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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Iron-sulfur clusters as natural switches: consequences of the unique iron atom coordination at a molecular level

2015/17/D/ST4/00112

Keywords:

quantum chemical calculations iron-sulfur clusters hydrogenases electron transport hydrogen reduction

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_3: Molecular architecture and structure
  • ST4_14: Catalysis

Panel:

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

Host institution :

Instytut Chemii Fizycznej PAN

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Adam Kubas 

Number of co-investigators in the project: 3

Call: SONATA 9 - announced on 2015-03-16

Amount awarded: 272 380 PLN

Project start date (Y-m-d): 2016-02-12

Project end date (Y-m-d): 2018-02-11

Project duration:: 24 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. Dysk zewnętrzny (600 PLN)
  2. Serwer obliczeniowy (9 279 PLN)
  3. Monitor (3 szt.) (2 700 PLN)
  4. Laptop (7 000 PLN)
  5. Komputer stacjonarny (2 szt.) (6 000 PLN)

Information in the final report

  • Publication in academic press/journals (5)
  • Articles in post-conference publications (2)
  1. How the Donor/Acceptor Spin States Affect the Electronic Couplings in Molecular Charge-Transfer Processes?
    Authors:
    Adam Kubas
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2021, tom: -, strony: -), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.1c00126 - link to the publication
  2. A Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems
    Authors:
    A. Kubas, M. Verkamp, J. Vura-Weis, F. Neese, D. Maganas
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2018, tom: 14, strony: 4320-4334), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.8b00302 - link to the publication
  3. Hidden gapless states during thermal transformations of preorganized zinc alkoxides to zinc oxide nanocrystals
    Authors:
    J. Szlachetko, A. Kubas, A. M. Cieślak, K. Sokołowski, Ł. Mąkolski, J. Czapla-Masztafiak, J. Sá, J. Lewiński
    Academic press:
    Materials Horizons (rok: 2018, tom: 5, strony: 905-911), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/C8MH00106E - link to the publication
  4. Theoretical Insights into the Unique Ligation of [Fe4S4] Iron–Sulfur Clusters
    Authors:
    Adam Kubas, Paweł Maszota
    Academic press:
    European Journal of Inorganic Chemistry (rok: 2018, tom: 2018, strony: 2419-2428), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/ejic.201800165 - link to the publication
  5. Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques
    Authors:
    Adam Kubas
    Academic press:
    Theoretical Chemistry Accounts (rok: 2020, tom: 139, strony: 120), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00214-020-02635-7 - link to the publication
  1. Oxygen transformations in the [FeFe] hydrogenases: the key role of proton/electron supply in protection against oxidative stress
    Authors:
    Adam Kubas; Christophe Orain; David De Sancho; Laure Saujet; Matteo Sensi; Charles Gauquelin; Isabelle Meynial-Salles; Philippe Soucaille; Hervé Bottin; Carole Baffert; Vincent Fourmond; Robert B. Best; Jochen Blumberger; Christophe Léger
    Conference:
    52nd Symposium on Theoretical Chemistry "Chemistry in Solution" (rok: 2016, ), Wydawca: RUHR-UNIVERSITAET BOCHUM
    Data:
    konferencja 26.09.2016 - 29.09.2016
    Status:
    Published
    DOI:
    link to the publication
  2. MOLECULAR OXYGEN DIFFUSION AND TRANSFORMATIONS IN THE [FeFe] HYDROGENASES: INSIGHTS FROM THEORY
    Authors:
    Adam Kubas; Christophe Orain; David De Sancho; Laure Saujet; Matteo Sensi; Charles Gauquelin; Isabelle Meynial-Salles; Philippe Soucaille; Hervé Bottin; Carole Baffert; Vincent Fourmond; Robert B. Best; Jochen Blumberger; Christophe Léger
    Conference:
    13th European Biological Inorganic Chemistry Conference (EuroBIC 13) (rok: 2016, ), Wydawca: Hungarian Chemical Society
    Data:
    konferencja 28.08.2016 - 01.09.2016
    Status:
    Published

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