{"id":"https://openalex.org/W2184196014","doi":"https://doi.org/10.1021/ci500560g","title":"\u201cZwitterionic Proton Sponge\u201d Hydrogen Bonding Investigations on the Basis of Car\u2013Parrinello Molecular Dynamics","display_name":"\u201cZwitterionic Proton Sponge\u201d Hydrogen Bonding Investigations on the Basis of Car\u2013Parrinello Molecular Dynamics","publication_year":2015,"publication_date":"2015-05-12","ids":{"openalex":"https://openalex.org/W2184196014","doi":"https://doi.org/10.1021/ci500560g","mag":"2184196014","pmid":"https://pubmed.ncbi.nlm.nih.gov/25965324"},"language":"en","primary_location":{"id":"doi:10.1021/ci500560g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500560g","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/A5059871664","display_name":"Aneta Jezierska","orcid":"https://orcid.org/0000-0001-6601-9124"},"institutions":[{"id":"https://openalex.org/I219388962","display_name":"University of Wroc\u0142aw","ror":"https://ror.org/00yae6e25","country_code":"PL","type":"education","lineage":["https://openalex.org/I219388962"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Aneta Jezierska","raw_affiliation_strings":["Faculty of Chemistry, University of Wroc\u0142aw, ul. F. Joliot-Curie 14, 50-383 Wroc\u0142aw, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, University of Wroc\u0142aw, ul. F. Joliot-Curie 14, 50-383 Wroc\u0142aw, Poland","institution_ids":["https://openalex.org/I219388962"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088189844","display_name":"Jaros\u0142aw J. Panek","orcid":"https://orcid.org/0000-0002-2952-9739"},"institutions":[{"id":"https://openalex.org/I219388962","display_name":"University of Wroc\u0142aw","ror":"https://ror.org/00yae6e25","country_code":"PL","type":"education","lineage":["https://openalex.org/I219388962"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Jaros\u0142aw J. Panek","raw_affiliation_strings":["Faculty of Chemistry, University of Wroc\u0142aw, ul. F. Joliot-Curie 14, 50-383 Wroc\u0142aw, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, University of Wroc\u0142aw, ul. F. Joliot-Curie 14, 50-383 Wroc\u0142aw, Poland","institution_ids":["https://openalex.org/I219388962"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5059871664"],"corresponding_institution_ids":["https://openalex.org/I219388962"],"apc_list":null,"apc_paid":null,"fwci":0.7502,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.7934983,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"55","issue":"6","first_page":"1148","last_page":"1157"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9998999834060669,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998000264167786,"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/T10903","display_name":"Porphyrin and Phthalocyanine Chemistry","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.7586361765861511},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7361528277397156},{"id":"https://openalex.org/keywords/sponge","display_name":"Sponge","score":0.563267707824707},{"id":"https://openalex.org/keywords/proton","display_name":"Proton","score":0.5501742959022522},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5438355803489685},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5055081844329834},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.5006222724914551},{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.4431781768798828},{"id":"https://openalex.org/keywords/basis","display_name":"Basis (linear algebra)","score":0.4113173186779022},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2721208930015564},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.16230416297912598},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.11692923307418823},{"id":"https://openalex.org/keywords/nuclear-physics","display_name":"Nuclear physics","score":0.0696946382522583}],"concepts":[{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.7586361765861511},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7361528277397156},{"id":"https://openalex.org/C2778849931","wikidata":"https://www.wikidata.org/wiki/Q18960","display_name":"Sponge","level":2,"score":0.563267707824707},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.5501742959022522},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5438355803489685},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5055081844329834},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5006222724914551},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.4431781768798828},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.4113173186779022},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2721208930015564},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.16230416297912598},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.11692923307418823},{"id":"https://openalex.org/C185544564","wikidata":"https://www.wikidata.org/wiki/Q81197","display_name":"Nuclear physics","level":1,"score":0.0696946382522583},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0}],"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":"D006860","descriptor_name":"Hydrogen Bonding","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":"D008958","descriptor_name":"Models, Molecular","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":"D008968","descriptor_name":"Molecular Conformation","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":"D009281","descriptor_name":"Naphthalenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009281","descriptor_name":"Naphthalenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009281","descriptor_name":"Naphthalenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009284","descriptor_name":"Naphthols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009284","descriptor_name":"Naphthols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009284","descriptor_name":"Naphthols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011522","descriptor_name":"Protons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011522","descriptor_name":"Protons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011522","descriptor_name":"Protons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D011789","descriptor_name":"Quantum Theory","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":"D015057","descriptor_name":"1-Naphthylamine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D015057","descriptor_name":"1-Naphthylamine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D015057","descriptor_name":"1-Naphthylamine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D015057","descriptor_name":"1-Naphthylamine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015057","descriptor_name":"1-Naphthylamine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015057","descriptor_name":"1-Naphthylamine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"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":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci500560g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500560g","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:25965324","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25965324","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":[{"display_name":"Affordable and clean energy","score":0.8500000238418579,"id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G4655286864","display_name":null,"funder_award_id":"UMO-2011/03/B/ST4/00699","funder_id":"https://openalex.org/F4320322511","funder_display_name":"Narodowe Centrum Nauki"}],"funders":[{"id":"https://openalex.org/F4320322511","display_name":"Narodowe Centrum Nauki","ror":"https://ror.org/03ha2q922"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":60,"referenced_works":["https://openalex.org/W1963891220","https://openalex.org/W1969169061","https://openalex.org/W1971275758","https://openalex.org/W1977174208","https://openalex.org/W1979039088","https://openalex.org/W1980971623","https://openalex.org/W1981352996","https://openalex.org/W1981368803","https://openalex.org/W1983933649","https://openalex.org/W1984909887","https://openalex.org/W1985883238","https://openalex.org/W1991794210","https://openalex.org/W1992913414","https://openalex.org/W1996044989","https://openalex.org/W1997886168","https://openalex.org/W2000798385","https://openalex.org/W2011159427","https://openalex.org/W2011912272","https://openalex.org/W2012977942","https://openalex.org/W2017196167","https://openalex.org/W2023271753","https://openalex.org/W2028937522","https://openalex.org/W2029667189","https://openalex.org/W2030890995","https://openalex.org/W2030976617","https://openalex.org/W2033545387","https://openalex.org/W2036113194","https://openalex.org/W2036860257","https://openalex.org/W2040562096","https://openalex.org/W2041638382","https://openalex.org/W2042333825","https://openalex.org/W2044591029","https://openalex.org/W2044940178","https://openalex.org/W2046001409","https://openalex.org/W2050204876","https://openalex.org/W2063079310","https://openalex.org/W2063723712","https://openalex.org/W2063888801","https://openalex.org/W2069006374","https://openalex.org/W2071454444","https://openalex.org/W2072763333","https://openalex.org/W2080224148","https://openalex.org/W2080945887","https://openalex.org/W2083766707","https://openalex.org/W2084416660","https://openalex.org/W2089966802","https://openalex.org/W2116223045","https://openalex.org/W2143919354","https://openalex.org/W2143981217","https://openalex.org/W2149655632","https://openalex.org/W2152038714","https://openalex.org/W2167630327","https://openalex.org/W2329867872","https://openalex.org/W2333327503","https://openalex.org/W2951343370","https://openalex.org/W2951583130","https://openalex.org/W2953353910","https://openalex.org/W3104406431","https://openalex.org/W3106363431","https://openalex.org/W4229499352"],"related_works":["https://openalex.org/W2015854251","https://openalex.org/W2122538981","https://openalex.org/W2021188643","https://openalex.org/W614364637","https://openalex.org/W4308250236","https://openalex.org/W2338797498","https://openalex.org/W2326616893","https://openalex.org/W2239222391","https://openalex.org/W2065088625","https://openalex.org/W1494690047"],"abstract_inverted_index":{"1,8-Bis(dimethylamino)-4,5-dihydroxynaphthalene":[0],"has":[1],"been":[2],"investigated":[3],"on":[4,120],"the":[5,20,25,50,58,68,72,78,95,101,108,117,121,141,160,170,186],"basis":[6],"of":[7,80,89,94,100,107,134,185],"static":[8],"DFT":[9],"computations":[10],"and":[11,23,40,66,91,111,147,172],"Car-Parrinello":[12,163],"molecular":[13,164],"dynamics.":[14],"The":[15,28,83,97,131],"simulations":[16],"were":[17,129,137],"performed":[18],"in":[19,24,64,67,116],"gas":[21],"phase":[22],"solid":[26,69],"state.":[27],"studied":[29,52],"\"zwitterionic":[30],"proton":[31,126],"sponge\"":[32],"possesses":[33],"two,":[34],"short":[35],"intramolecular":[36,73],"hydrogen":[37,74,157],"bonds":[38,75],"(O-H\u00b7\u00b7\u00b7O":[39],"N-H\u00b7\u00b7\u00b7N)":[41],"classified":[42],"as":[43,61],"Low":[44],"Barrier":[45],"Hydrogen":[46],"Bonds":[47],"(LBHBs);":[48],"therefore,":[49],"system":[51],"is":[53],"strongly":[54],"anharmonic.":[55],"In":[56],"addition,":[57],"compound":[59],"exists":[60],"a":[62,104,175],"\"zwitterion\"":[63],"solution":[65],"state,":[70],"thus":[71],"belong":[76],"to":[77,139],"class":[79],"charge-assisted":[81],"interactions.":[82],"applied":[84],"quantum-chemical":[85],"methods":[86],"enabled":[87],"investigations":[88,99],"metric":[90],"spectroscopic":[92],"parameters":[93],"molecule.":[96],"time-evolution":[98],"H-bonding":[102],"showed":[103],"strong":[105],"delocalization":[106],"bridge":[109,187],"protons":[110],"their":[112],"high":[113],"mobility,":[114],"reflected":[115],"low":[118],"barriers":[119],"free":[122],"energy":[123],"surfaces.":[124],"Frequent":[125],"transfer":[127],"phenomena":[128],"noticed.":[130],"power":[132],"spectra":[133],"atomic":[135],"velocity":[136],"computed":[138],"analyze":[140],"vibrational":[142],"features":[143],"associated":[144],"with":[145],"O-H":[146],"N-H":[148],"stretching.":[149],"A":[150],"broad":[151],"absorption":[152],"was":[153],"indicated":[154],"for":[155,169,183],"both":[156],"bridges.":[158],"For":[159],"first":[161],"time,":[162],"dynamics":[165],"results":[166],"are":[167],"reported":[168],"compound,":[171],"they":[173],"indicate":[174],"broad,":[176],"shallow":[177],"but":[178],"not":[179],"barrierless,":[180],"potential":[181],"well":[182],"each":[184],"protons.":[188]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1}],"updated_date":"2026-06-17T06:14:20.161405","created_date":"2025-10-10T00:00:00"}
