Modelling the Effect of Zero-Field Splitting on the 1H, 13C and 29Si Chemical Shifts of Lanthanide and Actinide Compounds

Autor: Austin W. Lloyd, Helen M. Moylan, Joseph J. W. McDouall

Publikováno v: Magnetochemistry, Vol 5, Iss 1, p 3 (2019)

The prediction of paramagnetic NMR (pNMR) chemical shifts in molecules containing heavy atoms presents a significant challenge to computational quantum chemistry. The importance of meeting this challenge lies in the central role that NMR plays in the

Externí odkaz: https://doaj.org/article/eb9c7666e5924a9c9aa2a7ca93a2222f

Electronic g Tensors in U(V) Complexes - A Computational Study

Autor: Joseph J. W. McDouall, Helen M. Moylan

Publikováno v: Moylan, H & Mcdouall, J 2017, ' Electronic g Tensors in U(V) Complexes-A Computational Study ', Chemistry: A European Journal . https://doi.org/10.1002/chem.201701058

The theory and computation of EPR parameters from first principles has seen a great deal of development over the past two decades. In particular, various techniques for the computation of the electronic g tensor have been implemented in many quantum

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07734d33f79acd4983424eb54c28658b
https://doi.org/10.1002/chem.201701058