{"id":"https://openalex.org/W2169760945","doi":"https://doi.org/10.1021/jp057017u","title":"Polarization and Charge-Transfer Effects in Aqueous Solution via Ab Initio QM/MM Simulations","display_name":"Polarization and Charge-Transfer Effects in Aqueous Solution via Ab Initio QM/MM Simulations","publication_year":2006,"publication_date":"2006-01-31","ids":{"openalex":"https://openalex.org/W2169760945","doi":"https://doi.org/10.1021/jp057017u","mag":"2169760945","pmid":"https://pubmed.ncbi.nlm.nih.gov/16494296"},"language":"en","primary_location":{"id":"doi:10.1021/jp057017u","doi":"https://doi.org/10.1021/jp057017u","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp057017u","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"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":"The Journal of Physical Chemistry B","raw_type":"journal-article"},"volume":null,"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/A5011717029","display_name":"Yirong Mo","orcid":"https://orcid.org/0000-0002-2994-7754","observed_orcids":["https://orcid.org/0000-0002-2994-7754"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yirong Mo","raw_affiliation_strings":["Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, and Department of Chemistry and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, and Department of Chemistry and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I141649380"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051728653","display_name":"Jiali Gao","orcid":"https://orcid.org/0000-0003-0106-7154","observed_orcids":["https://orcid.org/0000-0003-0106-7154"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jiali Gao","raw_affiliation_strings":["Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, and Department of Chemistry and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, and Department of Chemistry and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I141649380"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":3.8584,"has_fulltext":false,"cited_by_count":52,"citation_normalized_percentile":{"value":0.93990723,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"110","issue":"7","first_page":"2976","last_page":"2980"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9883000254631042,"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":0.9883000254631042,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.009800000116229057,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0007999999797903001,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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":0.843999981880188},{"id":"https://openalex.org/keywords/ionic-solutes","display_name":"ionic solutes","score":0.7020000219345093},{"id":"https://openalex.org/keywords/acetate","display_name":"acetate","score":0.8980000019073486},{"id":"https://openalex.org/keywords/methylammonium-ion","display_name":"methylammonium ion","score":0.9990000128746033},{"id":"https://openalex.org/keywords/electronic-polarization","display_name":"electronic polarization","score":0.8259999752044678},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.8040000200271606},{"id":"https://openalex.org/keywords/solute-solvent-interaction-energy","display_name":"solute-solvent interaction energy","score":0.9629999995231628},{"id":"https://openalex.org/keywords/water-polarization","display_name":"water polarization","score":0.718999981880188},{"id":"https://openalex.org/keywords/energy-decomposition-analysis","display_name":"energy decomposition analysis","score":0.6570000052452087},{"id":"https://openalex.org/keywords/aqueous-solutions","display_name":"aqueous solutions","score":0.8610000014305115}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.8194283246994019},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7522716522216797},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6878753304481506},{"id":"https://openalex.org/C205049153","wikidata":"https://www.wikidata.org/wiki/Q2698605","display_name":"Polarization (electrochemistry)","level":2,"score":0.6596072912216187},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.5923589468002319},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.5803506374359131},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.5175284743309021},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5020284652709961},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.49078091979026794},{"id":"https://openalex.org/C132439834","wikidata":"https://www.wikidata.org/wiki/Q7559035","display_name":"Solvent effects","level":3,"score":0.49045178294181824},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.46059712767601013},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.45986294746398926},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3529841899871826},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.22463080286979675},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09653225541114807}],"mesh":[{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007477","descriptor_name":"Ions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008744","descriptor_name":"Methylamines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","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":"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":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/jp057017u","doi":"https://doi.org/10.1021/jp057017u","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp057017u","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"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":"The Journal of Physical Chemistry B","raw_type":"journal-article"},{"id":"pmid:16494296","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16494296","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,"listed_in":[],"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":"The journal of physical chemistry. B","raw_type":"Letter"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W1963483960","https://openalex.org/W1975160218","https://openalex.org/W1993383767","https://openalex.org/W1993999000","https://openalex.org/W1996775796","https://openalex.org/W1997303632","https://openalex.org/W2004303971","https://openalex.org/W2009330698","https://openalex.org/W2010331070","https://openalex.org/W2016190213","https://openalex.org/W2021447121","https://openalex.org/W2023960665","https://openalex.org/W2025014774","https://openalex.org/W2027408247","https://openalex.org/W2027815611","https://openalex.org/W2031920211","https://openalex.org/W2048486567","https://openalex.org/W2051648599","https://openalex.org/W2054343978","https://openalex.org/W2054881399","https://openalex.org/W2054949599","https://openalex.org/W2056083565","https://openalex.org/W2057653269","https://openalex.org/W2059121232","https://openalex.org/W2064367964","https://openalex.org/W2067319108","https://openalex.org/W2067540765","https://openalex.org/W2068055518","https://openalex.org/W2071664361","https://openalex.org/W2072661618","https://openalex.org/W2089298986","https://openalex.org/W2089989221","https://openalex.org/W2100900552","https://openalex.org/W2112987856","https://openalex.org/W2122199548","https://openalex.org/W2137710436","https://openalex.org/W2144062946","https://openalex.org/W2145065557","https://openalex.org/W2145640410","https://openalex.org/W2148941593","https://openalex.org/W2515184929"],"related_works":["https://openalex.org/W7096980931","https://openalex.org/W2065655440","https://openalex.org/W2036050166","https://openalex.org/W2004300893","https://openalex.org/W2160845035","https://openalex.org/W2606666728","https://openalex.org/W2040767970","https://openalex.org/W1965374662","https://openalex.org/W2055416238","https://openalex.org/W2022470145"],"abstract_inverted_index":{"Combined":[0],"ab":[1],"initio":[2],"quantum":[3],"mechanical":[4,7],"and":[5,33,49],"molecular":[6],"(QM/MM)":[8],"simulations":[9],"coupled":[10],"with":[11],"the":[12,25,42,46,52,57,66,73,79],"block-localized":[13],"wave":[14],"function":[15],"energy":[16],"decomposition":[17],"(BLW-ED)":[18],"method":[19],"have":[20],"been":[21],"conducted":[22],"to":[23],"study":[24],"solvation":[26],"of":[27,65],"two":[28],"prototypical":[29],"ionic":[30],"systems,":[31],"acetate":[32],"methylammonium":[34],"ions":[35],"in":[36],"aqueous":[37],"solution.":[38],"Calculations":[39],"reveal":[40],"that":[41],"electronic":[43],"polarization":[44,74],"between":[45],"targeted":[47],"solutes":[48],"water":[50],"is":[51,76],"primary":[53],"many-body":[54],"effect,":[55],"whereas":[56],"charge-transfer":[58],"term":[59],"only":[60],"makes":[61],"a":[62],"small":[63],"fraction":[64],"total":[67],"solute-solvent":[68],"interaction":[69],"energy.":[70],"In":[71],"particular,":[72],"effect":[75],"dominated":[77],"by":[78],"solvent":[80],"(water)":[81],"polarization.":[82]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}