{"id":"https://openalex.org/W2010178382","doi":"https://doi.org/10.1039/c4cp01682c","title":"Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of 199 Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations","display_name":"Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of 199 Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations","publication_year":2014,"publication_date":"2014-01-01","ids":{"openalex":"https://openalex.org/W2010178382","doi":"https://doi.org/10.1039/c4cp01682c","mag":"2010178382","pmid":"https://pubmed.ncbi.nlm.nih.gov/24916317"},"language":"en","primary_location":{"id":"doi:10.1039/c4cp01682c","doi":"https://doi.org/10.1039/c4cp01682c","is_oa":true,"landing_page_url":"https://doi.org/10.1039/c4cp01682c","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp01682c","source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Phys. Chem. Chem. Phys.","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp01682c","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5059764233","display_name":"Fahri Alkan","orcid":"https://orcid.org/0000-0002-4046-9044","observed_orcids":["https://orcid.org/0000-0002-4046-9044"]},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Fahri Alkan","raw_affiliation_strings":["Department of Chemistry and Biochemistry","Newark, USA","University of Delaware","Dept. of Chemistry and Biochemistry, University of Delaware, Newark, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry","institution_ids":[]},{"raw_affiliation_string":"Newark, USA","institution_ids":[]},{"raw_affiliation_string":"University of Delaware","institution_ids":["https://openalex.org/I86501945"]},{"raw_affiliation_string":"Dept. of Chemistry and Biochemistry, University of Delaware, Newark, USA","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5014890796","display_name":"Cecil R. Dybowski","orcid":"https://orcid.org/0000-0002-0557-8915","observed_orcids":["https://orcid.org/0000-0002-0557-8915"]},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"C. Dybowski","raw_affiliation_strings":["Department of Chemistry and Biochemistry","Newark, USA","University of Delaware","Dept. of Chemistry and Biochemistry, University of Delaware, Newark, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry","institution_ids":[]},{"raw_affiliation_string":"Newark, USA","institution_ids":[]},{"raw_affiliation_string":"University of Delaware","institution_ids":["https://openalex.org/I86501945"]},{"raw_affiliation_string":"Dept. of Chemistry and Biochemistry, University of Delaware, Newark, USA","institution_ids":["https://openalex.org/I86501945"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5014890796"],"corresponding_institution_ids":["https://openalex.org/I86501945"],"apc_list":null,"apc_paid":null,"fwci":1.8741,"has_fulltext":true,"cited_by_count":28,"citation_normalized_percentile":{"value":0.83644595,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":98},"biblio":{"volume":"16","issue":"27","first_page":"14298","last_page":"14308"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.7997999787330627,"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":0.7997999787330627,"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":0.15299999713897705,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.010499999858438969,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/chemical-shielding","display_name":"chemical shielding","score":0.5860000252723694},{"id":"https://openalex.org/keywords/cluster-size-effects","display_name":"cluster size effects","score":0.652999997138977},{"id":"https://openalex.org/keywords/frozen-core-approximation","display_name":"frozen core approximation","score":0.9179999828338623},{"id":"https://openalex.org/keywords/relativistic-effects","display_name":"relativistic effects","score":0.8389999866485596},{"id":"https://openalex.org/keywords/spin-orbit-coupling","display_name":"spin-orbit coupling","score":0.9309999942779541},{"id":"https://openalex.org/keywords/molecular-cluster-model","display_name":"molecular cluster model","score":0.42500001192092896}],"concepts":[{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.7811984419822693},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.6798609495162964},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.5942898392677307},{"id":"https://openalex.org/C2265751","wikidata":"https://www.wikidata.org/wiki/Q332007","display_name":"Electromagnetic shielding","level":2,"score":0.5621180534362793},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5600703358650208},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.48479264974594116},{"id":"https://openalex.org/C81263218","wikidata":"https://www.wikidata.org/wiki/Q7330289","display_name":"Relativistic quantum chemistry","level":2,"score":0.4626985192298889},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.45525842905044556},{"id":"https://openalex.org/C155281189","wikidata":"https://www.wikidata.org/wiki/Q3518150","display_name":"Tensor (intrinsic definition)","level":2,"score":0.42986708879470825},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.35597753524780273},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3549167513847351},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3534613251686096},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33758795261383057},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3261154890060425},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.24556899070739746},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.23918530344963074},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1039/c4cp01682c","doi":"https://doi.org/10.1039/c4cp01682c","is_oa":true,"landing_page_url":"https://doi.org/10.1039/c4cp01682c","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp01682c","source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Phys. Chem. Chem. Phys.","raw_type":"journal-article"},{"id":"pmid:24916317","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24916317","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical chemistry chemical physics : PCCP","raw_type":"Journal Article"},{"id":"pmh:oai:udspace.udel.edu:19716/17508","doi":null,"is_oa":true,"landing_page_url":"http://udspace.udel.edu/handle/19716/17508","pdf_url":"https://udspace.udel.edu/bitstreams/a4267ac5-04c7-4683-9f8a-021158244d3c/download","source":{"id":"https://openalex.org/S4377196565","display_name":"Library, Museums and Press - UDSpace (University of Delaware)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I86501945","host_organization_name":"University of Delaware","host_organization_lineage":["https://openalex.org/I86501945"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://pubs.rsc.org/en/journals/journalissues/cp#!recentarticles&amp;adv","raw_type":"Article"}],"best_oa_location":{"id":"doi:10.1039/c4cp01682c","doi":"https://doi.org/10.1039/c4cp01682c","is_oa":true,"landing_page_url":"https://doi.org/10.1039/c4cp01682c","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp01682c","source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Phys. Chem. Chem. Phys.","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1118631256","display_name":null,"funder_award_id":"CHE-0956006","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"},{"id":"https://openalex.org/G4588884446","display_name":"Experimental and Theoretical Investigation of Magnetic Resonance Properties of Spin1/2 Heavy-atom Nuclei","funder_award_id":"0956006","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2010178382.pdf","grobid_xml":"https://content.openalex.org/works/W2010178382.grobid-xml"},"referenced_works_count":69,"referenced_works":["https://openalex.org/W225004003","https://openalex.org/W627663119","https://openalex.org/W1498838436","https://openalex.org/W1521368972","https://openalex.org/W1554325132","https://openalex.org/W1963992267","https://openalex.org/W1967531579","https://openalex.org/W1969658041","https://openalex.org/W1974158537","https://openalex.org/W1974735275","https://openalex.org/W1978155268","https://openalex.org/W1978582878","https://openalex.org/W1979014711","https://openalex.org/W1983124765","https://openalex.org/W1983295029","https://openalex.org/W1987631313","https://openalex.org/W1987954443","https://openalex.org/W1989313744","https://openalex.org/W1991061109","https://openalex.org/W1991705008","https://openalex.org/W1994278897","https://openalex.org/W1999168113","https://openalex.org/W2007630827","https://openalex.org/W2008137550","https://openalex.org/W2012130053","https://openalex.org/W2013059614","https://openalex.org/W2016419769","https://openalex.org/W2024955117","https://openalex.org/W2026131682","https://openalex.org/W2026195773","https://openalex.org/W2026759131","https://openalex.org/W2030579236","https://openalex.org/W2030687437","https://openalex.org/W2031211188","https://openalex.org/W2033759834","https://openalex.org/W2036438832","https://openalex.org/W2037060427","https://openalex.org/W2039716886","https://openalex.org/W2043285876","https://openalex.org/W2050371727","https://openalex.org/W2050652551","https://openalex.org/W2053618235","https://openalex.org/W2055770627","https://openalex.org/W2063460132","https://openalex.org/W2074977271","https://openalex.org/W2076497837","https://openalex.org/W2078242175","https://openalex.org/W2080234211","https://openalex.org/W2082988460","https://openalex.org/W2085931678","https://openalex.org/W2086170974","https://openalex.org/W2086957099","https://openalex.org/W2094291753","https://openalex.org/W2095374362","https://openalex.org/W2096245698","https://openalex.org/W2096518176","https://openalex.org/W2112122735","https://openalex.org/W2126952850","https://openalex.org/W2135261637","https://openalex.org/W2141513757","https://openalex.org/W2150345533","https://openalex.org/W2151324716","https://openalex.org/W2156115804","https://openalex.org/W2166198169","https://openalex.org/W2766084777","https://openalex.org/W2798958312","https://openalex.org/W2949654223","https://openalex.org/W2950226919","https://openalex.org/W4240248176"],"related_works":["https://openalex.org/W2595721634","https://openalex.org/W2024955117","https://openalex.org/W2113627643","https://openalex.org/W2074977271","https://openalex.org/W2950481272","https://openalex.org/W2029997148","https://openalex.org/W1974735275","https://openalex.org/W4398221889","https://openalex.org/W2337183974","https://openalex.org/W6910372677"],"abstract_inverted_index":{"Calculations":[0],"of":[1,8,11,25,39,51,58,72,93,100,116,125,140],"the":[2,19,26,44,59,70,87,94,106,121,129,134],"nuclear":[3],"magnetic":[4],"resonance":[5],"chemical-shielding":[6,53,101],"tensors":[7],"a":[9,22,117],"suite":[10],"mercury-containing":[12],"materials":[13],"using":[14],"various":[15,35],"cluster":[16,108,118],"models":[17,30],"for":[18,28,32,97],"structures":[20],"provide":[21],"stringent":[23],"test":[24],"procedures":[27],"forming":[29],"and":[31,137],"calculation":[33],"with":[34,77,148],"methods.":[36],"The":[37,91,110],"inclusion":[38,124],"higher":[40],"co-ordination":[41],"shells":[42],"in":[43,128],"molecular":[45,107],"clusters":[46],"permits":[47],"quantum":[48],"chemical":[49],"calculations":[50,76],"(199)Hg":[52],"tensor":[54],"elements":[55],"within":[56,105],"3%":[57],"experimental":[60,149],"values.":[61],"We":[62],"show":[63],"that":[64,113],"it":[65],"is":[66,103],"possible":[67],"to":[68,119,144],"reduce":[69],"size":[71],"computationally":[73],"expensive":[74],"molecular-cluster":[75],"limited":[78],"effect":[79],"on":[80],"calculated":[81],"NMR":[82],"parameters":[83],"by":[84],"carefully":[85],"introducing":[86],"frozen":[88],"core":[89],"approximation.":[90],"importance":[92],"relativistic":[95,126],"Hamiltonian":[96,130],"accurate":[98],"predictions":[99],"values":[102],"demonstrated":[104],"approach.":[109],"results":[111],"demonstrate":[112],"careful":[114],"design":[115],"represent":[120],"solid-state":[122],"structure,":[123],"components":[127],"at":[131,133],"least":[132],"spin-orbit":[135],"level,":[136],"judicious":[138],"use":[139],"approximations":[141],"are":[142],"essential":[143],"obtain":[145],"good":[146],"agreement":[147],"results.":[150]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2023,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":2}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2016-06-24T00:00:00"}
