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Information on the principal investigator and host institution

Information of the project and the call

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Vibrational corrections to spin-spin coupling constants at relativsitic level of theory.

2019/33/N/ST4/01691

Keywords:

NMR spin-spin coupling constant relativistic effects vibrational effects

Descriptors:

  • ST4_4: Theoretical and computational chemistry
  • ST4_2: Spectroscopic and spectrometric techniques

Panel:

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

Host institution :

Uniwersytet Warszawski, Wydział Chemii

woj.

Other projects carried out by the institution 

Principal investigator (from the host institution):

Katarzyna Beata Jakubowska 

Number of co-investigators in the project: 2

Call: PRELUDIUM 17 - announced on 2019-03-15

Amount awarded: 128 800 PLN

Project start date (Y-m-d): 2020-02-18

Project end date (Y-m-d): 2022-11-17

Project duration:: 33 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. Relativistic Four-Component DFT Calculations of Vibrational Frequencies
    Authors:
    Katarzyna Jakubowska, Magdalena Pecul, Kenneth Ruud
    Academic press:
    The Journal of Physical Chemistry A (rok: 2021, tom: 125, strony: 10315-10320), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpca.1c07398 - link to the publication
  2. Relativistic Four-Component DFT Calculations of Vibrational Frequencies
    Authors:
    Katarzyna Jakubowska, Magdalena Pecul, Kenneth Ruud
    Academic press:
    The Journal of Physical Chemistry A (rok: 2021, tom: 125, strony: 10315-10320), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpca.1c07398 - link to the publication
  3. Vibrational Corrections to NMR Spin–Spin Coupling Constants from Relativistic Four-Component DFT Calculations
    Authors:
    Katarzyna Jakubowska, Magdalena Pecul, Kenneth Ruud
    Academic press:
    Journal of Physical Chemistry A (rok: 2022, tom: 126, strony: 7013 - 7020), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpca.2c05019 - link to the publication

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