{"id":"https://openalex.org/W2023329499","doi":"https://doi.org/10.1002/jcc.540140909","title":"New combining rules for rare gas van der waals parameters","display_name":"New combining rules for rare gas van der waals parameters","publication_year":1993,"publication_date":"1993-09-01","ids":{"openalex":"https://openalex.org/W2023329499","doi":"https://doi.org/10.1002/jcc.540140909","mag":"2023329499"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540140909","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140909","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/A5058171239","display_name":"Marvin Waldman","orcid":"https://orcid.org/0009-0008-2548-6402"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Marvin Waldman","raw_affiliation_strings":["Biosym Technologies, Inc., San Diego, California 92121"],"affiliations":[{"raw_affiliation_string":"Biosym Technologies, Inc., San Diego, California 92121","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5073150341","display_name":"A. T. Hagler","orcid":"https://orcid.org/0000-0002-7832-2136"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"A.T. Hagler","raw_affiliation_strings":["Biosym Technologies, Inc., San Diego, California 92121"],"affiliations":[{"raw_affiliation_string":"Biosym Technologies, Inc., San Diego, California 92121","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5073150341"],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":5.7625,"has_fulltext":false,"cited_by_count":392,"citation_normalized_percentile":{"value":0.96154422,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"14","issue":"9","first_page":"1077","last_page":"1084"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.9990000128746033,"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"}},"topics":[{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.9990000128746033,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9975000023841858,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.996399998664856,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.7381853461265564},{"id":"https://openalex.org/keywords/rare-gas","display_name":"Rare gas","score":0.660738468170166},{"id":"https://openalex.org/keywords/combining-rules","display_name":"Combining rules","score":0.5946321487426758},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5384402871131897},{"id":"https://openalex.org/keywords/current","display_name":"Current (fluid)","score":0.5206260085105896},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.39099642634391785},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3692784309387207},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.29184359312057495},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.24180588126182556},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.21450254321098328},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.1528317630290985},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.11487406492233276}],"concepts":[{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.7381853461265564},{"id":"https://openalex.org/C2994388031","wikidata":"https://www.wikidata.org/wiki/Q19609","display_name":"Rare gas","level":2,"score":0.660738468170166},{"id":"https://openalex.org/C2779764965","wikidata":"https://www.wikidata.org/wiki/Q25111329","display_name":"Combining rules","level":3,"score":0.5946321487426758},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5384402871131897},{"id":"https://openalex.org/C148043351","wikidata":"https://www.wikidata.org/wiki/Q4456944","display_name":"Current (fluid)","level":2,"score":0.5206260085105896},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.39099642634391785},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3692784309387207},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.29184359312057495},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24180588126182556},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.21450254321098328},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.1528317630290985},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.11487406492233276},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C94375191","wikidata":"https://www.wikidata.org/wiki/Q11205","display_name":"Arithmetic","level":1,"score":0.0},{"id":"https://openalex.org/C48372109","wikidata":"https://www.wikidata.org/wiki/Q3913","display_name":"Binary number","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540140909","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140909","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":24,"referenced_works":["https://openalex.org/W1508013266","https://openalex.org/W1580895611","https://openalex.org/W1988248750","https://openalex.org/W1991245175","https://openalex.org/W2010215499","https://openalex.org/W2016031061","https://openalex.org/W2018412583","https://openalex.org/W2023585673","https://openalex.org/W2030491123","https://openalex.org/W2030935884","https://openalex.org/W2040682323","https://openalex.org/W2042764631","https://openalex.org/W2051707493","https://openalex.org/W2053576280","https://openalex.org/W2060130346","https://openalex.org/W2061229568","https://openalex.org/W2078664850","https://openalex.org/W2081431207","https://openalex.org/W2100816704","https://openalex.org/W2155524113","https://openalex.org/W2162166182","https://openalex.org/W2483326189","https://openalex.org/W4229987253","https://openalex.org/W4240831670"],"related_works":["https://openalex.org/W2040570120","https://openalex.org/W2047382120","https://openalex.org/W2040682323","https://openalex.org/W4238400795","https://openalex.org/W2052536448","https://openalex.org/W2984412785","https://openalex.org/W2155741946","https://openalex.org/W2083730669","https://openalex.org/W1591586904","https://openalex.org/W2044059202"],"abstract_inverted_index":{"Abstract":[0],"New":[1],"combining":[2,27,51,66,77,95,116,127,138],"rules":[3,28,52,67,96],"are":[4,37,53,68],"proposed":[5],"for":[6,19,118,129,153],"the":[7,46,56,60,107,119,130,150,154],"well":[8],"depth,":[9],"\u03f5,":[10],"and":[11,34,70,143],"interaction":[12],"distance,":[13],"\u03c3,":[14],"describing":[15],"nonbonded":[16],"interatomic":[17],"forces":[18],"rare":[20,47,108,156],"gas":[21,109,157],"pair":[22],"interactions.":[23],"Concepts":[24],"underlying":[25],"current":[26,50],"applied":[29],"in":[30],"simulations":[31],"of":[32,65],"macromolecular":[33],"polymer":[35],"systems":[36],"shown":[38,73,90],"to":[39,75,83,92,148],"be":[40,146],"incompatible":[41],"with":[42,55],"experimental":[43,61,98],"data":[44],"on":[45],"gases.":[48],"The":[49],"compared":[54],"new":[57],"results":[58],"using":[59,102,140],"data.":[62,99],"Mathematical":[63],"properties":[64],"considered,":[69],"it":[71],"is":[72,88],"how":[74,91],"reduce":[76],"rule":[78,117,128,139],"formulas":[79],"from":[80],"a":[81,84,114,125,137],"two\u2010parameter":[82],"single\u2010parameter":[85],"problem.":[86],"It":[87],"also":[89],"graphically":[93],"analyze":[94],"against":[97],"We":[100],"demonstrate":[101,135],"this":[103],"analysis":[104],"technique":[105],"that":[106,136],"potentials":[110],"do":[111,123],"not":[112],"obey":[113],"single":[115,126],"\u03f5":[120,142,151],"parameter":[121],"but":[122],"follow":[124],"\u03c3":[131],"parameter.":[132],"Finally,":[133],"we":[134],"both":[141],"\u03c9":[144],"can":[145],"used":[147],"predict":[149],"parameters":[152],"mixed":[155],"pairs.":[158],"\u00a9":[159],"John":[160],"Wiley":[161],"&":[162],"Sons,":[163],"Inc.":[164]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":32},{"year":2024,"cited_by_count":28},{"year":2023,"cited_by_count":26},{"year":2022,"cited_by_count":38},{"year":2021,"cited_by_count":17},{"year":2020,"cited_by_count":26},{"year":2019,"cited_by_count":23},{"year":2018,"cited_by_count":23},{"year":2017,"cited_by_count":19},{"year":2016,"cited_by_count":11},{"year":2015,"cited_by_count":12},{"year":2014,"cited_by_count":12},{"year":2013,"cited_by_count":12},{"year":2012,"cited_by_count":4}],"updated_date":"2026-03-12T08:34:05.389933","created_date":"2025-10-10T00:00:00"}