{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,19]],"date-time":"2026-06-19T18:05:10Z","timestamp":1781892310258,"version":"3.54.5"},"reference-count":75,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2023,9,28]],"date-time":"2023-09-28T00:00:00Z","timestamp":1695859200000},"content-version":"am","delay-in-days":318,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#am"},{"start":{"date-parts":[[2022,11,14]],"date-time":"2022-11-14T00:00:00Z","timestamp":1668384000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/100006132","name":"Office of Science","doi-asserted-by":"publisher","award":["DE-SC0022310"],"award-info":[{"award-number":["DE-SC0022310"]}],"id":[{"id":"10.13039\/100006132","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2023,1,3]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The implementation of fast relativistic methods based on density functional theory, in conjunction with localized molecular orbital (LMO) based analysis, allows straightforward interpretations of NMR parameters in terms of contributions from core shells, lone pairs, and bonds, for compounds containing elements from across the periodic table. We present a conceptual review of a frequently used LMO analysis of NMR parameters calculated in the presence of spin\u2010orbit interactions and other relativistic effects. An accompanying example focuses on the <jats:sup>15<\/jats:sup>N shielding in a heavy metal complex.<\/jats:p>","DOI":"10.1002\/cphc.202200667","type":"journal-article","created":{"date-parts":[[2022,9,28]],"date-time":"2022-09-28T11:36:00Z","timestamp":1664364960000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Relativistic Density Functional NMR Tensors Analyzed with Spin\u2010free Localized Molecular Orbitals"],"prefix":"10.1002","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3282-9759","authenticated-orcid":false,"given":"Alberto","family":"Fern\u00e1ndez\u2010Alarc\u00f3n","sequence":"first","affiliation":[{"name":"Department of Chemistry University at Buffalo State University of New York  Buffalo NY 14260-3000 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9392-877X","authenticated-orcid":false,"given":"Jochen","family":"Autschbach","sequence":"additional","affiliation":[{"name":"Department of Chemistry University at Buffalo State University of New York  Buffalo NY 14260-3000 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,11,14]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.1039\/df9623400007"},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/ijch.198000020"},{"key":"e_1_2_9_3_1","doi-asserted-by":"crossref","unstructured":"W. Kutzelnigg U. Fleischer M. Schindler The IGLO-Method: Ab\u2005Initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities in Deuterium and Shift Calculation Vol.\u200523 ofNMR Basic Principles and Progress P. Diehl E. Fluck H. Gunther R. Kosfeld J. Seelig (Eds.) Springer-Verlag Heidelberg Germany 1991 pp. 165\u2013262.","DOI":"10.1007\/978-3-642-75932-1_3"},{"key":"e_1_2_9_4_1","doi-asserted-by":"crossref","unstructured":"M. Kaupp M. B\u00fchl V.\u2005G. Malkin (Eds.) Calculation of NMR and EPR Parameters. Theory and Applications Wiley-VCH Weinheim 2004.","DOI":"10.1002\/3527601678"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.471789"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1574314"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1002\/cmr.a.10096"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/cmr.a.20136"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr960017t"},{"key":"e_1_2_9_10_1","first-page":"552","volume-title":"Relativistic effects on NMR chemical shifts in Relativistic electronic structure theory","author":"Kaupp M.","year":"2004"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0066-4103(09)06701-5"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr2002239"},{"key":"e_1_2_9_13_1","volume-title":"Relativistic quantum chemistry. The fundamental theory of molecular science","author":"Reiher M.","year":"2015"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7DT00117G"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC01960J"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.0c02256"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.organomet.1c00079"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.2289"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2021.113432"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1002\/hlca.201900278"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c03520"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1002\/ange.201403905"},{"key":"e_1_2_9_22_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201403905"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1139\/V09-100"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja108181y"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja4076277"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201502346"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.6b02180"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-20314-w"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.0c01263"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.32.296"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.32.300"},{"key":"e_1_2_9_32_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.456588"},{"key":"e_1_2_9_33_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1677859"},{"key":"e_1_2_9_34_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.35.457"},{"key":"e_1_2_9_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00544a007"},{"key":"e_1_2_9_36_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.51"},{"key":"e_1_2_9_37_1","doi-asserted-by":"publisher","DOI":"10.1039\/b804083d"},{"key":"e_1_2_9_38_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct400687b"},{"key":"e_1_2_9_39_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.474464"},{"key":"e_1_2_9_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja016284k"},{"key":"e_1_2_9_41_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2768363"},{"key":"e_1_2_9_42_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2905235"},{"key":"e_1_2_9_43_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.201100682"},{"key":"e_1_2_9_44_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.466059"},{"key":"e_1_2_9_45_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.478680"},{"key":"e_1_2_9_46_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1321310"},{"key":"e_1_2_9_47_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2013.796415"},{"key":"e_1_2_9_48_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-8545(02)00287-4"},{"key":"e_1_2_9_49_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268977400100711"},{"key":"e_1_2_9_50_1","unstructured":"E.\u2005J. Baerends T. Ziegler A.\u2005J. Atkins J. Autschbach O. Baseggio D. Bashford A. B\u00e9rces F.\u2005M. Bickelhaupt C. Bo P.\u2005M. Boerrigter L. Cavallo C. Daul D.\u2005P. Chong D.\u2005V. Chulhai L. Deng R.\u2005M. Dickson J.\u2005M. Dieterich D.\u2005E. Ellis M. van Faassen L. Fan T.\u2005H. Fischer A. F\u00f6rster C.\u2005F. Guerra M. Franchini A. Ghysels A. Giammona S.\u2005J.\u2005A. van Gisbergen A. Goez A.\u2005W. G\u00f6tz J.\u2005A. Groeneveld O.\u2005V. Gritsenko M. Gr\u00fcning S. Gusarov F.\u2005E. Harris P. van\u2005den\u2005Hoek Z. Hu C.\u2005R. Jacob H. Jacobsen L. Jensen L. Joubert J.\u2005W. Kaminski G. van\u2005Kessel C. K\u00f6nig F. Kootstra A. Kovalenko M.\u2005V. Krykunov E. van\u2005Lenthe D.\u2005A. McCormack A. Michalak M. Mitoraj S. Morton J. Neugebauer V.\u2005P. Nicu L. Noodleman V.\u2005P. Osinga S. Patchkovskii M. Pavanello C.\u2005A. Peeples P.\u2005H.\u2005T. Philipsen D. Post C.\u2005C. Pye H. Ramanantoanina P. Ramos W. Ravenek J.\u2005I. Rodr\u00edguez P. Ros R. R\u00fcger P.\u2005R.\u2005T. Schipper D. Schl\u00fcns H. van\u2005Schoot G. Schreckenbach J.\u2005S. Seldenthuis M. Seth J.\u2005G. Snijders M. Sol\u00e0 M. Stener M. Swart D. Swerhone V. Tognetti G. te Velde P. Vernooijs L. Versluis L. Visscher O. Visser F. Wang T.\u2005A. Wesolowski E.\u2005M. van\u2005Wezenbeek G. Wiesenekker S.\u2005K. Wolff T.\u2005K. Woo A.\u2005L. Yakovlev ADF2022.1 SCM Theoretical Chemistry Vrije Universiteit Amsterdam The Netherlands https:\/\/www.scm.com."},{"key":"e_1_2_9_51_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp803180v"},{"key":"e_1_2_9_52_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)01201-9"},{"key":"e_1_2_9_53_1","doi-asserted-by":"publisher","DOI":"10.1007\/s002140050457"},{"key":"e_1_2_9_54_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00785"},{"key":"e_1_2_9_55_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3765(199801)4:1<118::AID-CHEM118>3.0.CO;2-6"},{"key":"e_1_2_9_56_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC02163A"},{"key":"e_1_2_9_57_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP05849A"},{"key":"e_1_2_9_58_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP04853F"},{"key":"e_1_2_9_59_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP02026C"},{"key":"e_1_2_9_60_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP01249K"},{"key":"e_1_2_9_61_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP06012G"},{"key":"e_1_2_9_62_1","first-page":"17","volume-title":"Chemical shift theory. Orbital symmetry and charge effects on chemical shifts in Recent advances in organic NMR spectroscopy","author":"Grutzner J. B.","year":"1987"},{"key":"e_1_2_9_63_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b00882"},{"key":"e_1_2_9_64_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP05934B"},{"key":"e_1_2_9_65_1","doi-asserted-by":"publisher","DOI":"10.1039\/c1dt11135c"},{"key":"e_1_2_9_66_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b01332"},{"key":"e_1_2_9_67_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201701537"},{"key":"e_1_2_9_68_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b12597"},{"key":"e_1_2_9_69_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00174"},{"key":"e_1_2_9_70_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b09934"},{"key":"e_1_2_9_71_1","first-page":"3","volume-title":"NMR Calculations for Paramagnetic Molecules and Metal Complexes in Annual Reports in Computational Chemistry","author":"Autschbach J.","year":"2015"},{"key":"e_1_2_9_72_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00462"},{"key":"e_1_2_9_73_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmr.2021.106939"},{"key":"e_1_2_9_74_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct2008507"}],"container-title":["ChemPhysChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.202200667","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/cphc.202200667","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/am-pdf\/10.1002\/cphc.202200667","content-type":"application\/pdf","content-version":"am","intended-application":"syndication"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.202200667","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T19:15:56Z","timestamp":1760382956000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cphc.202200667"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,11,14]]},"references-count":75,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2023,1,3]]}},"alternative-id":["10.1002\/cphc.202200667"],"URL":"https:\/\/doi.org\/10.1002\/cphc.202200667","archive":["Portico"],"relation":{},"ISSN":["1439-4235","1439-7641"],"issn-type":[{"value":"1439-4235","type":"print"},{"value":"1439-7641","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,11,14]]},"assertion":[{"value":"2022-09-02","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2022-11-14","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202200667"}}