{"id":"https://openalex.org/W2078288941","doi":"https://doi.org/10.1002/(sici)1096-987x(19990115)20:1<91::aid-jcc10>3.0.co;2-c","title":"The DFT route to NMR chemical shifts","display_name":"The DFT route to NMR chemical shifts","publication_year":1999,"publication_date":"1999-01-15","ids":{"openalex":"https://openalex.org/W2078288941","doi":"https://doi.org/10.1002/(sici)1096-987x(19990115)20:1<91::aid-jcc10>3.0.co;2-c","mag":"2078288941"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19990115)20:1<91::aid-jcc10>3.0.co;2-c","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19990115)20:1<91::aid-jcc10>3.0.co;2-c","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5097085518","display_name":"Michael B\ufffdhl","orcid":null},"institutions":[{"id":"https://openalex.org/I202697423","display_name":"University of Zurich","ror":"https://ror.org/02crff812","country_code":"CH","type":"education","lineage":["https://openalex.org/I202697423"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Michael B\ufffdhl","raw_affiliation_strings":["Universita\u0308t Zu\u0308rich, Organisch-chemisches Institut, Winterthurerstr. 190, CH-8057 Zu\u0308rich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universita\u0308t Zu\u0308rich, Organisch-chemisches Institut, Winterthurerstr. 190, CH-8057 Zu\u0308rich, Switzerland","institution_ids":["https://openalex.org/I202697423"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089111876","display_name":"Martin Kaupp","orcid":"https://orcid.org/0000-0003-1582-2819"},"institutions":[{"id":"https://openalex.org/I4210088365","display_name":"Max Planck Institute for Solid State Research","ror":"https://ror.org/005bk2339","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210088365"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Martin Kaupp","raw_affiliation_strings":["Max-Planck-Institut fu\u0308r Festko\u0308rperforschung, Heisenbergstr. 1, D-70569 Stuttgart, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Max-Planck-Institut fu\u0308r Festko\u0308rperforschung, Heisenbergstr. 1, D-70569 Stuttgart, Germany","institution_ids":["https://openalex.org/I4210088365"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020053333","display_name":"Olga L. Malkina","orcid":"https://orcid.org/0000-0003-1044-3799"},"institutions":[{"id":"https://openalex.org/I147747303","display_name":"Institute of Chemistry of the Slovak Academy of Sciences","ror":"https://ror.org/02te3c603","country_code":"SK","type":"facility","lineage":["https://openalex.org/I147747303","https://openalex.org/I207624831"]},{"id":"https://openalex.org/I207624831","display_name":"Slovak Academy of Sciences","ror":"https://ror.org/03h7qq074","country_code":"SK","type":"government","lineage":["https://openalex.org/I207624831"]},{"id":"https://openalex.org/I4210111833","display_name":"Institute of Inorganic Chemistry of the Slovak Academy of Sciences","ror":"https://ror.org/01tpajh44","country_code":"SK","type":"facility","lineage":["https://openalex.org/I207624831","https://openalex.org/I4210111833"]}],"countries":["SK"],"is_corresponding":false,"raw_author_name":"Olga L. Malkina","raw_affiliation_strings":["Computing Center, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia","Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computing Center, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia","institution_ids":["https://openalex.org/I207624831"]},{"raw_affiliation_string":"Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia","institution_ids":["https://openalex.org/I147747303","https://openalex.org/I207624831","https://openalex.org/I4210111833"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5090659055","display_name":"Vladimir G. Malkin","orcid":"https://orcid.org/0000-0001-6568-3701"},"institutions":[{"id":"https://openalex.org/I147747303","display_name":"Institute of Chemistry of the Slovak Academy of Sciences","ror":"https://ror.org/02te3c603","country_code":"SK","type":"facility","lineage":["https://openalex.org/I147747303","https://openalex.org/I207624831"]},{"id":"https://openalex.org/I207624831","display_name":"Slovak Academy of Sciences","ror":"https://ror.org/03h7qq074","country_code":"SK","type":"government","lineage":["https://openalex.org/I207624831"]},{"id":"https://openalex.org/I4210111833","display_name":"Institute of Inorganic Chemistry of the Slovak Academy of Sciences","ror":"https://ror.org/01tpajh44","country_code":"SK","type":"facility","lineage":["https://openalex.org/I207624831","https://openalex.org/I4210111833"]}],"countries":["SK"],"is_corresponding":false,"raw_author_name":"Vladimir G. Malkin","raw_affiliation_strings":["Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia","institution_ids":["https://openalex.org/I147747303","https://openalex.org/I207624831","https://openalex.org/I4210111833"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":12.6607,"has_fulltext":false,"cited_by_count":272,"citation_normalized_percentile":{"value":0.99535128,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"20","issue":"1","first_page":"91","last_page":"105"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":0.9962000250816345,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.7488632798194885},{"id":"https://openalex.org/keywords/chemical-shift","display_name":"Chemical shift","score":0.7413740754127502},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6563875079154968},{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.6325331330299377},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5113796591758728},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4731375277042389},{"id":"https://openalex.org/keywords/endohedral-fullerene","display_name":"Endohedral fullerene","score":0.4185611605644226},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.36448174715042114},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.28432968258857727},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07615861296653748}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7488632798194885},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.7413740754127502},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6563875079154968},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.6325331330299377},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5113796591758728},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4731375277042389},{"id":"https://openalex.org/C45474811","wikidata":"https://www.wikidata.org/wiki/Q385413","display_name":"Endohedral fullerene","level":3,"score":0.4185611605644226},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.36448174715042114},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.28432968258857727},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07615861296653748}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19990115)20:1<91::aid-jcc10>3.0.co;2-c","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19990115)20:1<91::aid-jcc10>3.0.co;2-c","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":97,"referenced_works":["https://openalex.org/W67138927","https://openalex.org/W133574577","https://openalex.org/W566546129","https://openalex.org/W1539781747","https://openalex.org/W1654235462","https://openalex.org/W1965690040","https://openalex.org/W1965743611","https://openalex.org/W1970787059","https://openalex.org/W1976914831","https://openalex.org/W1979427123","https://openalex.org/W1980082342","https://openalex.org/W1984769451","https://openalex.org/W1989624786","https://openalex.org/W1989818406","https://openalex.org/W1990199547","https://openalex.org/W1991061109","https://openalex.org/W1992962610","https://openalex.org/W1993740057","https://openalex.org/W1994578074","https://openalex.org/W1994705493","https://openalex.org/W1997233979","https://openalex.org/W2001563105","https://openalex.org/W2001714582","https://openalex.org/W2004229084","https://openalex.org/W2004536404","https://openalex.org/W2005156316","https://openalex.org/W2005397594","https://openalex.org/W2005814686","https://openalex.org/W2007833519","https://openalex.org/W2008620956","https://openalex.org/W2008659071","https://openalex.org/W2010248660","https://openalex.org/W2011567583","https://openalex.org/W2012942946","https://openalex.org/W2013334636","https://openalex.org/W2014141953","https://openalex.org/W2014937986","https://openalex.org/W2017525461","https://openalex.org/W2018891930","https://openalex.org/W2021213857","https://openalex.org/W2021765857","https://openalex.org/W2022460947","https://openalex.org/W2023381900","https://openalex.org/W2024044281","https://openalex.org/W2025645101","https://openalex.org/W2026233987","https://openalex.org/W2026961388","https://openalex.org/W2028387318","https://openalex.org/W2031075452","https://openalex.org/W2033249379","https://openalex.org/W2034914331","https://openalex.org/W2035204141","https://openalex.org/W2035916812","https://openalex.org/W2036018704","https://openalex.org/W2041321224","https://openalex.org/W2041635979","https://openalex.org/W2041832005","https://openalex.org/W2042041345","https://openalex.org/W2043896634","https://openalex.org/W2045511196","https://openalex.org/W2047819443","https://openalex.org/W2051042089","https://openalex.org/W2054673704","https://openalex.org/W2055007226","https://openalex.org/W2057031644","https://openalex.org/W2059712812","https://openalex.org/W2060962014","https://openalex.org/W2063236971","https://openalex.org/W2063976112","https://openalex.org/W2064432449","https://openalex.org/W2068540639","https://openalex.org/W2069006374","https://openalex.org/W2070005238","https://openalex.org/W2077920464","https://openalex.org/W2080357481","https://openalex.org/W2080932011","https://openalex.org/W2082675122","https://openalex.org/W2084619794","https://openalex.org/W2090663380","https://openalex.org/W2093563913","https://openalex.org/W2111273339","https://openalex.org/W2111440759","https://openalex.org/W2131455531","https://openalex.org/W2135261637","https://openalex.org/W2136237371","https://openalex.org/W2143981217","https://openalex.org/W2146417842","https://openalex.org/W2153413295","https://openalex.org/W2164182087","https://openalex.org/W2165829458","https://openalex.org/W2165839289","https://openalex.org/W2169749575","https://openalex.org/W2768565525","https://openalex.org/W2951672535","https://openalex.org/W2952313771","https://openalex.org/W4245677282","https://openalex.org/W4250860500"],"related_works":["https://openalex.org/W2038663961","https://openalex.org/W2016023420","https://openalex.org/W1969178306","https://openalex.org/W4229082226","https://openalex.org/W2150857911","https://openalex.org/W4241994605","https://openalex.org/W2063085290","https://openalex.org/W2086895364","https://openalex.org/W2587744446","https://openalex.org/W2321366725"],"abstract_inverted_index":{"An":[0],"overview":[1],"is":[2],"given":[3],"of":[4,10,88,112],"the":[5,86,89,109,113],"recent":[6],"development":[7],"and":[8,30,35,57,62,97,103],"use":[9],"density":[11,23],"functional":[12,24],"methods":[13,27],"in":[14,83,92],"nuclear":[15],"magnetic":[16],"resonance":[17],"(NMR)":[18],"chemical-shift":[19],"calculations.":[20],"The":[21,50],"available":[22],"theory":[25],"(DFT)":[26],"are":[28,37,41],"discussed,":[29],"examples":[31],"for":[32,101,104],"their":[33],"validation":[34],"application":[36],"given.":[38],"Relativistic":[39],"effects":[40,78],"also":[42],"considered,":[43],"with":[44],"an":[45],"emphasis":[46],"on":[47,79],"spin\u2013orbit":[48,77],"coupling.":[49],"systems":[51,61],"discussed":[52],"range":[53],"from":[54],"transition-metal":[55],"complexes":[56],"clusters":[58],"via":[59],"biological":[60],"fullerenes":[63,102],"to":[64],"weakly":[65],"bound":[66],"van":[67],"der":[68],"Waals":[69],"molecules.":[70],"DFT":[71],"results":[72],"not":[73],"published":[74],"previously":[75],"comprise":[76],"31P":[80],"chemical":[81,99],"shifts":[82,100],"phosphorus":[84],"halides,":[85],"orientation":[87],"31P-shift":[90],"tensor":[91],"Ru4(PPh)(CO)13,":[93],"\u03b4(95Mo)":[94],"data,":[95],"13C":[96],"endohedral":[98],"C60H36,":[105],"as":[106,108],"well":[107],"shielding":[110],"surface":[111],"Ne2":[114],"molecule.":[115],"\u00a9":[116],"1999":[117,128],"John":[118],"Wiley":[119],"&":[120],"Sons,":[121],"Inc.":[122],"J":[123],"Comput":[124],"Chem":[125],"20:":[126],"91\u2013105,":[127]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":11},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":8},{"year":2016,"cited_by_count":10},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":15},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":6}],"updated_date":"2026-06-23T06:36:01.041984","created_date":"2025-10-10T00:00:00"}