{"id":"https://openalex.org/W1975939894","doi":"https://doi.org/10.1002/(sici)1096-987x(19970715)18:9<1167::aid-jcc5>3.0.co;2-p","title":"Topological studies on IRC paths of X+H2?XH+H reactions","display_name":"Topological studies on IRC paths of X+H2?XH+H reactions","publication_year":1997,"publication_date":"1997-07-15","ids":{"openalex":"https://openalex.org/W1975939894","doi":"https://doi.org/10.1002/(sici)1096-987x(19970715)18:9<1167::aid-jcc5>3.0.co;2-p","mag":"1975939894"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19970715)18:9<1167::aid-jcc5>3.0.co;2-p","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970715)18:9<1167::aid-jcc5>3.0.co;2-p","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/A5110036523","display_name":"Shijun Zheng","orcid":"https://orcid.org/0000-0003-2572-2061"},"institutions":[{"id":"https://openalex.org/I94611258","display_name":"Hebei Normal University","ror":"https://ror.org/004rbbw49","country_code":"CN","type":"education","lineage":["https://openalex.org/I94611258"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Shijun Zheng","raw_affiliation_strings":["Department of Chemistry, Hebei Teachers' College, Shijiazhuang, 050091, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Hebei Teachers' College, Shijiazhuang, 050091, People's Republic of China","institution_ids":["https://openalex.org/I94611258"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025054573","display_name":"Lingpeng Meng","orcid":"https://orcid.org/0000-0003-0445-0749"},"institutions":[{"id":"https://openalex.org/I94611258","display_name":"Hebei Normal University","ror":"https://ror.org/004rbbw49","country_code":"CN","type":"education","lineage":["https://openalex.org/I94611258"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lingpeng Meng","raw_affiliation_strings":["Department of Chemistry, Hebei Teachers' College, Shijiazhuang, 050091, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Hebei Teachers' College, Shijiazhuang, 050091, People's Republic of China","institution_ids":["https://openalex.org/I94611258"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082027556","display_name":"Xin-Hua Cai","orcid":null},"institutions":[{"id":"https://openalex.org/I94611258","display_name":"Hebei Normal University","ror":"https://ror.org/004rbbw49","country_code":"CN","type":"education","lineage":["https://openalex.org/I94611258"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xinhua Cai","raw_affiliation_strings":["Department of Chemistry, Hebei Teachers' College, Shijiazhuang, 050091, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Hebei Teachers' College, Shijiazhuang, 050091, People's Republic of China","institution_ids":["https://openalex.org/I94611258"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012669721","display_name":"Zhenfeng Xu","orcid":null},"institutions":[{"id":"https://openalex.org/I94611258","display_name":"Hebei Normal University","ror":"https://ror.org/004rbbw49","country_code":"CN","type":"education","lineage":["https://openalex.org/I94611258"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhenfeng Xu","raw_affiliation_strings":["Department of Chemistry, Hebei Teachers' College, Shijiazhuang, 050091, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Hebei Teachers' College, Shijiazhuang, 050091, People's Republic of China","institution_ids":["https://openalex.org/I94611258"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103451004","display_name":"Xiao\u2010Yuan Fu","orcid":null},"institutions":[{"id":"https://openalex.org/I25254941","display_name":"Beijing Normal University","ror":"https://ror.org/022k4wk35","country_code":"CN","type":"education","lineage":["https://openalex.org/I25254941"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaoyuan Fu","raw_affiliation_strings":["Department of Chemistry, Beijing Normal University, Beijing, 100875, People's Republic of China","Department of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Beijing Normal University, Beijing, 100875, People's Republic of China","institution_ids":["https://openalex.org/I25254941"]},{"raw_affiliation_string":"Department of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China","institution_ids":["https://openalex.org/I25254941"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5110036523"],"corresponding_institution_ids":["https://openalex.org/I94611258"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.3261,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.52629018,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":95},"biblio":{"volume":"18","issue":"9","first_page":"1167","last_page":"1174"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9955000281333923,"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/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9955000281333923,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9933000206947327,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.988099992275238,"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/topology","display_name":"Topology (electrical circuits)","score":0.6794730424880981},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.570182204246521},{"id":"https://openalex.org/keywords/energy-profile","display_name":"Energy profile","score":0.5302474498748779},{"id":"https://openalex.org/keywords/path","display_name":"Path (computing)","score":0.4814409613609314},{"id":"https://openalex.org/keywords/potential-energy","display_name":"Potential energy","score":0.4476350247859955},{"id":"https://openalex.org/keywords/derivative","display_name":"Derivative (finance)","score":0.44728487730026245},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3882489800453186},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.36630502343177795},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.34758663177490234},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.32145482301712036},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3047146797180176},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.16487738490104675},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.14973005652427673},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.10568344593048096},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.09983396530151367}],"concepts":[{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.6794730424880981},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.570182204246521},{"id":"https://openalex.org/C82160515","wikidata":"https://www.wikidata.org/wiki/Q5377201","display_name":"Energy profile","level":3,"score":0.5302474498748779},{"id":"https://openalex.org/C2777735758","wikidata":"https://www.wikidata.org/wiki/Q817765","display_name":"Path (computing)","level":2,"score":0.4814409613609314},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.4476350247859955},{"id":"https://openalex.org/C111771559","wikidata":"https://www.wikidata.org/wiki/Q66295","display_name":"Derivative (finance)","level":2,"score":0.44728487730026245},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3882489800453186},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.36630502343177795},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.34758663177490234},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.32145482301712036},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3047146797180176},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.16487738490104675},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14973005652427673},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.10568344593048096},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.09983396530151367},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C106159729","wikidata":"https://www.wikidata.org/wiki/Q2294553","display_name":"Financial economics","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19970715)18:9<1167::aid-jcc5>3.0.co;2-p","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970715)18:9<1167::aid-jcc5>3.0.co;2-p","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":[{"score":0.8799999952316284,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":7,"referenced_works":["https://openalex.org/W1981353089","https://openalex.org/W2051469879","https://openalex.org/W2055468061","https://openalex.org/W2064040521","https://openalex.org/W2115829136","https://openalex.org/W3005057132","https://openalex.org/W3033987052"],"related_works":["https://openalex.org/W3129434438","https://openalex.org/W2040976523","https://openalex.org/W2981404172","https://openalex.org/W3039937056","https://openalex.org/W2084505539","https://openalex.org/W1573634880","https://openalex.org/W1970125334","https://openalex.org/W2027957118","https://openalex.org/W4390245091","https://openalex.org/W3132222881"],"abstract_inverted_index":{"Topological":[0],"properties":[1,114],"of":[2,24,34,45,52,65,71,94,115,130,140],"potential":[3,72,116],"energy":[4,73,117],"and":[5,47,82,118],"electronic":[6,119,141],"density":[7,120],"distribution":[8,121],"on":[9],"five":[10],"reaction":[11,36,53,78,124],"paths":[12,37],"X+H2\u2192XH+H":[13],"(X=H,":[14],"N,":[15],"HN,":[16],"H2C,":[17],"NC)":[18],"are":[19],"investigated":[20],"at":[21,49],"the":[22,32,35,43,50,60,63,68,77,83,92,102,112,123],"level":[23],"UMP2/6\u2013311G(d,p).":[25],"It":[26,97],"has":[27],"been":[28],"found":[29],"that":[30,105],"in":[31],"region":[33,64],"studied,":[38],"where":[39],"B(rc)|s>0":[40],"[B(rc)|s":[41],"is":[42,58,67,88,107],"product":[44],"\u03c1(rc)":[46],"\u22072\u03c1(rc)":[48],"point":[51,84,93],"process,":[54],"i.e.,":[55,80],"B(rc)|s=\u03c1(rc)\u22072":[56],"\u03c1(rc)]":[57],"basically":[59],"same":[61],"as":[62],"V\u2032(s)<0[V\u2032(s)":[66],"second":[69],"derivative":[70],"with":[74,85,91],"respect":[75],"to":[76],"coordinate,":[79],"V\u2032(s)=d2V/ds2],":[81],"maximum":[86],"B(rc)|s":[87],"almost":[89],"coincident":[90],"minimum":[95],"V\u2032(s).":[96],"can":[98],"be":[99,135],"concluded":[100],"from":[101],"calculated":[103],"results":[104],"there":[106],"a":[108],"good":[109],"correlation":[110],"between":[111],"topological":[113,138],"along":[122],"path.":[125],"The":[126],"structure":[127],"transition":[128],"state":[129],"such":[131],"collinear":[132],"reactions":[133],"may":[134],"determined":[136],"by":[137],"analysis":[139],"density.":[142],"\u00a9":[143],"1997":[144],"John":[145],"Wiley":[146],"&":[147],"Sons,":[148],"Inc.":[149],"J":[150],"Comput":[151],"Chem":[152],"18:":[153],"1167\u20131174":[154]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}