{"id":"https://openalex.org/W2125823089","doi":"https://doi.org/10.1002/jcc.540160509","title":"An empirical force field. II. Crystalline alkanes","display_name":"An empirical force field. II. Crystalline alkanes","publication_year":1995,"publication_date":"1995-05-01","ids":{"openalex":"https://openalex.org/W2125823089","doi":"https://doi.org/10.1002/jcc.540160509","mag":"2125823089"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160509","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160509","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/A5059638215","display_name":"Jan Dillen","orcid":"https://orcid.org/0000-0002-9664-2395"},"institutions":[{"id":"https://openalex.org/I69552723","display_name":"University of Pretoria","ror":"https://ror.org/00g0p6g84","country_code":"ZA","type":"education","lineage":["https://openalex.org/I69552723"]}],"countries":["ZA"],"is_corresponding":true,"raw_author_name":"Jan L. M. Dillen","raw_affiliation_strings":["Department of Chemistry, University of Pretoria, Pretoria 0002, Republic of South Africa","Department of Chemistry , University of Pretoria , Pretoria, 0002, Republic of South Africa"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Pretoria, Pretoria 0002, Republic of South Africa","institution_ids":["https://openalex.org/I69552723"]},{"raw_affiliation_string":"Department of Chemistry , University of Pretoria , Pretoria, 0002, Republic of South Africa","institution_ids":["https://openalex.org/I69552723"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5059638215"],"corresponding_institution_ids":["https://openalex.org/I69552723"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.9696,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.72268004,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"16","issue":"5","first_page":"610","last_page":"619"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9994000196456909,"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"}},"topics":[{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9994000196456909,"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"}},{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9980999827384949,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.9948999881744385,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/sublimation","display_name":"Sublimation (psychology)","score":0.7646265625953674},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.6746845841407776},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.6480109691619873},{"id":"https://openalex.org/keywords/enthalpy","display_name":"Enthalpy","score":0.6265937685966492},{"id":"https://openalex.org/keywords/lattice-vibration","display_name":"Lattice vibration","score":0.5673277974128723},{"id":"https://openalex.org/keywords/heat-capacity","display_name":"Heat capacity","score":0.546917736530304},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.44990074634552},{"id":"https://openalex.org/keywords/enthalpy-of-sublimation","display_name":"Enthalpy of sublimation","score":0.42084017395973206},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3973369598388672},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3670998811721802},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.3390849828720093},{"id":"https://openalex.org/keywords/condensed-matter-physics","display_name":"Condensed matter physics","score":0.2660612463951111},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.24713242053985596},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.08274480700492859}],"concepts":[{"id":"https://openalex.org/C58437636","wikidata":"https://www.wikidata.org/wiki/Q217249","display_name":"Sublimation (psychology)","level":2,"score":0.7646265625953674},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.6746845841407776},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.6480109691619873},{"id":"https://openalex.org/C3288061","wikidata":"https://www.wikidata.org/wiki/Q161064","display_name":"Enthalpy","level":2,"score":0.6265937685966492},{"id":"https://openalex.org/C2992750936","wikidata":"https://www.wikidata.org/wiki/Q186608","display_name":"Lattice vibration","level":3,"score":0.5673277974128723},{"id":"https://openalex.org/C60205243","wikidata":"https://www.wikidata.org/wiki/Q179388","display_name":"Heat capacity","level":2,"score":0.546917736530304},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44990074634552},{"id":"https://openalex.org/C190204305","wikidata":"https://www.wikidata.org/wiki/Q477945","display_name":"Enthalpy of sublimation","level":3,"score":0.42084017395973206},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3973369598388672},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3670998811721802},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3390849828720093},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.2660612463951111},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24713242053985596},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.08274480700492859},{"id":"https://openalex.org/C542102704","wikidata":"https://www.wikidata.org/wiki/Q183257","display_name":"Psychotherapist","level":1,"score":0.0},{"id":"https://openalex.org/C24169881","wikidata":"https://www.wikidata.org/wiki/Q186608","display_name":"Phonon","level":2,"score":0.0},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540160509","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160509","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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":52,"referenced_works":["https://openalex.org/W260087934","https://openalex.org/W578537691","https://openalex.org/W1513881378","https://openalex.org/W1591650523","https://openalex.org/W1595115393","https://openalex.org/W1973268203","https://openalex.org/W1973479264","https://openalex.org/W1976927672","https://openalex.org/W1977562442","https://openalex.org/W1986393175","https://openalex.org/W1987609909","https://openalex.org/W1992411422","https://openalex.org/W1993007154","https://openalex.org/W1998473741","https://openalex.org/W1998564475","https://openalex.org/W2001676859","https://openalex.org/W2005338856","https://openalex.org/W2008550911","https://openalex.org/W2018761744","https://openalex.org/W2024542181","https://openalex.org/W2026514793","https://openalex.org/W2032001035","https://openalex.org/W2037806386","https://openalex.org/W2038141960","https://openalex.org/W2041616519","https://openalex.org/W2043392456","https://openalex.org/W2048207742","https://openalex.org/W2051707493","https://openalex.org/W2053772658","https://openalex.org/W2062432162","https://openalex.org/W2064309703","https://openalex.org/W2067060970","https://openalex.org/W2073857491","https://openalex.org/W2077389159","https://openalex.org/W2080797700","https://openalex.org/W2082274170","https://openalex.org/W2085478435","https://openalex.org/W2088773803","https://openalex.org/W2089287939","https://openalex.org/W2094828918","https://openalex.org/W2121612798","https://openalex.org/W2128085719","https://openalex.org/W2133621311","https://openalex.org/W2170560995","https://openalex.org/W2320967414","https://openalex.org/W2321125459","https://openalex.org/W2329690295","https://openalex.org/W2330275827","https://openalex.org/W2952357070","https://openalex.org/W2953058298","https://openalex.org/W4234796926","https://openalex.org/W4250882655"],"related_works":["https://openalex.org/W2032863059","https://openalex.org/W1967021408","https://openalex.org/W2049493501","https://openalex.org/W2624004682","https://openalex.org/W4205251439","https://openalex.org/W2049391920","https://openalex.org/W1658498671","https://openalex.org/W2070594737","https://openalex.org/W4286561296","https://openalex.org/W2083534784"],"abstract_inverted_index":{"Abstract":[0],"The":[1],"EFF'93":[2],"force":[3],"field":[4],"is":[5],"used":[6],"to":[7,13],"study":[8],"crystalline":[9],"alkanes.":[10],"In":[11],"addition":[12],"detailed":[14],"molecular":[15],"geometries,":[16],"the":[17],"sublimation":[18],"enthalpy,":[19],"heat":[20],"capacity,":[21],"and":[22,33],"lattice":[23],"vibrations":[24],"for":[25],"a":[26],"number":[27],"of":[28],"saturated":[29],"hydrocarbons":[30],"are":[31],"reported":[32],"compared":[34],"with":[35],"experiment.":[36],"\u00a9":[37],"1995":[38],"by":[39],"John":[40],"Wiley":[41],"&":[42],"Sons,":[43],"Inc.":[44]},"counts_by_year":[{"year":2017,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}