{"id":"https://openalex.org/W2058636699","doi":"https://doi.org/10.1002/jcc.21185","title":"Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials","display_name":"Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials","publication_year":2008,"publication_date":"2008-12-17","ids":{"openalex":"https://openalex.org/W2058636699","doi":"https://doi.org/10.1002/jcc.21185","mag":"2058636699","pmid":"https://pubmed.ncbi.nlm.nih.gov/19090563"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.21185","doi":"https://doi.org/10.1002/jcc.21185","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.21185","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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"},"parent_works":[],"lineage":["https://openalex.org/W2058636699"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"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/A5102122465","display_name":"Shih\u2010Wei Chao","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I16733864","display_name":"National Taiwan University","ror":"https://ror.org/05bqach95","country_code":"TW","type":"education","lineage":["https://openalex.org/I16733864"]}],"countries":["TW"],"is_corresponding":false,"raw_author_name":"Shih\u2010Wei Chao","raw_affiliation_strings":["Institute of Applied Mechanics, National Taiwan University, Taipei 106, Taiwan, Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Applied Mechanics, National Taiwan University, Taipei 106, Taiwan, Republic of China","institution_ids":["https://openalex.org/I16733864"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057645208","display_name":"Arvin Huang-Te Li","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I16733864","display_name":"National Taiwan University","ror":"https://ror.org/05bqach95","country_code":"TW","type":"education","lineage":["https://openalex.org/I16733864"]}],"countries":["TW"],"is_corresponding":false,"raw_author_name":"Arvin Huang\u2010Te Li","raw_affiliation_strings":["Institute of Applied Mechanics, National Taiwan University, Taipei 106, Taiwan, Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Applied Mechanics, National Taiwan University, Taipei 106, Taiwan, Republic of China","institution_ids":["https://openalex.org/I16733864"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000538197","display_name":"Sheng Der Chao","orcid":"https://orcid.org/0000-0002-5896-6700","observed_orcids":["https://orcid.org/0000-0002-5896-6700"]},"institutions":[{"id":"https://openalex.org/I16733864","display_name":"National Taiwan University","ror":"https://ror.org/05bqach95","country_code":"TW","type":"education","lineage":["https://openalex.org/I16733864"]}],"countries":["TW"],"is_corresponding":true,"raw_author_name":"Sheng D. Chao","raw_affiliation_strings":["Institute of Applied Mechanics, National Taiwan University, Taipei 106, Taiwan, Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Applied Mechanics, National Taiwan University, Taipei 106, Taiwan, Republic of China","institution_ids":["https://openalex.org/I16733864"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5000538197"],"corresponding_institution_ids":["https://openalex.org/I16733864"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":1.0054,"has_fulltext":false,"cited_by_count":29,"citation_normalized_percentile":{"value":0.71650183,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":98},"biblio":{"volume":"30","issue":"12","first_page":"1839","last_page":"1849"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9419000148773193,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9419000148773193,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.047200001776218414,"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/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.006800000090152025,"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/methane-dimer","display_name":"methane dimer","score":0.9879999756813049},{"id":"https://openalex.org/keywords/intermolecular-interaction-energy","display_name":"intermolecular interaction energy","score":0.7630000114440918},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.8849999904632568},{"id":"https://openalex.org/keywords/ab-initio-intermolecular-potential","display_name":"ab initio intermolecular potential","score":0.7170000076293945},{"id":"https://openalex.org/keywords/counterpoise-correction","display_name":"counterpoise correction","score":0.6579999923706055},{"id":"https://openalex.org/keywords/mp2","display_name":"MP2","score":0.578000009059906},{"id":"https://openalex.org/keywords/ccsd-t","display_name":"CCSD(T)","score":0.9629999995231628},{"id":"https://openalex.org/keywords/complete-basis-set-extrapolation","display_name":"basis set extrapolation","score":0.7350000143051147},{"id":"https://openalex.org/keywords/radial-distribution-function","display_name":"radial distribution function","score":0.9399999976158142},{"id":"https://openalex.org/keywords/self-diffusion-coefficient","display_name":"self-diffusion coefficient","score":0.8859999775886536},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.4350000023841858}],"concepts":[{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7423511147499084},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7027711272239685},{"id":"https://openalex.org/C19144061","wikidata":"https://www.wikidata.org/wiki/Q3262953","display_name":"Supermolecule","level":3,"score":0.6532073020935059},{"id":"https://openalex.org/C92664086","wikidata":"https://www.wikidata.org/wiki/Q4381739","display_name":"Counterpoise","level":4,"score":0.5985127091407776},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5919961929321289},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.5839215517044067},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.5416119694709778},{"id":"https://openalex.org/C22499117","wikidata":"https://www.wikidata.org/wiki/Q2253702","display_name":"Interaction energy","level":3,"score":0.5218157172203064},{"id":"https://openalex.org/C2779546866","wikidata":"https://www.wikidata.org/wiki/Q531306","display_name":"Dimer","level":2,"score":0.49392014741897583},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.47730860114097595},{"id":"https://openalex.org/C2776712067","wikidata":"https://www.wikidata.org/wiki/Q3707738","display_name":"Water dimer","level":4,"score":0.47195449471473694},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.46243298053741455},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4386407732963562},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.33061155676841736},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3028934597969055},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.20443865656852722},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.19351786375045776},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17242184281349182},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008697","descriptor_name":"Methane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019281","descriptor_name":"Dimerization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.21185","doi":"https://doi.org/10.1002/jcc.21185","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.21185","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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":"pmid:19090563","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19090563","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":"Journal of computational chemistry","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W324848098","https://openalex.org/W1504770578","https://openalex.org/W1645422644","https://openalex.org/W1965124846","https://openalex.org/W1971275758","https://openalex.org/W1974639419","https://openalex.org/W1983071109","https://openalex.org/W1987162285","https://openalex.org/W1990277472","https://openalex.org/W1992930636","https://openalex.org/W2000436715","https://openalex.org/W2002782616","https://openalex.org/W2004980301","https://openalex.org/W2016412673","https://openalex.org/W2019619321","https://openalex.org/W2020291572","https://openalex.org/W2021767732","https://openalex.org/W2023823892","https://openalex.org/W2027466368","https://openalex.org/W2027860277","https://openalex.org/W2028477313","https://openalex.org/W2030168405","https://openalex.org/W2031856796","https://openalex.org/W2043079366","https://openalex.org/W2044507210","https://openalex.org/W2044940178","https://openalex.org/W2046874500","https://openalex.org/W2049790503","https://openalex.org/W2050680296","https://openalex.org/W2051066917","https://openalex.org/W2055027904","https://openalex.org/W2056177922","https://openalex.org/W2059571424","https://openalex.org/W2064142965","https://openalex.org/W2064484346","https://openalex.org/W2069006374","https://openalex.org/W2092965355","https://openalex.org/W2107205644","https://openalex.org/W2147416487","https://openalex.org/W2148941593","https://openalex.org/W2767288762","https://openalex.org/W2885483166","https://openalex.org/W4244828383"],"related_works":["https://openalex.org/W2171284543","https://openalex.org/W2028477313","https://openalex.org/W2283000716","https://openalex.org/W4244828383","https://openalex.org/W2055027904","https://openalex.org/W2027860277","https://openalex.org/W2025353537","https://openalex.org/W1963866352","https://openalex.org/W2050909193","https://openalex.org/W2017328435"],"abstract_inverted_index":{"Intermolecular":[0],"interaction":[1],"energy":[2,23],"data":[3],"for":[4,26,119],"the":[5,40,50,77,108,144,148,154,175,182,197,200,206,215,221],"methane":[6,33,41],"dimer":[7,42,201],"have":[8],"been":[9],"calculated":[10,48],"at":[11,43,153,174],"a":[12,115,120,127,191,225],"spectroscopic":[13],"accuracy":[14],"and":[15,63,65,91,98,220],"employed":[16,81],"to":[17,75,88,143,180,195],"construct":[18],"an":[19],"ab":[20,183,207],"initio":[21,184,208],"potential":[22,37,151,169,185],"surface":[24],"(PES)":[25],"molecular":[27],"dynamics":[28],"(MD)":[29],"simulations":[30,204],"of":[31,39,122,129,147,199,228],"fluid":[32],"properties.":[34],"The":[35,134,150],"full":[36],"curves":[38,137,152],"12":[44],"symmetric":[45],"conformations":[46],"were":[47,71,160],"by":[49],"supermolecule":[51],"counterpoise-corrected":[52],"second-order":[53],"M\u00f8ller-Plesset":[54],"(MP2)":[55],"perturbation":[56],"theory.":[57],"Single-point":[58],"coupled":[59],"cluster":[60],"with":[61,141,171],"single":[62],"double":[64],"perturbative":[66],"triple":[67],"excitations":[68],"[CCSD(T)]":[69],"calculations":[70],"also":[72],"carried":[73],"out":[74],"calibrate":[76],"MP2":[78,135],"potentials.":[79],"We":[80],"Pople's":[82],"medium":[83],"size":[84],"basis":[85,95,156],"sets":[86,96],"[up":[87],"6-311++G(3df,":[89],"3pd)]":[90],"Dunning's":[92],"correlation":[93],"consistent":[94],"(cc-pVXZ":[97],"aug-cc-pVXZ,":[99],"X":[100],"=":[101],"D,":[102],"T,":[103],"Q).":[104],"For":[105],"each":[106],"conformer,":[107],"intermolecular":[109],"carbon-carbon":[110],"separation":[111],"was":[112,178],"sampled":[113],"in":[114,126],"step":[116],"0.1":[117],"A":[118,167],"range":[121,227],"3-9":[123],"A,":[124],"resulting":[125],"total":[128],"732":[130],"configuration":[131],"points":[132],"calculated.":[133],"binding":[136],"display":[138],"significant":[139],"anisotropy":[140],"respect":[142],"relative":[145],"orientations":[146],"dimer.":[149],"complete":[155],"set":[157],"(CBS)":[158],"limit":[159],"estimated":[161],"using":[162,205],"well-established":[163],"analytical":[164],"extrapolation":[165],"schemes.":[166],"4-site":[168],"model":[170,188],"sites":[172],"located":[173],"hydrogen":[176],"atoms":[177],"used":[179],"fit":[181],"data.":[186],"This":[187],"stems":[189],"from":[190],"hydrogen-hydrogen":[192],"repulsion":[193],"mechanism":[194],"explain":[196],"stability":[198],"structure.":[202],"MD":[203],"PES":[209],"show":[210],"quantitative":[211],"agreements":[212],"on":[213],"both":[214],"atom-wise":[216],"radial":[217],"distribution":[218],"functions":[219],"self-diffusion":[222],"coefficients":[223],"over":[224],"wide":[226],"experimental":[229],"conditions.":[230]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}