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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Theoretical simulation of NMR parameters of heavy metals as a tool for structural research

2011/01/B/ST4/02984

Keywords:

nuclear spin-spin coupling constants nuclear shielding constants relativistic calculations heavy metals nucleic acids proteins

Descriptors:

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

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):

dr hab. Magdalena Pecul-Kudelska 

Number of co-investigators in the project: 4

Call: OPUS 1 - announced on 2011-03-15

Amount awarded: 138 550 PLN

Project start date (Y-m-d): 2011-12-01

Project end date (Y-m-d): 2013-11-30

Project duration:: 24 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. komputer typu "laptop" (6 000 PLN)
  2. Rozbudowa klastera obliczeniowego (49 966 PLN)

Information in the final report

  • Publication in academic press/journals (4)
  1. A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides
    Authors:
    Artur Wodyński, Michal Repiský, Magdalena Pecul
    Academic press:
    Journal of Chemical Physics (rok: 2012, tom: 137, strony: 14311), Wydawca: AIP Publishing LCC
    Status:
    Published
    DOI:
    10.1063/1.4730944 - link to the publication
  2. The Influence of a Presence of a Heavy Atom on 13C Shielding Constants in Organomercury Compounds and Halogen Derivatives
    Authors:
    Artur Wodyński, Adam Gryff-Keller, Magdalena Pecul
    Academic press:
    Journal of Chemical Theory and Computations (rok: 2013, tom: 9, strony: 1909-1917), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/ct300921f - link to the publication
  3. What factors influence the spin-spin coupling constants in metal-substituted rubredoxin?
    Authors:
    Małgorzata Kauch, Magdalena Pecul
    Academic press:
    Journal of Physical Chemistry A (rok: 2014, tom: 118, strony: 4471-4479), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/jp501888c - link to the publication
  4. Spin–Spin Artificial DNA Intercalated with Silver Cations: Theoretical Prediction
    Authors:
    Małgorzata Kauch, Magdalena Pecul
    Academic press:
    ChemPhysChem (rok: 2012, tom: 13, strony: 1332-1338), Wydawca: Wiley-VCH
    Status:
    Published
    DOI:
    10.1002/cphc.201100846 - link to the publication

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