{"id":"https://openalex.org/W2280408231","doi":"https://doi.org/10.3390/computation4010003","title":"A Test of Various Partial Atomic Charge Models for Computations on Diheteroaryl Ketones and Thioketones","display_name":"A Test of Various Partial Atomic Charge Models for Computations on Diheteroaryl Ketones and Thioketones","publication_year":2016,"publication_date":"2016-01-19","ids":{"openalex":"https://openalex.org/W2280408231","doi":"https://doi.org/10.3390/computation4010003","mag":"2280408231"},"language":"en","primary_location":{"id":"doi:10.3390/computation4010003","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation4010003","pdf_url":"https://www.mdpi.com/2079-3197/4/1/3/pdf?version=1453201716","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2079-3197/4/1/3/pdf?version=1453201716","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5055095531","display_name":"Piotr Matczak","orcid":"https://orcid.org/0000-0002-5273-5768"},"institutions":[{"id":"https://openalex.org/I34250744","display_name":"University of \u0141\u00f3d\u017a","ror":"https://ror.org/05cq64r17","country_code":"PL","type":"education","lineage":["https://openalex.org/I34250744"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Piotr Matczak","raw_affiliation_strings":["Department of Theoretical and Structural Chemistry, Faculty of Chemistry, University of \u0141\u00f3d\u017a, Pomorska 163/165, Lodz 90-236, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Theoretical and Structural Chemistry, Faculty of Chemistry, University of \u0141\u00f3d\u017a, Pomorska 163/165, Lodz 90-236, Poland","institution_ids":["https://openalex.org/I34250744"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5055095531"],"corresponding_institution_ids":["https://openalex.org/I34250744"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":1.8434,"has_fulltext":true,"cited_by_count":26,"citation_normalized_percentile":{"value":0.85320111,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"4","issue":"1","first_page":"3","last_page":"3"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9987999796867371,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9987999796867371,"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"}},{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9986000061035156,"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/conformational-isomerism","display_name":"Conformational isomerism","score":0.8267134428024292},{"id":"https://openalex.org/keywords/partial-charge","display_name":"Partial charge","score":0.8159668445587158},{"id":"https://openalex.org/keywords/dipole","display_name":"Dipole","score":0.7259140014648438},{"id":"https://openalex.org/keywords/atomic-charge","display_name":"Atomic charge","score":0.7090073227882385},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.6742335557937622},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.6429156064987183},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5805083513259888},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.531362771987915},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5213464498519897},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5133723020553589},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.4148298501968384},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.329595685005188},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2852858304977417},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.23724961280822754},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.21995246410369873},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.1411440074443817},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1145731508731842}],"concepts":[{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.8267134428024292},{"id":"https://openalex.org/C12892243","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Partial charge","level":3,"score":0.8159668445587158},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.7259140014648438},{"id":"https://openalex.org/C2993467848","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Atomic charge","level":3,"score":0.7090073227882385},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.6742335557937622},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.6429156064987183},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5805083513259888},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.531362771987915},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5213464498519897},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5133723020553589},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4148298501968384},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.329595685005188},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2852858304977417},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.23724961280822754},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.21995246410369873},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.1411440074443817},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1145731508731842},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.3390/computation4010003","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation4010003","pdf_url":"https://www.mdpi.com/2079-3197/4/1/3/pdf?version=1453201716","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:cb10eadff2ef420ea4afaa4365888454","is_oa":false,"landing_page_url":"https://doaj.org/article/cb10eadff2ef420ea4afaa4365888454","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation, Vol 4, Iss 1, p 3 (2016)","raw_type":"article"},{"id":"pmh:oai:mdpi.com:/2079-3197/4/1/3/","is_oa":true,"landing_page_url":"https://dx.doi.org/10.3390/computation4010003","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation; Volume 4; Issue 1; Pages: 3","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/computation4010003","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation4010003","pdf_url":"https://www.mdpi.com/2079-3197/4/1/3/pdf?version=1453201716","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.6299999952316284,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320326815","display_name":"Infrastruktura PL-Grid","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2280408231.pdf","grobid_xml":"https://content.openalex.org/works/W2280408231.grobid-xml"},"referenced_works_count":51,"referenced_works":["https://openalex.org/W240945556","https://openalex.org/W1504770578","https://openalex.org/W1534882511","https://openalex.org/W1597773817","https://openalex.org/W1650728208","https://openalex.org/W1914811944","https://openalex.org/W1969616449","https://openalex.org/W1976161355","https://openalex.org/W1981080979","https://openalex.org/W1986647570","https://openalex.org/W1988091937","https://openalex.org/W1993383767","https://openalex.org/W2009496113","https://openalex.org/W2011810806","https://openalex.org/W2016874023","https://openalex.org/W2023271753","https://openalex.org/W2035369492","https://openalex.org/W2038533471","https://openalex.org/W2038767330","https://openalex.org/W2040210009","https://openalex.org/W2044940178","https://openalex.org/W2048825062","https://openalex.org/W2052339307","https://openalex.org/W2060689159","https://openalex.org/W2061248352","https://openalex.org/W2063432569","https://openalex.org/W2063592080","https://openalex.org/W2071955309","https://openalex.org/W2081923577","https://openalex.org/W2095348743","https://openalex.org/W2100228306","https://openalex.org/W2102537419","https://openalex.org/W2104061787","https://openalex.org/W2106542350","https://openalex.org/W2106583206","https://openalex.org/W2107029002","https://openalex.org/W2126548804","https://openalex.org/W2137056475","https://openalex.org/W2143981217","https://openalex.org/W2151334055","https://openalex.org/W2151804489","https://openalex.org/W2154558448","https://openalex.org/W2160562679","https://openalex.org/W2165809724","https://openalex.org/W2185372522","https://openalex.org/W2312188826","https://openalex.org/W2321762459","https://openalex.org/W2323403662","https://openalex.org/W2883197357","https://openalex.org/W4388166534","https://openalex.org/W6609232450"],"related_works":["https://openalex.org/W3094150687","https://openalex.org/W1972523491","https://openalex.org/W2028903039","https://openalex.org/W2006732314","https://openalex.org/W2008176592","https://openalex.org/W2400816139","https://openalex.org/W2604036686","https://openalex.org/W2146264089","https://openalex.org/W2280408231","https://openalex.org/W4399527441"],"abstract_inverted_index":{"The":[0,67,137,163],"effective":[1,187],"use":[2],"of":[3,20,36,41,59,107,110,131,139,154,175,189,198],"partial":[4,42,165],"atomic":[5,43,166],"charge":[6,22,44],"models":[7,40,51,69,101,117,150],"is":[8],"essential":[9],"for":[10,83,134,185],"such":[11],"purposes":[12,82],"in":[13,24,72,78,86,94,170,201],"molecular":[14,55,104,156],"computations":[15,188],"as":[16,126,128,203,205],"a":[17,25],"simplified":[18],"representation":[19],"global":[21],"distribution":[23],"molecule":[26],"and":[27,49,63,147,194],"predicting":[28],"its":[29],"conformational":[30,173],"behavior.":[31],"In":[32],"this":[33],"work,":[34],"ten":[35,68],"the":[37,54,80,84,89,95,103,108,111,123,129,140,144,152,155,160,172,176,186,196,199],"most":[38],"popular":[39],"are":[45,70,92,118],"taken":[46],"into":[47],"consideration,":[48],"these":[50,100,116],"operate":[52],"on":[53],"wave":[56],"functions/electron":[57],"densities":[58],"five":[60],"diheteroaryl":[61],"ketones":[62],"their":[64,76],"thiocarbonyl":[65],"analogs.":[66],"tested":[71],"order":[73],"to":[74,120],"assess":[75],"usefulness":[77],"achieving":[79],"aforementioned":[81],"compounds":[85,200],"title.":[87],"Therefore,":[88],"following":[90],"criteria":[91],"used":[93],"test:":[96],"(1)":[97],"how":[98],"accurately":[99],"reproduce":[102],"dipole":[105,157],"moments":[106,158],"conformers":[109,133],"investigated":[112,177],"compounds;":[113],"(2)":[114],"whether":[115],"able":[119],"correctly":[121],"determine":[122],"preferred":[124],"conformer":[125],"well":[127,204],"ordering":[130],"higher-energy":[132],"each":[135],"compound.":[136],"results":[138],"test":[141],"indicate":[142],"that":[143],"Merz-Kollman-Singh":[145],"(MKS)":[146],"Hu-Lu-Yang":[148],"(HLY)":[149],"approximate":[151],"magnitude":[153],"with":[159],"greatest":[161],"accuracy.":[162],"natural":[164],"charges":[167],"perform":[168],"best":[169],"determining":[171],"behavior":[174],"compounds.":[178,207],"These":[179],"findings":[180],"may":[181],"constitute":[182],"important":[183],"support":[184],"electrostatic":[190],"effects":[191],"occurring":[192],"within":[193],"between":[195],"molecules":[197],"question":[202],"similar":[206]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":1}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}