{"id":"https://openalex.org/W2095646429","doi":"https://doi.org/10.1002/jcc.540140804","title":"Molecular dynamics of 18\u2010crown\u20106 complexes with alkali\u2013metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database","display_name":"Molecular dynamics of 18\u2010crown\u20106 complexes with alkali\u2013metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database","publication_year":1993,"publication_date":"1993-08-01","ids":{"openalex":"https://openalex.org/W2095646429","doi":"https://doi.org/10.1002/jcc.540140804","mag":"2095646429"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540140804","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140804","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":true,"oa_status":"green","oa_url":"https://ris.utwente.nl/ws/files/6767357/Leuwerink93molecular.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5097175930","display_name":"E.T.H. Leuwerink","orcid":null},"institutions":[{"id":"https://openalex.org/I94624287","display_name":"University of Twente","ror":"https://ror.org/006hf6230","country_code":"NL","type":"education","lineage":["https://openalex.org/I94624287"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"E.T.H. Leuwerink","raw_affiliation_strings":["Chemical Physics Laboratory, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands","Chemical Physics Laboratory, University of Twente, P. O. Box 217, 7500 AE Enschede, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Physics Laboratory, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands","institution_ids":["https://openalex.org/I94624287"]},{"raw_affiliation_string":"Chemical Physics Laboratory, University of Twente, P. O. Box 217, 7500 AE Enschede, The Netherlands","institution_ids":["https://openalex.org/I94624287"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056687206","display_name":"Sybolt Harkema","orcid":null},"institutions":[{"id":"https://openalex.org/I94624287","display_name":"University of Twente","ror":"https://ror.org/006hf6230","country_code":"NL","type":"education","lineage":["https://openalex.org/I94624287"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"S. Harkema","raw_affiliation_strings":["Chemical Physics Laboratory, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands","Chemical Physics Laboratory, University of Twente, P. O. Box 217, 7500 AE Enschede, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Physics Laboratory, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands","institution_ids":["https://openalex.org/I94624287"]},{"raw_affiliation_string":"Chemical Physics Laboratory, University of Twente, P. O. Box 217, 7500 AE Enschede, The Netherlands","institution_ids":["https://openalex.org/I94624287"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003124259","display_name":"W. J. Briels","orcid":"https://orcid.org/0000-0001-5426-697X"},"institutions":[{"id":"https://openalex.org/I94624287","display_name":"University of Twente","ror":"https://ror.org/006hf6230","country_code":"NL","type":"education","lineage":["https://openalex.org/I94624287"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"W.J. Briels","raw_affiliation_strings":["Chemical Physics Laboratory, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands","Chemical Physics Laboratory, University of Twente, P. O. Box 217, 7500 AE Enschede, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Physics Laboratory, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands","institution_ids":["https://openalex.org/I94624287"]},{"raw_affiliation_string":"Chemical Physics Laboratory, University of Twente, P. O. Box 217, 7500 AE Enschede, The Netherlands","institution_ids":["https://openalex.org/I94624287"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110206679","display_name":"D. Feil","orcid":null},"institutions":[{"id":"https://openalex.org/I94624287","display_name":"University of Twente","ror":"https://ror.org/006hf6230","country_code":"NL","type":"education","lineage":["https://openalex.org/I94624287"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"D. Feil","raw_affiliation_strings":["Chemical Physics Laboratory, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands","Chemical Physics Laboratory, University of Twente, P. O. Box 217, 7500 AE Enschede, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Physics Laboratory, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands","institution_ids":["https://openalex.org/I94624287"]},{"raw_affiliation_string":"Chemical Physics Laboratory, University of Twente, P. O. Box 217, 7500 AE Enschede, The Netherlands","institution_ids":["https://openalex.org/I94624287"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5097175930"],"corresponding_institution_ids":["https://openalex.org/I94624287"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.6815,"has_fulltext":true,"cited_by_count":21,"citation_normalized_percentile":{"value":0.82792627,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"14","issue":"8","first_page":"899","last_page":"906"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10532","display_name":"Molecular Sensors and Ion Detection","score":0.9998999834060669,"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/T10532","display_name":"Molecular Sensors and Ion Detection","score":0.9998999834060669,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"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/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/alkali-metal","display_name":"Alkali metal","score":0.8121289610862732},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6822212934494019},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6442440748214722},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.6242613196372986},{"id":"https://openalex.org/keywords/crown-ether","display_name":"Crown ether","score":0.6049259901046753},{"id":"https://openalex.org/keywords/urea","display_name":"Urea","score":0.601610004901886},{"id":"https://openalex.org/keywords/metal","display_name":"Metal","score":0.4598579704761505},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4392983913421631},{"id":"https://openalex.org/keywords/solid-state","display_name":"Solid-state","score":0.4291679263114929},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.382647305727005},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3577219843864441},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.2202482521533966},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.16726863384246826},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.09887507557868958}],"concepts":[{"id":"https://openalex.org/C198091228","wikidata":"https://www.wikidata.org/wiki/Q19557","display_name":"Alkali metal","level":2,"score":0.8121289610862732},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6822212934494019},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6442440748214722},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.6242613196372986},{"id":"https://openalex.org/C2777255693","wikidata":"https://www.wikidata.org/wiki/Q410125","display_name":"Crown ether","level":3,"score":0.6049259901046753},{"id":"https://openalex.org/C2780365088","wikidata":"https://www.wikidata.org/wiki/Q48318","display_name":"Urea","level":2,"score":0.601610004901886},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.4598579704761505},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4392983913421631},{"id":"https://openalex.org/C107814960","wikidata":"https://www.wikidata.org/wiki/Q611957","display_name":"Solid-state","level":2,"score":0.4291679263114929},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.382647305727005},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3577219843864441},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.2202482521533966},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.16726863384246826},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.09887507557868958}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.540140804","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140804","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"},{"id":"pmh:oai:ris.utwente.nl:openaire/8950f6b9-b8b3-4305-a682-77db88a723f9","is_oa":true,"landing_page_url":"https://research.utwente.nl/en/publications/8950f6b9-b8b3-4305-a682-77db88a723f9","pdf_url":"https://ris.utwente.nl/ws/files/6767357/Leuwerink93molecular.pdf","source":{"id":"https://openalex.org/S4406922991","display_name":"University of Twente Research Information","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Leuwerink, F T H, Harkema, S, Briels, W J & Feil, D 1993, 'Molecular dynamics of 18-crown-6 complexes with alkali metal cations and urea-prediction of their conformations and comparison with data from the Cambridge Structural Database', Journal of computational chemistry, vol. 8, no. 14, pp. 899-906. https://doi.org/10.1002/jcc.540140804","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:ris.utwente.nl:openaire/8950f6b9-b8b3-4305-a682-77db88a723f9","is_oa":true,"landing_page_url":"https://research.utwente.nl/en/publications/8950f6b9-b8b3-4305-a682-77db88a723f9","pdf_url":"https://ris.utwente.nl/ws/files/6767357/Leuwerink93molecular.pdf","source":{"id":"https://openalex.org/S4406922991","display_name":"University of Twente Research Information","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Leuwerink, F T H, Harkema, S, Briels, W J & Feil, D 1993, 'Molecular dynamics of 18-crown-6 complexes with alkali metal cations and urea-prediction of their conformations and comparison with data from the Cambridge Structural Database', Journal of computational chemistry, vol. 8, no. 14, pp. 899-906. https://doi.org/10.1002/jcc.540140804","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2095646429.pdf","grobid_xml":"https://content.openalex.org/works/W2095646429.grobid-xml"},"referenced_works_count":18,"referenced_works":["https://openalex.org/W1970837422","https://openalex.org/W1977104435","https://openalex.org/W1985008899","https://openalex.org/W2024551896","https://openalex.org/W2030827454","https://openalex.org/W2039337052","https://openalex.org/W2041564252","https://openalex.org/W2042631654","https://openalex.org/W2045288781","https://openalex.org/W2053961970","https://openalex.org/W2060130346","https://openalex.org/W2067996359","https://openalex.org/W2080871860","https://openalex.org/W2085445770","https://openalex.org/W2106140689","https://openalex.org/W2124459711","https://openalex.org/W2155524113","https://openalex.org/W4235046024"],"related_works":["https://openalex.org/W2051255974","https://openalex.org/W2055498297","https://openalex.org/W2060227305","https://openalex.org/W2412007572","https://openalex.org/W2351982960","https://openalex.org/W2041998237","https://openalex.org/W2604713986","https://openalex.org/W2313478313","https://openalex.org/W2356913107","https://openalex.org/W4387029646"],"abstract_inverted_index":{"Abstract":[0],"Complexes":[1],"of":[2,68],"18\u2010crown\u20106":[3],"with":[4,27,47],"alkali\u2013metal":[5],"cations":[6],"(Na":[7],"+":[8,11,15],",":[9,12],"K":[10],"and":[13,18,62],"Rb":[14],"),":[16],"urea,":[17],"the":[19,28,40,50,55,60,63],"uncomplexed":[20],"crown":[21],"ether":[22],"were":[23],"studied":[24],"in":[25,39,57],"vacuo":[26],"molecular":[29],"dynamics":[30],"method.":[31],"Conformational":[32],"data":[33],"from":[34,42,49],"these":[35],"calculations":[36],"(simulation":[37],"times":[38],"range":[41],"6\u201315":[43],"ns)":[44],"was":[45],"compared":[46],"information":[48],"Cambridge":[51],"Structural":[52],"Database.":[53],"Despite":[54],"differences":[56],"condition":[58],"between":[59],"simulations":[61],"solid":[64],"state,":[65],"a":[66],"number":[67],"interesting":[69],"similarities":[70],"are":[71],"observed.":[72],"\u00a9":[73],"1993":[74],"John":[75],"Wiley":[76],"&":[77],"Sons,":[78],"Inc.":[79]},"counts_by_year":[{"year":2018,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-07-02T09:51:11.867554","created_date":"2025-10-10T00:00:00"}