{"id":"https://openalex.org/W2947853089","doi":"https://doi.org/10.1021/acs.jpcb.9b02686","title":"OH-Stretch Raman Multivariate Curve Resolution Spectroscopy of HOD/H2O Mixtures","display_name":"OH-Stretch Raman Multivariate Curve Resolution Spectroscopy of HOD/H2O Mixtures","publication_year":2019,"publication_date":"2019-05-22","ids":{"openalex":"https://openalex.org/W2947853089","doi":"https://doi.org/10.1021/acs.jpcb.9b02686","mag":"2947853089","pmid":"https://pubmed.ncbi.nlm.nih.gov/31117608"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpcb.9b02686","doi":"https://doi.org/10.1021/acs.jpcb.9b02686","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.9b02686","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/A5013532569","display_name":"Alexei A. Kananenka","orcid":"https://orcid.org/0000-0001-9422-7203","observed_orcids":["https://orcid.org/0000-0001-9422-7203"]},"institutions":[{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alexei A. Kananenka","raw_affiliation_strings":["Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States"],"raw_orcid":"https://orcid.org/0000-0001-9422-7203","affiliations":[{"raw_affiliation_string":"Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States","institution_ids":["https://openalex.org/I40347166"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061801939","display_name":"Nicholas J. Hestand","orcid":"https://orcid.org/0000-0001-7522-2466","observed_orcids":["https://orcid.org/0000-0001-7522-2466"]},"institutions":[{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nicholas J. Hestand","raw_affiliation_strings":["Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States"],"raw_orcid":"https://orcid.org/0000-0001-7522-2466","affiliations":[{"raw_affiliation_string":"Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States","institution_ids":["https://openalex.org/I40347166"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102762016","display_name":"James L. Skinner","orcid":"https://orcid.org/0000-0001-6939-9759","observed_orcids":["https://orcid.org/0000-0001-6939-9759"]},"institutions":[{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"J. L. Skinner","raw_affiliation_strings":["Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States","institution_ids":["https://openalex.org/I40347166"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5102762016"],"corresponding_institution_ids":["https://openalex.org/I40347166"],"apc_list":null,"apc_paid":null,"fwci":0.6595,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.65918302,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"123","issue":"24","first_page":"5139","last_page":"5146"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9940999746322632,"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":0.9940999746322632,"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/T11324","display_name":"Spectroscopy Techniques in Biomedical and Chemical Research","score":0.002199999988079071,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.0010999999940395355,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical 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/heavy-water","display_name":"heavy water","score":0.777999997138977},{"id":"https://openalex.org/keywords/intermolecular-vibrational-coupling","display_name":"intermolecular vibrational coupling","score":0.9589999914169312},{"id":"https://openalex.org/keywords/mixed-quantum-classical-simulation","display_name":"mixed quantum-classical simulation","score":0.7269999980926514},{"id":"https://openalex.org/keywords/red-shift","display_name":"red shift","score":0.7680000066757202},{"id":"https://openalex.org/keywords/solvation-shell","display_name":"solvation shell","score":0.7720000147819519},{"id":"https://openalex.org/keywords/liquid-water-structure","display_name":"liquid water structure","score":0.49300000071525574}],"concepts":[{"id":"https://openalex.org/C40003534","wikidata":"https://www.wikidata.org/wiki/Q862228","display_name":"Raman spectroscopy","level":2,"score":0.8759185075759888},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.8655634522438049},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.682212233543396},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6354758739471436},{"id":"https://openalex.org/C71515424","wikidata":"https://www.wikidata.org/wiki/Q7370329","display_name":"Rotational\u2013vibrational coupling","level":3,"score":0.6331591010093689},{"id":"https://openalex.org/C184050105","wikidata":"https://www.wikidata.org/wiki/Q273163","display_name":"Isotropy","level":2,"score":0.6034576892852783},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5861948728561401},{"id":"https://openalex.org/C149823470","wikidata":"https://www.wikidata.org/wiki/Q1088326","display_name":"Solvation shell","level":4,"score":0.5628092288970947},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.49671632051467896},{"id":"https://openalex.org/C138268822","wikidata":"https://www.wikidata.org/wiki/Q1051925","display_name":"Resolution (logic)","level":2,"score":0.48655596375465393},{"id":"https://openalex.org/C153642686","wikidata":"https://www.wikidata.org/wiki/Q70906","display_name":"Infrared spectroscopy","level":2,"score":0.47294947504997253},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.43739306926727295},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.4333483576774597},{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.42958828806877136},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3700593113899231},{"id":"https://openalex.org/C113196181","wikidata":"https://www.wikidata.org/wiki/Q485223","display_name":"Analytical Chemistry (journal)","level":2,"score":0.3675673007965088},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33156830072402954},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2074090540409088},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13465043902397156},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.13340795040130615},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.06926620006561279},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.0},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jpcb.9b02686","doi":"https://doi.org/10.1021/acs.jpcb.9b02686","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.9b02686","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:31117608","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31117608","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":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":87,"referenced_works":["https://openalex.org/W1463741855","https://openalex.org/W1553752025","https://openalex.org/W1594337887","https://openalex.org/W1605182374","https://openalex.org/W1893194413","https://openalex.org/W1966078827","https://openalex.org/W1967452759","https://openalex.org/W1968380225","https://openalex.org/W1972326413","https://openalex.org/W1975198730","https://openalex.org/W1975762035","https://openalex.org/W1976136795","https://openalex.org/W1976499671","https://openalex.org/W1981739010","https://openalex.org/W1982219464","https://openalex.org/W1987998850","https://openalex.org/W1991394389","https://openalex.org/W1991535973","https://openalex.org/W1991794210","https://openalex.org/W1998125881","https://openalex.org/W2001651483","https://openalex.org/W2001846196","https://openalex.org/W2001914580","https://openalex.org/W2004472642","https://openalex.org/W2010104737","https://openalex.org/W2015177368","https://openalex.org/W2015523830","https://openalex.org/W2017196167","https://openalex.org/W2017401947","https://openalex.org/W2018658360","https://openalex.org/W2022634066","https://openalex.org/W2030361100","https://openalex.org/W2033113538","https://openalex.org/W2035687084","https://openalex.org/W2035978779","https://openalex.org/W2037122475","https://openalex.org/W2037285340","https://openalex.org/W2040371272","https://openalex.org/W2043542716","https://openalex.org/W2045212413","https://openalex.org/W2046440087","https://openalex.org/W2054134130","https://openalex.org/W2058055035","https://openalex.org/W2067174909","https://openalex.org/W2069672553","https://openalex.org/W2069753895","https://openalex.org/W2070924320","https://openalex.org/W2073898291","https://openalex.org/W2082032735","https://openalex.org/W2083887156","https://openalex.org/W2085487350","https://openalex.org/W2087718807","https://openalex.org/W2088245140","https://openalex.org/W2091038513","https://openalex.org/W2091341029","https://openalex.org/W2103945336","https://openalex.org/W2143804199","https://openalex.org/W2143981217","https://openalex.org/W2169818734","https://openalex.org/W2228632817","https://openalex.org/W2312672170","https://openalex.org/W2314812999","https://openalex.org/W2318108842","https://openalex.org/W2319769751","https://openalex.org/W2321130726","https://openalex.org/W2323049994","https://openalex.org/W2325855420","https://openalex.org/W2329592531","https://openalex.org/W2338136427","https://openalex.org/W2342625418","https://openalex.org/W2506206395","https://openalex.org/W2516022773","https://openalex.org/W2591439059","https://openalex.org/W2592884795","https://openalex.org/W2624513814","https://openalex.org/W2738052669","https://openalex.org/W2747592545","https://openalex.org/W2761626515","https://openalex.org/W2769254256","https://openalex.org/W2776918122","https://openalex.org/W2782331705","https://openalex.org/W2783504562","https://openalex.org/W2809888411","https://openalex.org/W2891928913","https://openalex.org/W2899599968","https://openalex.org/W2950129093","https://openalex.org/W4243280602"],"related_works":["https://openalex.org/W2782331705","https://openalex.org/W2067083423","https://openalex.org/W2011540972","https://openalex.org/W2077617597","https://openalex.org/W2204400331","https://openalex.org/W2002091057","https://openalex.org/W2899599968","https://openalex.org/W2013314606","https://openalex.org/W7153996427","https://openalex.org/W2065726395"],"abstract_inverted_index":{"Recently,":[0],"in":[1,14,84,116],"an":[2],"attempt":[3],"to":[4,87,105,153],"quantify":[5],"the":[6,28,38,41,46,68,89,112,120,141,162],"role":[7],"of":[8,20,40,48,93,111,129,146],"intermolecular":[9,102,150],"OH":[10,113,142],"stretching":[11,114,143],"vibrational":[12,144,151],"couplings":[13],"liquid":[15],"water,":[16],"experimental":[17],"Raman":[18],"spectra":[19,92],"HOD/H":[21,94,133],"2":[22,71,95,134,156],"O":[23,72,96,135,157],"mixtures":[24],"were":[25],"analyzed":[26],"using":[27],"multivariate":[29],"curve":[30],"resolution":[31],"(Raman-MCR)":[32],"algorithm.":[33],"This":[34],"algorithm":[35],"allowed":[36],"for":[37],"separation":[39],"HOD":[42,58,147],"solute-correlated":[43],"spectrum":[44,47,53],"from":[45,57,63,149],"bulk":[49],"water.":[50],"The":[51],"former":[52],"highlights":[54],"features":[55],"arising":[56],"itself":[59],"as":[60,62],"well":[61,160],"perturbations":[64,139],"it":[65],"induces":[66],"on":[67,132],"surrounding":[69,154],"H":[70,155],"molecules.":[73],"In":[74],"this":[75],"work,":[76],"we":[77],"apply":[78],"a":[79,108,126],"mixed":[80],"quantum-classical":[81],"methodology":[82],"developed":[83],"our":[85],"group":[86],"simulate":[88],"isotropic":[90],"Raman-MCR":[91,130],"mixtures.":[97],"Our":[98,122],"results":[99],"illustrate":[100],"that":[101,138],"coupling":[103,152],"leads":[104],"broadening":[106],"and":[107],"red":[109],"shift":[110],"band,":[115],"good":[117],"agreement":[118],"with":[119],"experiment.":[121],"theoretical":[123],"analysis":[124],"provides":[125],"molecular-level":[127],"interpretation":[128],"experiments":[131],"mixtures,":[136],"suggesting":[137],"affecting":[140],"mode":[145],"result":[148],"molecules":[158],"extending":[159],"beyond":[161],"first":[163],"solvation":[164],"shell.":[165]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":3},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2019-06-07T00:00:00"}