{"id":"https://openalex.org/W2170436714","doi":"https://doi.org/10.1002/jcc.540150603","title":"Interaction between carbon dioxide and naphthalene: A molecular modeling approach","display_name":"Interaction between carbon dioxide and naphthalene: A molecular modeling approach","publication_year":1994,"publication_date":"1994-06-01","ids":{"openalex":"https://openalex.org/W2170436714","doi":"https://doi.org/10.1002/jcc.540150603","mag":"2170436714"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150603","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150603","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/A5070084189","display_name":"Paul Battersby","orcid":null},"institutions":[{"id":"https://openalex.org/I32394136","display_name":"Northumbria University","ror":"https://ror.org/049e6bc10","country_code":"GB","type":"education","lineage":["https://openalex.org/I32394136"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"P. Battersby","raw_affiliation_strings":["Department of Chemical and Life Sciences, University of Northumbria at Newcastle, Ellison Building, Newcastle upon Tyne, NE1 8ST, England"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Life Sciences, University of Northumbria at Newcastle, Ellison Building, Newcastle upon Tyne, NE1 8ST, England","institution_ids":["https://openalex.org/I32394136"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042045626","display_name":"John R. Dean","orcid":"https://orcid.org/0000-0001-5729-356X"},"institutions":[{"id":"https://openalex.org/I32394136","display_name":"Northumbria University","ror":"https://ror.org/049e6bc10","country_code":"GB","type":"education","lineage":["https://openalex.org/I32394136"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"J. R. Dean","raw_affiliation_strings":["Department of Chemical and Life Sciences, University of Northumbria at Newcastle, Ellison Building, Newcastle upon Tyne, NE1 8ST, England"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Life Sciences, University of Northumbria at Newcastle, Ellison Building, Newcastle upon Tyne, NE1 8ST, England","institution_ids":["https://openalex.org/I32394136"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113678196","display_name":"S. M. Hitchen","orcid":null},"institutions":[{"id":"https://openalex.org/I32394136","display_name":"Northumbria University","ror":"https://ror.org/049e6bc10","country_code":"GB","type":"education","lineage":["https://openalex.org/I32394136"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"S. M. Hitchen","raw_affiliation_strings":["Department of Chemical and Life Sciences, University of Northumbria at Newcastle, Ellison Building, Newcastle upon Tyne, NE1 8ST, England"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Life Sciences, University of Northumbria at Newcastle, Ellison Building, Newcastle upon Tyne, NE1 8ST, England","institution_ids":["https://openalex.org/I32394136"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046312052","display_name":"W. R. Tomlinson","orcid":null},"institutions":[{"id":"https://openalex.org/I32394136","display_name":"Northumbria University","ror":"https://ror.org/049e6bc10","country_code":"GB","type":"education","lineage":["https://openalex.org/I32394136"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"W. R. Tomlinson","raw_affiliation_strings":["Department of Chemical and Life Sciences, University of Northumbria at Newcastle, Ellison Building, Newcastle upon Tyne, NE1 8ST, England"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Life Sciences, University of Northumbria at Newcastle, Ellison Building, Newcastle upon Tyne, NE1 8ST, England","institution_ids":["https://openalex.org/I32394136"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111992474","display_name":"P. M. Myers","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"P. M. Myers","raw_affiliation_strings":["Phase Separations Ltd., Deeside Industrial Estate, Clwyd, Wales, CH5 2NU"],"affiliations":[{"raw_affiliation_string":"Phase Separations Ltd., Deeside Industrial Estate, Clwyd, Wales, CH5 2NU","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5042045626"],"corresponding_institution_ids":["https://openalex.org/I32394136"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.6712,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.84322503,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"15","issue":"6","first_page":"580","last_page":"587"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10480","display_name":"Ionic liquids properties and applications","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9973000288009644,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/supercritical-carbon-dioxide","display_name":"Supercritical carbon dioxide","score":0.892249345779419},{"id":"https://openalex.org/keywords/naphthalene","display_name":"Naphthalene","score":0.8898322582244873},{"id":"https://openalex.org/keywords/mindo","display_name":"MINDO","score":0.8134579062461853},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7316763401031494},{"id":"https://openalex.org/keywords/carbon-dioxide","display_name":"Carbon dioxide","score":0.6181235313415527},{"id":"https://openalex.org/keywords/solubility","display_name":"Solubility","score":0.600186288356781},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5299481153488159},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.49671489000320435},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.44877517223358154},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.42910951375961304},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.30401283502578735},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.25925692915916443}],"concepts":[{"id":"https://openalex.org/C134458231","wikidata":"https://www.wikidata.org/wiki/Q332582","display_name":"Supercritical carbon dioxide","level":3,"score":0.892249345779419},{"id":"https://openalex.org/C2779255514","wikidata":"https://www.wikidata.org/wiki/Q179724","display_name":"Naphthalene","level":2,"score":0.8898322582244873},{"id":"https://openalex.org/C2780649890","wikidata":"https://www.wikidata.org/wiki/Q16976492","display_name":"MINDO","level":3,"score":0.8134579062461853},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7316763401031494},{"id":"https://openalex.org/C530467964","wikidata":"https://www.wikidata.org/wiki/Q1997","display_name":"Carbon dioxide","level":2,"score":0.6181235313415527},{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.600186288356781},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5299481153488159},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.49671489000320435},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.44877517223358154},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.42910951375961304},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.30401283502578735},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.25925692915916443}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540150603","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150603","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":31,"referenced_works":["https://openalex.org/W30792185","https://openalex.org/W326349234","https://openalex.org/W1498235692","https://openalex.org/W1501372585","https://openalex.org/W1552183136","https://openalex.org/W1605716176","https://openalex.org/W1971048433","https://openalex.org/W1976954669","https://openalex.org/W1983404147","https://openalex.org/W1983819655","https://openalex.org/W1984376348","https://openalex.org/W1987451055","https://openalex.org/W1987966161","https://openalex.org/W1992902477","https://openalex.org/W1993584777","https://openalex.org/W1999123607","https://openalex.org/W2002373485","https://openalex.org/W2009012660","https://openalex.org/W2010951213","https://openalex.org/W2018905290","https://openalex.org/W2020292254","https://openalex.org/W2026198569","https://openalex.org/W2051849723","https://openalex.org/W2070446370","https://openalex.org/W2074864824","https://openalex.org/W2075125667","https://openalex.org/W2093233277","https://openalex.org/W2327557023","https://openalex.org/W2604060680","https://openalex.org/W2943808826","https://openalex.org/W4248197935"],"related_works":["https://openalex.org/W2040921954","https://openalex.org/W1970238355","https://openalex.org/W2029097933","https://openalex.org/W1560514446","https://openalex.org/W2170436714","https://openalex.org/W1628189326","https://openalex.org/W1544836360","https://openalex.org/W2137757070","https://openalex.org/W2037188877","https://openalex.org/W225902134"],"abstract_inverted_index":{"Abstract":[0],"The":[1,32,70],"formation":[2,37],"of":[3,22,26,38,58,72,74],"a":[4,15],"charge\u2010transfer":[5],"complex":[6,40,76],"between":[7],"carbon":[8,30,59],"dioxide":[9,60],"and":[10,54],"naphthalene":[11,27,64],"was":[12,52,65,77],"studied":[13,42],"using":[14,43,79],"molecular":[16],"modeling":[17],"program,":[18],"with":[19],"the":[20,24,36,39,46,55,75],"aim":[21],"studying":[23],"solubility":[25],"in":[28,35],"supercritical":[29],"dioxide.":[31],"orbitals":[33],"involved":[34],"were":[41],"MINDO/3":[44],"as":[45],"semi\u2010empirical":[47],"method.":[48],"A":[49],"solvent":[50],"cage":[51],"constructed,":[53],"maximum":[56],"number":[57],"molecules":[61],"to":[62,67],"surround":[63],"found":[66],"be":[68],"20.":[69],"heat":[71],"interaction":[73],"obtained":[78],"MINDO/3.":[80],"\u00a9":[81],"1994":[82],"by":[83],"John":[84],"Wiley":[85],"&":[86],"Sons,":[87],"Inc.":[88]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}