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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Relativistic effects in theoretical studies of NMR parameters

2014/15/B/ST4/05039

Keywords:

nuclear spin-spin coupling constants nuclear shielding constants ab initio calculations relativistic effects

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: 5

Call: OPUS 8 - announced on 2014-09-15

Amount awarded: 337 100 PLN

Project start date (Y-m-d): 2015-07-22

Project end date (Y-m-d): 2018-07-21

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. licencja na program ADF (30 000 PLN)
  2. Rozbudowa istniejącego klastra komputerowego o 5 wieloprocesorowych nodów (102 970 PLN)

Information in the final report

  • Publication in academic press/journals (4)
  1. Indirect NMR spin–spin coupling constants in diatomic alkali halides
    Authors:
    Michał Jaszuński, Andrej Antusek, Taye B. Demissie, Stanislav Komorovsky, Michal Repisky, i Kenneth Ruud
    Academic press:
    The Journal of Chemical Physics (rok: 2016, tom: 145, strony: 244308), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4972892 - link to the publication
  2. Nuclear Magnetic Resonance parameters of mercury atom and water molecule complex: Relativistic calculations
    Authors:
    Katarzyna Jakubowska, Magdalena Pecul
    Academic press:
    Chemical Physics Letters (rok: 2019, tom: 736, strony: 136775), Wydawca: Elsevier B.V.
    Status:
    Published
    DOI:
    10.1016/j.cplett.2019.136775 - link to the publication
  3. Spin–spin coupling constants in HC≡CXH3 molecules; X=C , Si, Ge, Sn and Pb
    Authors:
    Katarzyna Jakubowska, Magdalena Pecul, Michał Jaszuński
    Academic press:
    Theoretical Chemistry Accounts (rok: 2018, tom: 137, strony: 41), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00214-018-2215-2 - link to the publication
  4. Nuclear Magnetic Resonance Parameters in Zn2, Cd2 and Hg2 dimers: Relativistic Calculations
    Authors:
    Katarzyna Jakubowska, Magdalena Pecul
    Academic press:
    Theoretical Chemistry Accounts , Wydawca: Springer-Verlag GmbH Germany
    Status:
    Submitted
    DOI:
    brak - link to the publication

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