{"id":"https://openalex.org/W2011008223","doi":"https://doi.org/10.1021/ci00068a017","title":"Geometric requirements for reactivity: the simulation of access to reaction centers and the influence of atomic deformation on it","display_name":"Geometric requirements for reactivity: the simulation of access to reaction centers and the influence of atomic deformation on it","publication_year":1990,"publication_date":"1990-11-01","ids":{"openalex":"https://openalex.org/W2011008223","doi":"https://doi.org/10.1021/ci00068a017","mag":"2011008223"},"language":"en","primary_location":{"id":"doi:10.1021/ci00068a017","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00068a017","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":"https://openalex.org/A5059873743","display_name":"Fulvia Orsini","orcid":"https://orcid.org/0000-0003-4165-1398"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Fulvia Orsini","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5070893925","display_name":"Guido Sello","orcid":"https://orcid.org/0000-0003-2538-9107"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Guido Sello","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5059873743"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.05266734,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"30","issue":"4","first_page":"451","last_page":"457"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9412000179290771,"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":0.9412000179290771,"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/T12358","display_name":"Thermal and Kinetic Analysis","score":0.932200014591217,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9300000071525574,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/reactivity","display_name":"Reactivity (psychology)","score":0.7208805084228516},{"id":"https://openalex.org/keywords/deformation","display_name":"Deformation (meteorology)","score":0.640312135219574},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.3756387233734131},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.35947591066360474},{"id":"https://openalex.org/keywords/composite-material","display_name":"Composite material","score":0.0932285487651825},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.0751144289970398}],"concepts":[{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.7208805084228516},{"id":"https://openalex.org/C204366326","wikidata":"https://www.wikidata.org/wiki/Q3027650","display_name":"Deformation (meteorology)","level":2,"score":0.640312135219574},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3756387233734131},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.35947591066360474},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0932285487651825},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0751144289970398},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci00068a017","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00068a017","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":[{"id":"https://metadata.un.org/sdg/13","display_name":"Climate action","score":0.7200000286102295}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W3037142710","https://openalex.org/W4246450666","https://openalex.org/W4388998267","https://openalex.org/W2898370298","https://openalex.org/W4390401159","https://openalex.org/W2744391499","https://openalex.org/W3120461830","https://openalex.org/W4230250635","https://openalex.org/W3041790586"],"abstract_inverted_index":{"ADVERTISEMENT":[0],"RETURN":[1],"TO":[2],"ISSUEPREVArticleNEXTGeometric":[3],"requirements":[4],"for":[5,154],"reactivity:":[6],"the":[7,15,58,89,94,123,134,147,150,155,162,168],"simulation":[8],"of":[9,17,61,96,122],"access":[10,191],"to":[11,83,88],"reaction":[12],"centers":[13],"and":[14,23,71,76,105,149,166,182,184],"influence":[16],"atomic":[18],"deformation":[19],"on":[20,133,161],"itFulvia":[21],"Orsini":[22],"Guido":[24],"SelloCite":[25],"this:":[26],"J.":[27],"Chem.":[28],"Inf.":[29],"Comput.":[30],"Sci.":[31],"1990,":[32],"30,":[33],"4,":[34],"451\u2013457Publication":[35],"Date":[36],"(Print):November":[37],"1,":[38],"1990Publication":[39],"History":[40],"Published":[41],"online1":[42],"May":[43],"2002Published":[44],"inissue":[45],"1":[46],"November":[47,67],"1990https://pubs.acs.org/doi/10.1021/ci00068a017https://doi.org/10.1021/ci00068a017research-articleACS":[48],"PublicationsRequest":[49],"reuse":[50],"permissionsArticle":[51],"Views23Altmetric-Citations4LEARN":[52],"ABOUT":[53],"THESE":[54],"METRICSArticle":[55],"Views":[56],"are":[57,80,93],"COUNTER-compliant":[59],"sum":[60],"full":[62],"text":[63],"article":[64,128],"downloads":[65],"since":[66],"2008":[68],"(both":[69],"PDF":[70],"HTML)":[72],"across":[73],"all":[74],"institutions":[75],"individuals.":[77],"These":[78],"metrics":[79],"regularly":[81],"updated":[82,106],"reflect":[84],"usage":[85],"leading":[86],"up":[87],"last":[90],"few":[91],"days.Citations":[92],"number":[95],"other":[97],"articles":[98],"citing":[99],"this":[100],"article,":[101],"calculated":[102],"by":[103],"Crossref":[104,112],"daily.":[107],"Find":[108,158],"more":[109,159],"information":[110,160],"about":[111,146],"citation":[113],"counts.The":[114],"Altmetric":[115,163],"Attention":[116,164],"Score":[117,165],"is":[118,170],"a":[119,126,139],"quantitative":[120],"measure":[121],"attention":[124],"that":[125],"research":[127],"has":[129],"received":[130],"online.":[131],"Clicking":[132],"donut":[135],"icon":[136],"will":[137],"load":[138],"page":[140],"at":[141],"altmetric.com":[142],"with":[143,178],"additional":[144],"details":[145],"score":[148,169],"social":[151],"media":[152],"presence":[153],"given":[156],"article.":[157],"how":[167],"calculated.":[171],"Share":[172,187],"Add":[173],"toView":[174],"InAdd":[175],"Full":[176],"Text":[177],"ReferenceAdd":[179],"Description":[180],"ExportRISCitationCitation":[181],"abstractCitation":[183],"referencesMore":[185],"Options":[186],"onFacebookTwitterWechatLinked":[188],"InRedditEmail":[189],"Other":[190],"options":[192],"Get":[193],"e-Alerts":[194]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}