{"id":"https://openalex.org/W2952115353","doi":"https://doi.org/10.1021/ci970427y","title":"van der Waals Surface Graphs and the Shape of Small Rings","display_name":"van der Waals Surface Graphs and the Shape of Small Rings","publication_year":1998,"publication_date":"1998-08-08","ids":{"openalex":"https://openalex.org/W2952115353","doi":"https://doi.org/10.1021/ci970427y","mag":"2952115353"},"language":"en","primary_location":{"id":"doi:10.1021/ci970427y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci970427y","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","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":null,"display_name":"David C. Whitley","orcid":null},"institutions":[{"id":"https://openalex.org/I63072094","display_name":"University of Portsmouth","ror":"https://ror.org/03ykbk197","country_code":"GB","type":"education","lineage":["https://openalex.org/I63072094"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"David C. Whitley","raw_affiliation_strings":["School of Mathematical Studies and Centre for Molecular Design, Portsmouth University, Halpern House, Hampshire Terrace, Portsmouth PO1 2QF, UK"],"affiliations":[{"raw_affiliation_string":"School of Mathematical Studies and Centre for Molecular Design, Portsmouth University, Halpern House, Hampshire Terrace, Portsmouth PO1 2QF, UK","institution_ids":["https://openalex.org/I63072094"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I63072094"],"apc_list":null,"apc_paid":null,"fwci":0.9343,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.75722635,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"38","issue":"5","first_page":"906","last_page":"914"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11476","display_name":"Graph theory and applications","score":0.9904999732971191,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11476","display_name":"Graph theory and applications","score":0.9904999732971191,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11419","display_name":"Supramolecular Self-Assembly in Materials","score":0.9869999885559082,"subfield":{"id":"https://openalex.org/subfields/2502","display_name":"Biomaterials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12516","display_name":"Advanced Mathematical Theories and Applications","score":0.982200026512146,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.9026825428009033},{"id":"https://openalex.org/keywords/van-der-waals-surface","display_name":"Van der Waals surface","score":0.8399761915206909},{"id":"https://openalex.org/keywords/van-der-waals-radius","display_name":"Van der Waals radius","score":0.6966022253036499},{"id":"https://openalex.org/keywords/substructure","display_name":"Substructure","score":0.6744366884231567},{"id":"https://openalex.org/keywords/invariant","display_name":"Invariant (physics)","score":0.511092483997345},{"id":"https://openalex.org/keywords/van-der-waals-strain","display_name":"Van der Waals strain","score":0.5059968829154968},{"id":"https://openalex.org/keywords/surface","display_name":"Surface (topology)","score":0.4687528610229492},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.4399510622024536},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.43318164348602295},{"id":"https://openalex.org/keywords/spheres","display_name":"SPHERES","score":0.41853004693984985},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.41785502433776855},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.407073050737381},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3730102777481079},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.33188778162002563},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2824232578277588},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.2719208598136902}],"concepts":[{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.9026825428009033},{"id":"https://openalex.org/C33267525","wikidata":"https://www.wikidata.org/wiki/Q3977884","display_name":"Van der Waals surface","level":5,"score":0.8399761915206909},{"id":"https://openalex.org/C73683733","wikidata":"https://www.wikidata.org/wiki/Q166879","display_name":"Van der Waals radius","level":4,"score":0.6966022253036499},{"id":"https://openalex.org/C99679407","wikidata":"https://www.wikidata.org/wiki/Q56761637","display_name":"Substructure","level":2,"score":0.6744366884231567},{"id":"https://openalex.org/C190470478","wikidata":"https://www.wikidata.org/wiki/Q2370229","display_name":"Invariant (physics)","level":2,"score":0.511092483997345},{"id":"https://openalex.org/C125888099","wikidata":"https://www.wikidata.org/wiki/Q7913889","display_name":"Van der Waals strain","level":5,"score":0.5059968829154968},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.4687528610229492},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4399510622024536},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.43318164348602295},{"id":"https://openalex.org/C72422203","wikidata":"https://www.wikidata.org/wiki/Q7392545","display_name":"SPHERES","level":2,"score":0.41853004693984985},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.41785502433776855},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.407073050737381},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3730102777481079},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33188778162002563},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2824232578277588},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.2719208598136902},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C66938386","wikidata":"https://www.wikidata.org/wiki/Q633538","display_name":"Structural engineering","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci970427y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci970427y","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5699999928474426,"id":"https://metadata.un.org/sdg/11","display_name":"Sustainable cities and communities"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":10,"referenced_works":["https://openalex.org/W179966387","https://openalex.org/W622493998","https://openalex.org/W1538011504","https://openalex.org/W2029213117","https://openalex.org/W2038702914","https://openalex.org/W2070677923","https://openalex.org/W2125121216","https://openalex.org/W3004670478","https://openalex.org/W4213214460","https://openalex.org/W4249502354"],"related_works":["https://openalex.org/W4251736673","https://openalex.org/W2040181313","https://openalex.org/W1969178306","https://openalex.org/W2094068045","https://openalex.org/W1974033720","https://openalex.org/W2079679729","https://openalex.org/W2020200918","https://openalex.org/W2037763453","https://openalex.org/W2327769858","https://openalex.org/W2313553391"],"abstract_inverted_index":{"A":[0],"van":[1,12,25],"der":[2,13,26],"Waals":[3,14,27],"surface":[4,15],"graph":[5,8],"is":[6,30],"the":[7,11,20,23,44,52,64],"defined":[9],"on":[10],"of":[16,22,34,40,46,55,66],"a":[17,31,67,76],"molecule":[18],"by":[19],"intersections":[21],"atomic":[24],"spheres.":[28],"This":[29],"discrete":[32],"invariant":[33],"three-dimensional":[35,78],"molecular":[36],"shape.":[37],"Two":[38],"applications":[39],"these":[41],"graphs":[42],"to":[43,58],"study":[45],"small":[47],"ring":[48],"molecules":[49],"are":[50,61,70],"described:":[51],"basic":[53],"shapes":[54],"rings":[56],"up":[57],"order":[59],"six":[60],"classified,":[62],"and":[63],"results":[65],"substructure":[68],"search":[69],"analyzed,":[71],"indicating":[72],"how":[73],"substructures":[74],"with":[75],"specified":[77],"shape":[79],"may":[80],"be":[81],"identified.":[82]},"counts_by_year":[],"updated_date":"2026-04-23T09:07:50.710637","created_date":"2025-10-10T00:00:00"}