{"id":"https://openalex.org/W3001462053","doi":"https://doi.org/10.1021/acs.jcim.9b01005","title":"A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies","display_name":"A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies","publication_year":2020,"publication_date":"2020-01-24","ids":{"openalex":"https://openalex.org/W3001462053","doi":"https://doi.org/10.1021/acs.jcim.9b01005","mag":"3001462053","pmid":"https://pubmed.ncbi.nlm.nih.gov/31977210"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b01005","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01005","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b01005","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b01005","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5068096619","display_name":"Maria Cecilia Barrera","orcid":"https://orcid.org/0000-0002-4554-375X"},"institutions":[{"id":"https://openalex.org/I181647926","display_name":"University of Strathclyde","ror":"https://ror.org/00n3w3b69","country_code":"GB","type":"education","lineage":["https://openalex.org/I181647926"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Maria Cecilia Barrera","raw_affiliation_strings":["Department of Chemical and Process Engineering, University of Strathclyde, Glasgow G1 1XJ, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-4554-375X","affiliations":[{"raw_affiliation_string":"Department of Chemical and Process Engineering, University of Strathclyde, Glasgow G1 1XJ, United Kingdom","institution_ids":["https://openalex.org/I181647926"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088123615","display_name":"Miguel Jorge","orcid":"https://orcid.org/0000-0003-3009-4725"},"institutions":[{"id":"https://openalex.org/I181647926","display_name":"University of Strathclyde","ror":"https://ror.org/00n3w3b69","country_code":"GB","type":"education","lineage":["https://openalex.org/I181647926"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Miguel Jorge","raw_affiliation_strings":["Department of Chemical and Process Engineering, University of Strathclyde, Glasgow G1 1XJ, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0003-3009-4725","affiliations":[{"raw_affiliation_string":"Department of Chemical and Process Engineering, University of Strathclyde, Glasgow G1 1XJ, United Kingdom","institution_ids":["https://openalex.org/I181647926"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5088123615"],"corresponding_institution_ids":["https://openalex.org/I181647926"],"apc_list":null,"apc_paid":null,"fwci":1.9467,"has_fulltext":true,"cited_by_count":22,"citation_normalized_percentile":{"value":0.85897714,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"60","issue":"3","first_page":"1352","last_page":"1367"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9995999932289124,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9995999932289124,"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/T10962","display_name":"Thermodynamic properties of mixtures","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10480","display_name":"Ionic liquids properties and applications","score":0.9965000152587891,"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/solvation","display_name":"Solvation","score":0.921228289604187},{"id":"https://openalex.org/keywords/dielectric","display_name":"Dielectric","score":0.6732361316680908},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6372331976890564},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.6271529793739319},{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.6266921758651733},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.6010466814041138},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.5867136120796204},{"id":"https://openalex.org/keywords/water-model","display_name":"Water model","score":0.4960714280605316},{"id":"https://openalex.org/keywords/polarization","display_name":"Polarization (electrochemistry)","score":0.46170833706855774},{"id":"https://openalex.org/keywords/enthalpy","display_name":"Enthalpy","score":0.4547847509384155},{"id":"https://openalex.org/keywords/enthalpy-of-vaporization","display_name":"Enthalpy of vaporization","score":0.4169846773147583},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3824835419654846},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3774474561214447},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.35171324014663696},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.3304547369480133},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.3271930515766144},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.277451753616333},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.17554166913032532},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11373496055603027},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.09234929084777832}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.921228289604187},{"id":"https://openalex.org/C133386390","wikidata":"https://www.wikidata.org/wiki/Q184996","display_name":"Dielectric","level":2,"score":0.6732361316680908},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6372331976890564},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.6271529793739319},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.6266921758651733},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.6010466814041138},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.5867136120796204},{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.4960714280605316},{"id":"https://openalex.org/C205049153","wikidata":"https://www.wikidata.org/wiki/Q2698605","display_name":"Polarization (electrochemistry)","level":2,"score":0.46170833706855774},{"id":"https://openalex.org/C3288061","wikidata":"https://www.wikidata.org/wiki/Q161064","display_name":"Enthalpy","level":2,"score":0.4547847509384155},{"id":"https://openalex.org/C60778519","wikidata":"https://www.wikidata.org/wiki/Q483538","display_name":"Enthalpy of vaporization","level":3,"score":0.4169846773147583},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3824835419654846},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3774474561214447},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.35171324014663696},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.3304547369480133},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3271930515766144},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.277451753616333},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17554166913032532},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11373496055603027},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09234929084777832}],"mesh":[{"descriptor_ui":"D000438","descriptor_name":"Alcohols","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000438","descriptor_name":"Alcohols","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000438","descriptor_name":"Alcohols","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.9b01005","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01005","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b01005","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:31977210","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31977210","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 modeling","raw_type":null},{"id":"pmh:oai:strathprints.strath.ac.uk:71382","is_oa":true,"landing_page_url":"https://strathprints.strath.ac.uk/view/author/1118321.html>","pdf_url":"https://strathprints.strath.ac.uk/71382/1/Barrera_Jorge_JCIM_2020_A_polarization_consistent_model_for_alcohols_to_predict_solvation_free_energies.pdf","source":{"id":"https://openalex.org/S4306402226","display_name":"Strathprints: The University of Strathclyde institutional repository (University of Strathclyde)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I181647926","host_organization_name":"University of Strathclyde","host_organization_lineage":["https://openalex.org/I181647926"],"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":null,"raw_type":"PeerReviewed"},{"id":"pmh:oai:pubmedcentral.nih.gov:7145284","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7145284","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.9b01005","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01005","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b01005","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.4099999964237213,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3001462053.pdf"},"referenced_works_count":100,"referenced_works":["https://openalex.org/W100464641","https://openalex.org/W153292298","https://openalex.org/W565037162","https://openalex.org/W579369450","https://openalex.org/W1526410915","https://openalex.org/W1548082219","https://openalex.org/W1553102726","https://openalex.org/W1697337825","https://openalex.org/W1975498927","https://openalex.org/W1984271832","https://openalex.org/W1984828398","https://openalex.org/W1988338211","https://openalex.org/W1989195611","https://openalex.org/W1993920079","https://openalex.org/W1995534977","https://openalex.org/W1996919868","https://openalex.org/W2000456051","https://openalex.org/W2002854658","https://openalex.org/W2008072422","https://openalex.org/W2010587930","https://openalex.org/W2010674626","https://openalex.org/W2019183592","https://openalex.org/W2021420660","https://openalex.org/W2021476245","https://openalex.org/W2021836666","https://openalex.org/W2024726841","https://openalex.org/W2025229221","https://openalex.org/W2027264295","https://openalex.org/W2030236538","https://openalex.org/W2031107710","https://openalex.org/W2031152349","https://openalex.org/W2031286325","https://openalex.org/W2033295202","https://openalex.org/W2033403616","https://openalex.org/W2034188986","https://openalex.org/W2035266068","https://openalex.org/W2037709112","https://openalex.org/W2039588355","https://openalex.org/W2042135563","https://openalex.org/W2043328360","https://openalex.org/W2043383571","https://openalex.org/W2045646743","https://openalex.org/W2047167085","https://openalex.org/W2049109496","https://openalex.org/W2049475242","https://openalex.org/W2049774453","https://openalex.org/W2052964160","https://openalex.org/W2053293614","https://openalex.org/W2057089150","https://openalex.org/W2057477511","https://openalex.org/W2058473676","https://openalex.org/W2059566793","https://openalex.org/W2060212880","https://openalex.org/W2062781237","https://openalex.org/W2063187261","https://openalex.org/W2066690664","https://openalex.org/W2067174909","https://openalex.org/W2067298490","https://openalex.org/W2069002738","https://openalex.org/W2070864912","https://openalex.org/W2071231667","https://openalex.org/W2073372228","https://openalex.org/W2076308231","https://openalex.org/W2078402834","https://openalex.org/W2081454243","https://openalex.org/W2081693079","https://openalex.org/W2081773466","https://openalex.org/W2087277033","https://openalex.org/W2087545194","https://openalex.org/W2091454857","https://openalex.org/W2092340449","https://openalex.org/W2092735708","https://openalex.org/W2101589741","https://openalex.org/W2107845890","https://openalex.org/W2114468256","https://openalex.org/W2127522551","https://openalex.org/W2128572087","https://openalex.org/W2130397204","https://openalex.org/W2140151763","https://openalex.org/W2147993766","https://openalex.org/W2150203814","https://openalex.org/W2151823004","https://openalex.org/W2155554859","https://openalex.org/W2158519240","https://openalex.org/W2168726049","https://openalex.org/W2287447491","https://openalex.org/W2313825326","https://openalex.org/W2318432067","https://openalex.org/W2320513108","https://openalex.org/W2326203395","https://openalex.org/W2478586269","https://openalex.org/W2562623285","https://openalex.org/W2565654246","https://openalex.org/W2595102191","https://openalex.org/W2767450355","https://openalex.org/W2904693377","https://openalex.org/W2912788531","https://openalex.org/W3104989274","https://openalex.org/W3105643282","https://openalex.org/W6695871661"],"related_works":["https://openalex.org/W2335570849","https://openalex.org/W2054160223","https://openalex.org/W2105451663","https://openalex.org/W2137956308","https://openalex.org/W1976298981","https://openalex.org/W4200530443","https://openalex.org/W1967532320","https://openalex.org/W2170876386","https://openalex.org/W2056305863","https://openalex.org/W2050281607"],"abstract_inverted_index":{"corrections":[0],"to":[1,7,31],"the":[2,10,55,58],"computed":[3],"properties":[4],"in":[5,44,74],"order":[6],"account":[8],"for":[9,24,57],"effects":[11],"of":[12,51,60,71,77],"polarization.":[13],"By":[14],"applying":[15],"this":[16],"new":[17,20],"paradigm,":[18],"a":[19,48,61,75],"united-atom":[21],"force":[22,65],"field":[23,66],"alcohols":[25],"is":[26,29],"developed":[27],"that":[28,67],"able":[30],"predict":[32,69],"both":[33],"pure":[34],"liquid":[35],"properties,":[36],"including":[37],"dielectric":[38],"constant,":[39],"and":[40],"solvation":[41,70],"free":[42],"energies":[43],"different":[45],"solvents":[46],"with":[47],"high":[49],"degree":[50],"accuracy.":[52],"This":[53],"paves":[54],"way":[56],"development":[59],"generic":[62],"classical":[63],"nonpolarizable":[64],"can":[68],"drug-like":[72],"molecules":[73],"variety":[76],"solvents.":[78]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":2}],"updated_date":"2026-05-22T06:13:13.366637","created_date":"2025-10-10T00:00:00"}