@inproceedings{85cd009d6534478cb74ffb7234aa0d8a,
title = "NMR calculations for paramagnetic molecules and metal complexes",
abstract = "Molecules and metal complexes with paramagnetic ground states or low-energy paramagnetic electronic excited states may exhibit profound effects due to electron paramagnetism on NMR parameters such as nuclear magnetic shielding constants and indirect nuclear spin-spin coupling. This review discusses different approaches that can be used to calculate such effects from first principles, either with or without employing fictitious spin Hamiltonian parameters. Case studies are presented, along with an overview of selected recently published computational studies of NMR chemical shifts of paramagnetic systems.",
keywords = "Ab-initio theory, Density functional theory, Electron paramagnetism, Hyperfine coupling, NMR shifts, Relativistic effects",
author = "Jochen Autschbach",
year = "2015",
doi = "10.1016/bs.arcc.2015.09.006",
language = "English",
isbn = "9780444637109",
series = "Annual Reports in Computational Chemistry",
publisher = "Elsevier Ltd",
pages = "3--36",
editor = "Dixon, \{David A.\}",
booktitle = "Annual Reports in Computational Chemistry, 2015",
address = "United Kingdom",
}