Projects funded by the NCN
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
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]
- komputer typu "laptop" (6 000 PLN)
- Rozbudowa klastera obliczeniowego (49 966 PLN)
Information in the final report
- Publication in academic press/journals (4)
- A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanidesAuthors:Artur Wodyński, Michal Repiský, Magdalena PeculAcademic press:Journal of Chemical Physics (rok: 2012, tom: 137, strony: 14311), Wydawca: AIP Publishing LCCStatus:PublishedDOI:10.1063/1.4730944 - link to the publication
- The Influence of a Presence of a Heavy Atom on 13C Shielding Constants in Organomercury Compounds and Halogen DerivativesAuthors:Artur Wodyński, Adam Gryff-Keller, Magdalena PeculAcademic press:Journal of Chemical Theory and Computations (rok: 2013, tom: 9, strony: 1909-1917), Wydawca: American Chemical SocietyStatus:PublishedDOI:10.1021/ct300921f - link to the publication
- What factors influence the spin-spin coupling constants in metal-substituted rubredoxin?Authors:Małgorzata Kauch, Magdalena PeculAcademic press:Journal of Physical Chemistry A (rok: 2014, tom: 118, strony: 4471-4479), Wydawca: American Chemical SocietyStatus:PublishedDOI:10.1021/jp501888c - link to the publication
- Spin–Spin Artificial DNA Intercalated with Silver Cations: Theoretical PredictionAuthors:Małgorzata Kauch, Magdalena PeculAcademic press:ChemPhysChem (rok: 2012, tom: 13, strony: 1332-1338), Wydawca: Wiley-VCHStatus:PublishedDOI:10.1002/cphc.201100846 - link to the publication