{"id":"https://openalex.org/W1975568402","doi":"https://doi.org/10.1021/ci000041e","title":"Modeling Diamagnetic and Magnetooptic Properties of Organic Compounds with the TOSS-MODE Approach","display_name":"Modeling Diamagnetic and Magnetooptic Properties of Organic Compounds with the TOSS-MODE Approach","publication_year":2000,"publication_date":"2000-09-13","ids":{"openalex":"https://openalex.org/W1975568402","doi":"https://doi.org/10.1021/ci000041e","mag":"1975568402","pmid":"https://pubmed.ncbi.nlm.nih.gov/11128097"},"language":"en","primary_location":{"id":"doi:10.1021/ci000041e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci000041e","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5042185860","display_name":"Ernesto Estrada","orcid":"https://orcid.org/0000-0002-3066-7418"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]},{"id":"https://openalex.org/I3018837529","display_name":"Universidad Central \"Marta Abreu\" de las Villas (UCLV)","ror":"https://ror.org/01cdy6h50","country_code":"CU","type":"education","lineage":["https://openalex.org/I3018837529"]}],"countries":["CU","ES"],"is_corresponding":true,"raw_author_name":"Ernesto Estrada","raw_affiliation_strings":["Department of Organic Chemistry, Faculty Pharmacy, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain, GMIXON, 848 Chemin du Carreyrat, 82000 Montauban, France, and Central University of Las Villas, Santa Clara 54830, Cuba"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Faculty Pharmacy, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain, GMIXON, 848 Chemin du Carreyrat, 82000 Montauban, France, and Central University of Las Villas, Santa Clara 54830, Cuba","institution_ids":["https://openalex.org/I200284239","https://openalex.org/I3018837529"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006197990","display_name":"Yaquel\u0131\u0301n Gutierrez","orcid":null},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]},{"id":"https://openalex.org/I3018837529","display_name":"Universidad Central \"Marta Abreu\" de las Villas (UCLV)","ror":"https://ror.org/01cdy6h50","country_code":"CU","type":"education","lineage":["https://openalex.org/I3018837529"]}],"countries":["CU","ES"],"is_corresponding":false,"raw_author_name":"Yaquelin Gutierrez","raw_affiliation_strings":["Department of Organic Chemistry, Faculty Pharmacy, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain, GMIXON, 848 Chemin du Carreyrat, 82000 Montauban, France, and Central University of Las Villas, Santa Clara 54830, Cuba"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Faculty Pharmacy, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain, GMIXON, 848 Chemin du Carreyrat, 82000 Montauban, France, and Central University of Las Villas, Santa Clara 54830, Cuba","institution_ids":["https://openalex.org/I200284239","https://openalex.org/I3018837529"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013497733","display_name":"Humberto Gonz\u00e1lez\u2010D\u00edaz","orcid":"https://orcid.org/0000-0002-9392-2797"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]},{"id":"https://openalex.org/I3018837529","display_name":"Universidad Central \"Marta Abreu\" de las Villas (UCLV)","ror":"https://ror.org/01cdy6h50","country_code":"CU","type":"education","lineage":["https://openalex.org/I3018837529"]}],"countries":["CU","ES"],"is_corresponding":false,"raw_author_name":"Humberto Gonz\u00e1lez","raw_affiliation_strings":["Department of Organic Chemistry, Faculty Pharmacy, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain, GMIXON, 848 Chemin du Carreyrat, 82000 Montauban, France, and Central University of Las Villas, Santa Clara 54830, Cuba"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Faculty Pharmacy, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain, GMIXON, 848 Chemin du Carreyrat, 82000 Montauban, France, and Central University of Las Villas, Santa Clara 54830, Cuba","institution_ids":["https://openalex.org/I200284239","https://openalex.org/I3018837529"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5042185860"],"corresponding_institution_ids":["https://openalex.org/I200284239","https://openalex.org/I3018837529"],"apc_list":null,"apc_paid":null,"fwci":2.009,"has_fulltext":false,"cited_by_count":53,"citation_normalized_percentile":{"value":0.85004965,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"40","issue":"6","first_page":"1386","last_page":"1399"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":0.9968000054359436,"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/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9944000244140625,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/diamagnetism","display_name":"Diamagnetism","score":0.9542429447174072},{"id":"https://openalex.org/keywords/magnetic-susceptibility","display_name":"Magnetic susceptibility","score":0.5707489252090454},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5216401219367981},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.47057077288627625},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3337574601173401},{"id":"https://openalex.org/keywords/magnetic-field","display_name":"Magnetic field","score":0.31433022022247314},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.13195252418518066},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1132051944732666},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.10047706961631775}],"concepts":[{"id":"https://openalex.org/C96026104","wikidata":"https://www.wikidata.org/wiki/Q201048","display_name":"Diamagnetism","level":3,"score":0.9542429447174072},{"id":"https://openalex.org/C16889073","wikidata":"https://www.wikidata.org/wiki/Q691463","display_name":"Magnetic susceptibility","level":2,"score":0.5707489252090454},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5216401219367981},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.47057077288627625},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3337574601173401},{"id":"https://openalex.org/C115260700","wikidata":"https://www.wikidata.org/wiki/Q11408","display_name":"Magnetic field","level":2,"score":0.31433022022247314},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13195252418518066},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1132051944732666},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.10047706961631775},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci000041e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci000041e","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:11128097","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11128097","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320325332","display_name":"Ministerio de Educaci\u00f3n y Cultura","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W54822236","https://openalex.org/W601170370","https://openalex.org/W623814603","https://openalex.org/W1488799823","https://openalex.org/W1605965057","https://openalex.org/W1963655211","https://openalex.org/W1973272598","https://openalex.org/W1976251131","https://openalex.org/W1978407854","https://openalex.org/W1981077280","https://openalex.org/W1985592654","https://openalex.org/W1986521020","https://openalex.org/W1988517060","https://openalex.org/W1988602507","https://openalex.org/W2002503642","https://openalex.org/W2006913373","https://openalex.org/W2008573629","https://openalex.org/W2023276610","https://openalex.org/W2026607203","https://openalex.org/W2029641461","https://openalex.org/W2044210011","https://openalex.org/W2045396407","https://openalex.org/W2049112162","https://openalex.org/W2049267009","https://openalex.org/W2062388969","https://openalex.org/W2078259825","https://openalex.org/W2079647492","https://openalex.org/W2082753040","https://openalex.org/W2090188980","https://openalex.org/W2312851079","https://openalex.org/W2320438480","https://openalex.org/W2950209376","https://openalex.org/W3004762295","https://openalex.org/W3004880868","https://openalex.org/W3004984779","https://openalex.org/W3005051657","https://openalex.org/W4254177910"],"related_works":["https://openalex.org/W2093161523","https://openalex.org/W2002241305","https://openalex.org/W2014385068","https://openalex.org/W2517360803","https://openalex.org/W3207345021","https://openalex.org/W2084751239","https://openalex.org/W2560788317","https://openalex.org/W2019089854","https://openalex.org/W3203830874","https://openalex.org/W2010840978"],"abstract_inverted_index":{"The":[0,37,53,106,136],"topological":[1],"substructural":[2],"molecular":[3],"design":[4],"(TOSS-MODE)":[5],"approach":[6,84],"is":[7,97],"used":[8,74],"to":[9,87],"describe":[10],"the":[11,50,57,82,89,100,120,140],"diamagnetic":[12,90],"susceptibility":[13,91],"of":[14,21,39,56,67,69,93,102,109,139],"organic":[15,110],"compounds.":[16,135],"Two":[17],"data":[18],"sets":[19,66,148],"composed":[20],"233":[22],"aliphatic":[23,132],"and":[24,44,133,155],"85":[25],"aromatic":[26,94,104,134],"compounds":[27,68,111],"were":[28,35,47,126,143],"studied":[29],"for":[30,128,149],"which":[31,96,150],"good":[32,151],"linear":[33,124],"correlations":[34,125,152],"found.":[36,159],"contributions":[38],"many":[40],"different":[41,70],"structural":[42],"fragments":[43],"atomic":[45],"groups":[46],"computed":[48],"by":[49,62,99,119,145],"current":[51,83],"approach.":[52,122],"predictive":[54,137],"ability":[55],"models":[58,141],"developed":[59,86],"was":[60,85,116],"tested":[61,144],"using":[63],"external":[64,146],"prediction":[65,147],"classes":[71],"than":[72],"those":[73],"in":[75,112,131],"training.":[76],"A":[77],"quantitative":[78],"model":[79],"based":[80],"on":[81],"compute":[88],"exaltation":[92],"compounds,":[95],"exemplified":[98],"study":[101],"polycyclic":[103],"hydrocarbons.":[105],"rotatory":[107],"power":[108],"a":[113],"magnetic":[114],"field":[115],"also":[117],"described":[118],"TOSS-MODE":[121],"Good":[123],"obtained":[127],"this":[129],"property":[130],"abilities":[138],"found":[142],"between":[153],"calculated":[154],"experimental":[156],"values":[157],"are":[158]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":6}],"updated_date":"2026-06-17T08:01:34.144755","created_date":"2025-10-10T00:00:00"}