{"id":"https://openalex.org/W2200315848","doi":"https://doi.org/10.1021/ci0256485","title":"Prediction of Henry's Law Constants of Triazine Derived Herbicides from Quantum Chemical Continuum Solvation Models","display_name":"Prediction of Henry's Law Constants of Triazine Derived Herbicides from Quantum Chemical Continuum Solvation Models","publication_year":2003,"publication_date":"2003-06-20","ids":{"openalex":"https://openalex.org/W2200315848","doi":"https://doi.org/10.1021/ci0256485","mag":"2200315848","pmid":"https://pubmed.ncbi.nlm.nih.gov/12870915"},"language":"en","primary_location":{"id":"doi:10.1021/ci0256485","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0256485","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","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://americanae.aecid.es/americanae/es/registros/registro.do?tipoRegistro=MTD&idBib=3269966","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5004403240","display_name":"Eduardo J. Delgado","orcid":"https://orcid.org/0000-0002-8468-3835"},"institutions":[{"id":"https://openalex.org/I172787465","display_name":"University of Concepci\u00f3n","ror":"https://ror.org/0460jpj73","country_code":"CL","type":"education","lineage":["https://openalex.org/I172787465"]}],"countries":["CL"],"is_corresponding":true,"raw_author_name":"Eduardo J. Delgado","raw_affiliation_strings":["Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepci\u00f3n, Casilla 160-C, Concepci\u00f3n, Chile"],"affiliations":[{"raw_affiliation_string":"Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepci\u00f3n, Casilla 160-C, Concepci\u00f3n, Chile","institution_ids":["https://openalex.org/I172787465"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010990969","display_name":"Joel B. Alderete","orcid":"https://orcid.org/0000-0001-5880-6371"},"institutions":[{"id":"https://openalex.org/I172787465","display_name":"University of Concepci\u00f3n","ror":"https://ror.org/0460jpj73","country_code":"CL","type":"education","lineage":["https://openalex.org/I172787465"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Joel B. Alderete","raw_affiliation_strings":["Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepci\u00f3n, Casilla 160-C, Concepci\u00f3n, Chile"],"affiliations":[{"raw_affiliation_string":"Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepci\u00f3n, Casilla 160-C, Concepci\u00f3n, Chile","institution_ids":["https://openalex.org/I172787465"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5004403240"],"corresponding_institution_ids":["https://openalex.org/I172787465"],"apc_list":null,"apc_paid":null,"fwci":0.9418,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.72708467,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"43","issue":"4","first_page":"1226","last_page":"1230"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9970999956130981,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9970999956130981,"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.9878000020980835,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.930166482925415},{"id":"https://openalex.org/keywords/triazine","display_name":"Triazine","score":0.7469727993011475},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.6756348609924316},{"id":"https://openalex.org/keywords/henrys-law","display_name":"Henry's law","score":0.5796269774436951},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.5329545140266418},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.518726646900177},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.5124195218086243},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5037726759910583},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.4897956848144531},{"id":"https://openalex.org/keywords/gibbs-free-energy","display_name":"Gibbs free energy","score":0.4736156165599823},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.4274214506149292},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.34964054822921753},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.33355051279067993},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.32093334197998047},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.29656535387039185},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.23940420150756836},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09186559915542603}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.930166482925415},{"id":"https://openalex.org/C2776303721","wikidata":"https://www.wikidata.org/wiki/Q419563","display_name":"Triazine","level":2,"score":0.7469727993011475},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.6756348609924316},{"id":"https://openalex.org/C196616695","wikidata":"https://www.wikidata.org/wiki/Q285804","display_name":"Henry's law","level":3,"score":0.5796269774436951},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.5329545140266418},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.518726646900177},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5124195218086243},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5037726759910583},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.4897956848144531},{"id":"https://openalex.org/C146477669","wikidata":"https://www.wikidata.org/wiki/Q334631","display_name":"Gibbs free energy","level":2,"score":0.4736156165599823},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.4274214506149292},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.34964054822921753},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.33355051279067993},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.32093334197998047},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.29656535387039185},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.23940420150756836},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09186559915542603},{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.0},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D000704","descriptor_name":"Analysis of Variance","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000704","descriptor_name":"Analysis of Variance","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000704","descriptor_name":"Analysis of Variance","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005740","descriptor_name":"Gases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005740","descriptor_name":"Gases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005740","descriptor_name":"Gases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006540","descriptor_name":"Herbicides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006540","descriptor_name":"Herbicides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006540","descriptor_name":"Herbicides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011312","descriptor_name":"Pressure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011312","descriptor_name":"Pressure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011312","descriptor_name":"Pressure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","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":"D013816","descriptor_name":"Thermodynamics","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":"D014227","descriptor_name":"Triazines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014227","descriptor_name":"Triazines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014227","descriptor_name":"Triazines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014835","descriptor_name":"Volatilization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014835","descriptor_name":"Volatilization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014835","descriptor_name":"Volatilization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci0256485","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0256485","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"},{"id":"pmid:12870915","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12870915","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,"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 chemical information and computer sciences","raw_type":null},{"id":"pmh:oai:americanae.aecid.es:3269966","is_oa":true,"landing_page_url":"http://americanae.aecid.es/americanae/es/registros/registro.do?tipoRegistro=MTD&idBib=3269966","pdf_url":null,"source":{"id":"https://openalex.org/S4306400786","display_name":"Americanae (AECID Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:localhost:10533/174219","is_oa":true,"landing_page_url":"http://hdl.handle.net/10533/174219","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:americanae.aecid.es:3269966","is_oa":true,"landing_page_url":"http://americanae.aecid.es/americanae/es/registros/registro.do?tipoRegistro=MTD&idBib=3269966","pdf_url":null,"source":{"id":"https://openalex.org/S4306400786","display_name":"Americanae (AECID Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":9,"referenced_works":["https://openalex.org/W1963737263","https://openalex.org/W1998380792","https://openalex.org/W2003265591","https://openalex.org/W2032718131","https://openalex.org/W2048956434","https://openalex.org/W2053171802","https://openalex.org/W2075613930","https://openalex.org/W2103734924","https://openalex.org/W3205039858"],"related_works":["https://openalex.org/W2993932129","https://openalex.org/W2102099858","https://openalex.org/W2019405372","https://openalex.org/W2035616341","https://openalex.org/W1541749259","https://openalex.org/W2993944506","https://openalex.org/W2032807668","https://openalex.org/W2949712398","https://openalex.org/W2069379715","https://openalex.org/W2609682104"],"abstract_inverted_index":{"The":[0,26,39,62],"Henry's":[1,84],"law":[2,85],"constants":[3,86],"(H)":[4],"for":[5],"triazine":[6,89],"derived":[7,90],"herbicides":[8,91],"are":[9,24,64,99],"calculated":[10,43],"using":[11],"quantum":[12],"chemical":[13],"solvation":[14],"models,":[15],"SM2,":[16],"SM3,":[17],"PCM-DFT,":[18],"and":[19,21,73],"CPCM-DFT,":[20],"their":[22],"performances":[23],"discussed.":[25],"results":[27],"show":[28],"considerable":[29],"differences":[30,63],"in":[31,66],"performance":[32],"among":[33],"the":[34,45,52,59,69,83],"different":[35,70],"levels":[36],"of":[37,41,68,79,87],"theory.":[38],"values":[40,54,93],"H":[42],"by":[44],"semiempirical":[46],"methods":[47],"agree":[48],"much":[49],"better":[50],"with":[51],"experimental":[53],"than":[55],"those":[56],"obtained":[57],"at":[58],"DFT":[60],"level.":[61],"discussed":[65],"terms":[67],"contributions,":[71],"electrostatic":[72],"no-electrostatic,":[74],"to":[75],"Gibbs":[76],"free":[77],"energy":[78],"solvation.":[80],"In":[81],"addition,":[82],"some":[88],"whose":[92],"have":[94],"not":[95],"been":[96],"reported":[97],"earlier":[98],"predicted":[100],"as":[101],"well.":[102]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"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"}