogos, Adam Kubas, Zdenek Futera, Weiwei Xie, Marcus Elstner, Jochen Blumberger
    Academic press:
    Journal of Chemical Physics (rok: 2021, tom: 155, strony: 234115), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0076010 - link to the publication
  8. Lerf–Klinowski-type models of graphene oxide and reduced graphene oxide are robust in analyzing non-covalent functionalization with porphyrins
    Authors:
    Alexandra Siklitskaya, Ewelina Gacka, Daria Larowska, Marta Mazurkiewicz-Pawlicka, Artur Malolepszy, Leszek Stobiński, Bronisław Marciniak, Anna Lewandowska-Andrałojć, Adam Kubas
    Academic press:
    Scientific Reports (rok: 2021, tom: 11, strony: 7977), Wydawca: Springer Nature
    Status:
    Published
    DOI:
    10.1038/s41598-021-86880-1 - link to the publication
  9. Interaction of light with a non-covalent zinc porphyrin–graphene oxide nanohybrid
    Authors:
    Ewelina Gacka Gotard Burdzinski, Bronisław Marciniak, Adam Kubas, Anna Lewandowska-Andralojc
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2020, tom: 22, strony: 13456-13466), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D0CP02545C - link to the publication

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