{"id":"https://openalex.org/W4410281028","doi":"https://doi.org/10.1021/acs.jcim.5c00566","title":"Deconstructing <sup>1</sup>H NMR Chemical Shifts in Strong Hydrogen Bonds: A Computational Investigation of Solvation, Dynamics, and Nuclear Delocalization Effects","display_name":"Deconstructing <sup>1</sup>H NMR Chemical Shifts in Strong Hydrogen Bonds: A Computational Investigation of Solvation, Dynamics, and Nuclear Delocalization Effects","publication_year":2025,"publication_date":"2025-05-12","ids":{"openalex":"https://openalex.org/W4410281028","doi":"https://doi.org/10.1021/acs.jcim.5c00566","pmid":"https://pubmed.ncbi.nlm.nih.gov/40350596"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00566","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00566","pdf_url":null,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5026218580","display_name":"Mark V. Kaplanskiy","orcid":"https://orcid.org/0009-0001-1766-5338"},"institutions":[{"id":"https://openalex.org/I172901346","display_name":"St Petersburg University","ror":"https://ror.org/023znxa73","country_code":"RU","type":"education","lineage":["https://openalex.org/I172901346"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Mark V. Kaplanskiy","raw_affiliation_strings":["Institute of Chemistry","St. Petersburg State University"],"affiliations":[{"raw_affiliation_string":"Institute of Chemistry","institution_ids":[]},{"raw_affiliation_string":"St. Petersburg State University","institution_ids":["https://openalex.org/I172901346"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5093560775","display_name":"Daniil A. Shitov","orcid":null},"institutions":[{"id":"https://openalex.org/I172901346","display_name":"St Petersburg University","ror":"https://ror.org/023znxa73","country_code":"RU","type":"education","lineage":["https://openalex.org/I172901346"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Daniil A. Shitov","raw_affiliation_strings":["Institute of Chemistry","St. Petersburg State University"],"affiliations":[{"raw_affiliation_string":"Institute of Chemistry","institution_ids":[]},{"raw_affiliation_string":"St. Petersburg State University","institution_ids":["https://openalex.org/I172901346"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041123888","display_name":"Peter M. Tolstoy","orcid":"https://orcid.org/0000-0002-8426-3988"},"institutions":[{"id":"https://openalex.org/I172901346","display_name":"St Petersburg University","ror":"https://ror.org/023znxa73","country_code":"RU","type":"education","lineage":["https://openalex.org/I172901346"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Peter M. Tolstoy","raw_affiliation_strings":["Institute of Chemistry","St. Petersburg State University"],"affiliations":[{"raw_affiliation_string":"Institute of Chemistry","institution_ids":[]},{"raw_affiliation_string":"St. Petersburg State University","institution_ids":["https://openalex.org/I172901346"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017020364","display_name":"Elena Yu. Tupikina","orcid":"https://orcid.org/0000-0002-0998-8348"},"institutions":[{"id":"https://openalex.org/I172901346","display_name":"St Petersburg University","ror":"https://ror.org/023znxa73","country_code":"RU","type":"education","lineage":["https://openalex.org/I172901346"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Elena Yu. Tupikina","raw_affiliation_strings":["Institute of Chemistry","St. Petersburg State University"],"affiliations":[{"raw_affiliation_string":"Institute of Chemistry","institution_ids":[]},{"raw_affiliation_string":"St. Petersburg State University","institution_ids":["https://openalex.org/I172901346"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5017020364","https://openalex.org/A5041123888"],"corresponding_institution_ids":["https://openalex.org/I172901346"],"apc_list":null,"apc_paid":null,"fwci":2.4486,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.88571237,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":100},"biblio":{"volume":"65","issue":"10","first_page":"5019","last_page":"5034"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9991000294685364,"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":0.9991000294685364,"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.9983000159263611,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9969000220298767,"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":0.7950359582901001},{"id":"https://openalex.org/keywords/delocalized-electron","display_name":"Delocalized electron","score":0.6846988201141357},{"id":"https://openalex.org/keywords/chemical-shift","display_name":"Chemical shift","score":0.6224839687347412},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.5468589067459106},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.512183666229248},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5105920433998108},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4795936644077301},{"id":"https://openalex.org/keywords/hydrogen","display_name":"Hydrogen","score":0.45358800888061523},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3975827097892761},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3397608697414398},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.18127325177192688},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.15545505285263062}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.7950359582901001},{"id":"https://openalex.org/C70050531","wikidata":"https://www.wikidata.org/wiki/Q899089","display_name":"Delocalized electron","level":2,"score":0.6846988201141357},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.6224839687347412},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.5468589067459106},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.512183666229248},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5105920433998108},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4795936644077301},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.45358800888061523},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3975827097892761},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3397608697414398},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.18127325177192688},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15545505285263062}],"mesh":[{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","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":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D066244","descriptor_name":"Proton Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D066244","descriptor_name":"Proton Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00566","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00566","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40350596","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40350596","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5326278565","display_name":null,"funder_award_id":"24-73-10155","funder_id":"https://openalex.org/F4320324099","funder_display_name":"Russian Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320324099","display_name":"Russian Science Foundation","ror":"https://ror.org/03y2gwe85"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":105,"referenced_works":["https://openalex.org/W866221091","https://openalex.org/W1150262694","https://openalex.org/W1967315922","https://openalex.org/W1970968105","https://openalex.org/W1978869002","https://openalex.org/W1981368803","https://openalex.org/W1984839627","https://openalex.org/W1988091937","https://openalex.org/W1994253622","https://openalex.org/W1995042715","https://openalex.org/W1997151511","https://openalex.org/W1998524463","https://openalex.org/W1998957046","https://openalex.org/W2000770615","https://openalex.org/W2003286577","https://openalex.org/W2003949305","https://openalex.org/W2005220728","https://openalex.org/W2005746565","https://openalex.org/W2006064785","https://openalex.org/W2008647291","https://openalex.org/W2010690008","https://openalex.org/W2011159427","https://openalex.org/W2011215428","https://openalex.org/W2021502908","https://openalex.org/W2024863449","https://openalex.org/W2027862841","https://openalex.org/W2029867653","https://openalex.org/W2030841140","https://openalex.org/W2038083805","https://openalex.org/W2038947687","https://openalex.org/W2045742477","https://openalex.org/W2053227378","https://openalex.org/W2054164390","https://openalex.org/W2055327257","https://openalex.org/W2055878503","https://openalex.org/W2057477511","https://openalex.org/W2062764711","https://openalex.org/W2067304424","https://openalex.org/W2074681878","https://openalex.org/W2080116234","https://openalex.org/W2085793971","https://openalex.org/W2090688603","https://openalex.org/W2091469700","https://openalex.org/W2092157292","https://openalex.org/W2096747776","https://openalex.org/W2099512515","https://openalex.org/W2099949930","https://openalex.org/W2109885415","https://openalex.org/W2124971322","https://openalex.org/W2137179409","https://openalex.org/W2138800410","https://openalex.org/W2142663784","https://openalex.org/W2149799230","https://openalex.org/W2155273994","https://openalex.org/W2156115804","https://openalex.org/W2309557813","https://openalex.org/W2314762912","https://openalex.org/W2315971426","https://openalex.org/W2316036652","https://openalex.org/W2320217377","https://openalex.org/W2322763888","https://openalex.org/W2326893152","https://openalex.org/W2329332478","https://openalex.org/W2435408353","https://openalex.org/W2473888065","https://openalex.org/W2589913937","https://openalex.org/W2592088306","https://openalex.org/W2592884795","https://openalex.org/W2594661160","https://openalex.org/W2602687392","https://openalex.org/W2732698050","https://openalex.org/W2755524755","https://openalex.org/W2789857314","https://openalex.org/W2791893211","https://openalex.org/W2799792890","https://openalex.org/W2922711666","https://openalex.org/W2946281993","https://openalex.org/W2959005586","https://openalex.org/W2972944245","https://openalex.org/W2980119858","https://openalex.org/W2988665324","https://openalex.org/W2991540166","https://openalex.org/W2999182918","https://openalex.org/W3024013650","https://openalex.org/W3027308092","https://openalex.org/W3045327157","https://openalex.org/W3096590397","https://openalex.org/W3123364533","https://openalex.org/W3142659815","https://openalex.org/W3156704626","https://openalex.org/W3159434483","https://openalex.org/W3180946524","https://openalex.org/W3194397678","https://openalex.org/W3202630602","https://openalex.org/W4213137549","https://openalex.org/W4246870201","https://openalex.org/W4251723943","https://openalex.org/W4310741056","https://openalex.org/W4379053493","https://openalex.org/W4384079969","https://openalex.org/W4389752914","https://openalex.org/W4400003643","https://openalex.org/W4402447278","https://openalex.org/W4402608098","https://openalex.org/W4406905282"],"related_works":["https://openalex.org/W2007795634","https://openalex.org/W2067207114","https://openalex.org/W2362760774","https://openalex.org/W1996895506","https://openalex.org/W1521945250","https://openalex.org/W2011222688","https://openalex.org/W1992757523","https://openalex.org/W4254536785","https://openalex.org/W3175840220","https://openalex.org/W2049601662"],"abstract_inverted_index":{"This":[0,55,153],"study":[1],"provides":[2],"the":[3,8,52,64,68,73,86,104,113,125,130],"first":[4],"quantitative":[5],"dissection":[6],"of":[7,51,115,129,134,160],"factors":[9,88],"influencing":[10],"<sup>1</sup>H":[11],"NMR":[12,161],"chemical":[13,37,177],"shifts":[14],"<i>\u03b4</i><sub>H</sub>":[15,90],"in":[16,91,150,163,176],"strong":[17,95],"hydrogen-bonded":[18],"systems,":[19],"focusing":[20],"on":[21],"solvation,":[22],"nuclear":[23,26,81],"dynamics,":[24],"and":[25,40,47,72,83,178],"delocalization.":[27],"A":[28],"novel":[29],"computational":[30],"framework":[31,171],"was":[32,58],"developed,":[33],"combining":[34],"static":[35],"quantum":[36,126],"calculations":[38],"(nonrelativistic":[39],"relativistic),":[41],"<i>ab":[42],"initio</i>":[43],"molecular":[44],"dynamics":[45,82],"(AIMD),":[46],"three-dimensional":[48,135],"numerical":[49],"solutions":[50,138],"Schr\u00f6dinger":[53,136],"equation.":[54],"multiscale":[56],"approach":[57],"applied":[59],"to":[60],"three":[61],"model":[62],"systems:":[63],"bifluoride":[65],"anion":[66],"(FHF)<sup>-</sup>,":[67],"Zundel":[69],"cation":[70,75],"(H<sub>5</sub>O<sub>2</sub>)<sup>+</sup>,":[71],"pyridine-pyridinium":[74],"(PyHPy)<sup>+</sup>.":[76],"Our":[77],"results":[78],"reveal":[79],"that":[80,120],"delocalization":[84],"are":[85],"dominant":[87],"determining":[89],"complexes":[92],"with":[93],"short,":[94],"hydrogen":[96,151],"bonds.":[97,152],"Solvation":[98],"effects,":[99],"while":[100],"critical":[101],"for":[102,172],"defining":[103],"hydrogen-bonding":[105],"environment,":[106],"play":[107],"a":[108,140,169],"secondary":[109],"role.":[110],"By":[111],"isolating":[112],"contributions":[114],"each":[116],"factor,":[117],"we":[118],"demonstrate":[119],"traditional":[121],"methods":[122],"often":[123],"underestimate":[124],"mechanical":[127],"nature":[128],"proton.":[131],"The":[132],"application":[133],"equation":[137],"represents":[139],"significant":[141],"methodological":[142],"advancement,":[143],"enabling":[144],"deeper":[145],"insights":[146],"into":[147],"proton":[148],"behavior":[149],"work":[154],"not":[155],"only":[156],"enhances":[157],"our":[158],"understanding":[159],"parameters":[162],"challenging":[164],"systems":[165],"but":[166],"also":[167],"establishes":[168],"robust":[170],"modeling":[173],"complex":[174],"interactions":[175],"biological":[179],"environments.":[180]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}