{"id":"https://openalex.org/W2095375069","doi":"https://doi.org/10.1002/jcc.540150504","title":"On the analytical calculation of van der Waals surfaces and volumes: Some numerical aspects","display_name":"On the analytical calculation of van der Waals surfaces and volumes: Some numerical aspects","publication_year":1994,"publication_date":"1994-05-01","ids":{"openalex":"https://openalex.org/W2095375069","doi":"https://doi.org/10.1002/jcc.540150504","mag":"2095375069"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150504","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150504","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/A5052429302","display_name":"Michel Petitjean","orcid":"https://orcid.org/0000-0002-1745-5402"},"institutions":[{"id":"https://openalex.org/I4210100761","display_name":"Laboratoire de Tribologie et Dynamique des Syst\u00e8mes","ror":"https://ror.org/015vtcw98","country_code":"FR","type":"facility","lineage":["https://openalex.org/I112936343","https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I154490720","https://openalex.org/I203339264","https://openalex.org/I203339264","https://openalex.org/I4210095849","https://openalex.org/I4210100761","https://openalex.org/I4210166914"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210124942","display_name":"Interfaces Traitements Organisation et Dynamique des Syst\u00e8mes","ror":"https://ror.org/03edms940","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210124942","https://openalex.org/I4210128300"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Michel Petitjean","raw_affiliation_strings":["ITODYS (Institut de Topologie et de Dynamique des Syste\u0300mes), (CNRS, UA34), 1 rue Guy de la Brosse, 75005 Paris","ITODYS (Institut de Topologie et de Dynamique des Syst\u00e8mes), (CNRS, UA34), 1 rue Guy de la Brosse, 75005 Paris"],"affiliations":[{"raw_affiliation_string":"ITODYS (Institut de Topologie et de Dynamique des Syste\u0300mes), (CNRS, UA34), 1 rue Guy de la Brosse, 75005 Paris","institution_ids":["https://openalex.org/I4210100761","https://openalex.org/I1294671590"]},{"raw_affiliation_string":"ITODYS (Institut de Topologie et de Dynamique des Syst\u00e8mes), (CNRS, UA34), 1 rue Guy de la Brosse, 75005 Paris","institution_ids":["https://openalex.org/I4210100761","https://openalex.org/I4210124942","https://openalex.org/I1294671590"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5052429302"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210100761","https://openalex.org/I4210124942"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.6449,"has_fulltext":false,"cited_by_count":101,"citation_normalized_percentile":{"value":0.90764791,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"15","issue":"5","first_page":"507","last_page":"523"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11520","display_name":"Advanced Thermodynamics and Statistical Mechanics","score":0.9962000250816345,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"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/T11520","display_name":"Advanced Thermodynamics and Statistical Mechanics","score":0.9962000250816345,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9954000115394592,"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/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9937000274658203,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.9197670221328735},{"id":"https://openalex.org/keywords/van-der-waals-radius","display_name":"Van der Waals radius","score":0.7574896812438965},{"id":"https://openalex.org/keywords/van-der-waals-surface","display_name":"Van der Waals surface","score":0.6825791001319885},{"id":"https://openalex.org/keywords/monte-carlo-method","display_name":"Monte Carlo method","score":0.5402147173881531},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5397075414657593},{"id":"https://openalex.org/keywords/spheres","display_name":"SPHERES","score":0.4815235733985901},{"id":"https://openalex.org/keywords/order","display_name":"Order (exchange)","score":0.451614648103714},{"id":"https://openalex.org/keywords/hard-spheres","display_name":"Hard spheres","score":0.4301265478134155},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.38068878650665283},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2403917908668518},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.21665501594543457},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2099212408065796},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.14649346470832825}],"concepts":[{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.9197670221328735},{"id":"https://openalex.org/C73683733","wikidata":"https://www.wikidata.org/wiki/Q166879","display_name":"Van der Waals radius","level":4,"score":0.7574896812438965},{"id":"https://openalex.org/C33267525","wikidata":"https://www.wikidata.org/wiki/Q3977884","display_name":"Van der Waals surface","level":5,"score":0.6825791001319885},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.5402147173881531},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5397075414657593},{"id":"https://openalex.org/C72422203","wikidata":"https://www.wikidata.org/wiki/Q7392545","display_name":"SPHERES","level":2,"score":0.4815235733985901},{"id":"https://openalex.org/C182306322","wikidata":"https://www.wikidata.org/wiki/Q1779371","display_name":"Order (exchange)","level":2,"score":0.451614648103714},{"id":"https://openalex.org/C99987037","wikidata":"https://www.wikidata.org/wiki/Q2435125","display_name":"Hard spheres","level":2,"score":0.4301265478134155},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.38068878650665283},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2403917908668518},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.21665501594543457},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2099212408065796},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.14649346470832825},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C10138342","wikidata":"https://www.wikidata.org/wiki/Q43015","display_name":"Finance","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540150504","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150504","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":23,"referenced_works":["https://openalex.org/W59526888","https://openalex.org/W1511364405","https://openalex.org/W1964346381","https://openalex.org/W1980060705","https://openalex.org/W1983022786","https://openalex.org/W1987910020","https://openalex.org/W1990846666","https://openalex.org/W2004360551","https://openalex.org/W2012304359","https://openalex.org/W2026866045","https://openalex.org/W2030841140","https://openalex.org/W2063831812","https://openalex.org/W2073494801","https://openalex.org/W2081208728","https://openalex.org/W2084040958","https://openalex.org/W2092169339","https://openalex.org/W2092804925","https://openalex.org/W2111018312","https://openalex.org/W2127609800","https://openalex.org/W2132456736","https://openalex.org/W2134729831","https://openalex.org/W4251388285","https://openalex.org/W4300640952"],"related_works":["https://openalex.org/W1969178306","https://openalex.org/W4251736673","https://openalex.org/W2040181313","https://openalex.org/W1974033720","https://openalex.org/W2079679729","https://openalex.org/W2094068045","https://openalex.org/W2020200918","https://openalex.org/W2022450294","https://openalex.org/W1675163217","https://openalex.org/W179966387"],"abstract_inverted_index":{"Abstract":[0],"A":[1],"fast":[2],"computer":[3],"algorithm":[4,46],"is":[5],"presented":[6,45],"for":[7],"complete":[8],"analytical":[9,19],"calculation":[10],"of":[11,35,49,63],"van":[12,38],"der":[13,39],"Waals":[14,40],"surfaces":[15,41,60],"and":[16,23,42,61],"volumes.":[17,43],"Connolly's":[18],"algorithms,":[20],"computing":[21],"second\u2010":[22],"third\u2010order":[24],"atomic":[25],"spheres":[26],"overlaps,":[27],"are":[28,66],"shown":[29],"to":[30],"give":[31],"insufficient":[32],"numerical":[33],"approximations":[34],"the":[36],"exact":[37],"The":[44],"computes":[47],"overlaps":[48],"any":[50],"order.":[51],"Practical":[52],"situations":[53],"frequently":[54],"involve":[55],"six\u2010order":[56],"overlaps.":[57],"Analytical":[58],"computed":[59],"volumes":[62],"63":[64],"chemicals":[65],"compared":[67],"with":[68],"Monte":[69],"Carlo":[70],"measured":[71],"values.":[72],"\u00a9":[73],"1994":[74],"by":[75],"John":[76],"Wiley":[77],"&":[78],"Sons,":[79],"Inc.":[80]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":6}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}