{"id":"https://openalex.org/W4393078541","doi":"https://doi.org/10.1002/jcc.27338","title":"Modeling solvent effects and convergence of <scp><sup>31</sup>P\u2010NMR</scp> shielding calculations with <scp>COBRAMM</scp>","display_name":"Modeling solvent effects and convergence of <scp><sup>31</sup>P\u2010NMR</scp> shielding calculations with <scp>COBRAMM</scp>","publication_year":2024,"publication_date":"2024-03-21","ids":{"openalex":"https://openalex.org/W4393078541","doi":"https://doi.org/10.1002/jcc.27338","pmid":"https://pubmed.ncbi.nlm.nih.gov/38514234"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.27338","is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.27338","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.27338","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"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 Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.27338","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5053268210","display_name":"Francesco Calcagno","orcid":"https://orcid.org/0000-0002-0986-4425"},"institutions":[{"id":"https://openalex.org/I9360294","display_name":"University of Bologna","ror":"https://ror.org/01111rn36","country_code":"IT","type":"education","lineage":["https://openalex.org/I9360294"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Francesco Calcagno","raw_affiliation_strings":["Center for Chemical Catalysis \u2013 C3 University of Bologna  Bologna Italy","Department of Industrial Chemistry \u201cToso Montanari\u201d University of Bologna  Bologna Italy","Department of Industrial Chemistry \"Toso Montanari\", University of Bologna, Bologna, Italy"],"raw_orcid":"https://orcid.org/0000-0002-0986-4425","affiliations":[{"raw_affiliation_string":"Center for Chemical Catalysis \u2013 C3 University of Bologna  Bologna Italy","institution_ids":["https://openalex.org/I9360294"]},{"raw_affiliation_string":"Department of Industrial Chemistry \u201cToso Montanari\u201d University of Bologna  Bologna Italy","institution_ids":["https://openalex.org/I9360294"]},{"raw_affiliation_string":"Department of Industrial Chemistry \"Toso Montanari\", University of Bologna, Bologna, Italy","institution_ids":["https://openalex.org/I9360294"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018882104","display_name":"Boris Maryasin","orcid":"https://orcid.org/0000-0001-7943-7333"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]},{"id":"https://openalex.org/I4210112966","display_name":"Instituto de F\u00edsica Te\u00f3rica","ror":"https://ror.org/022r8mj40","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210112966","https://openalex.org/I63634437"]},{"id":"https://openalex.org/I4210137229","display_name":"Institute of Organic Chemistry","ror":"https://ror.org/03azyh744","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210137229","https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["AT","ES","HU"],"is_corresponding":false,"raw_author_name":"Boris Maryasin","raw_affiliation_strings":["Institute of Organic Chemistry University of Vienna  Vienna Austria","Institute of Theoretical Chemistry University of Vienna  Vienna Austria","Institute of Organic Chemistry, University of Vienna, Vienna, Austria","Institute of Theoretical Chemistry, University of Vienna, Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry University of Vienna  Vienna Austria","institution_ids":["https://openalex.org/I129774422","https://openalex.org/I4210137229"]},{"raw_affiliation_string":"Institute of Theoretical Chemistry University of Vienna  Vienna Austria","institution_ids":["https://openalex.org/I129774422","https://openalex.org/I4210112966"]},{"raw_affiliation_string":"Institute of Organic Chemistry, University of Vienna, Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]},{"raw_affiliation_string":"Institute of Theoretical Chemistry, University of Vienna, Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047128672","display_name":"Marco Garavelli","orcid":"https://orcid.org/0000-0002-0796-289X"},"institutions":[{"id":"https://openalex.org/I9360294","display_name":"University of Bologna","ror":"https://ror.org/01111rn36","country_code":"IT","type":"education","lineage":["https://openalex.org/I9360294"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Marco Garavelli","raw_affiliation_strings":["Department of Industrial Chemistry \u201cToso Montanari\u201d University of Bologna  Bologna Italy","Department of Industrial Chemistry \"Toso Montanari\", University of Bologna, Bologna, Italy"],"raw_orcid":"https://orcid.org/0000-0002-0796-289X","affiliations":[{"raw_affiliation_string":"Department of Industrial Chemistry \u201cToso Montanari\u201d University of Bologna  Bologna Italy","institution_ids":["https://openalex.org/I9360294"]},{"raw_affiliation_string":"Department of Industrial Chemistry \"Toso Montanari\", University of Bologna, Bologna, Italy","institution_ids":["https://openalex.org/I9360294"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045188370","display_name":"Davide Avagliano","orcid":"https://orcid.org/0000-0001-5539-9731"},"institutions":[{"id":"https://openalex.org/I9360294","display_name":"University of Bologna","ror":"https://ror.org/01111rn36","country_code":"IT","type":"education","lineage":["https://openalex.org/I9360294"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Davide Avagliano","raw_affiliation_strings":["Department of Industrial Chemistry \u201cToso Montanari\u201d University of Bologna  Bologna Italy","Department of Industrial Chemistry \"Toso Montanari\", University of Bologna, Bologna, Italy"],"raw_orcid":"https://orcid.org/0000-0001-5539-9731","affiliations":[{"raw_affiliation_string":"Department of Industrial Chemistry \u201cToso Montanari\u201d University of Bologna  Bologna Italy","institution_ids":["https://openalex.org/I9360294"]},{"raw_affiliation_string":"Department of Industrial Chemistry \"Toso Montanari\", University of Bologna, Bologna, Italy","institution_ids":["https://openalex.org/I9360294"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5072082066","display_name":"Ivan Rivalta","orcid":"https://orcid.org/0000-0002-1208-602X"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210130154","display_name":"Laboratoire de Chimie","ror":"https://ror.org/02gaw1s20","country_code":"FR","type":"facility","lineage":["https://openalex.org/I100532134","https://openalex.org/I113428412","https://openalex.org/I1294671590","https://openalex.org/I203339264","https://openalex.org/I203339264","https://openalex.org/I4210130154"]},{"id":"https://openalex.org/I9360294","display_name":"University of Bologna","ror":"https://ror.org/01111rn36","country_code":"IT","type":"education","lineage":["https://openalex.org/I9360294"]}],"countries":["FR","IT"],"is_corresponding":true,"raw_author_name":"Ivan Rivalta","raw_affiliation_strings":["Center for Chemical Catalysis \u2013 C3 University of Bologna  Bologna Italy","Department of Industrial Chemistry \u201cToso Montanari\u201d University of Bologna  Bologna Italy","ENSL, CNRS Laboratoire de Chimie UMR 5182  Lyon France","Department of Industrial Chemistry \"Toso Montanari\", University of Bologna, Bologna, Italy","ENSL, CNRS, Laboratoire de Chimie UMR 5182, Lyon, France"],"raw_orcid":"https://orcid.org/0000-0002-1208-602X","affiliations":[{"raw_affiliation_string":"Center for Chemical Catalysis \u2013 C3 University of Bologna  Bologna Italy","institution_ids":["https://openalex.org/I9360294"]},{"raw_affiliation_string":"Department of Industrial Chemistry \u201cToso Montanari\u201d University of Bologna  Bologna Italy","institution_ids":["https://openalex.org/I9360294"]},{"raw_affiliation_string":"ENSL, CNRS Laboratoire de Chimie UMR 5182  Lyon France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210130154"]},{"raw_affiliation_string":"Department of Industrial Chemistry \"Toso Montanari\", University of Bologna, Bologna, Italy","institution_ids":["https://openalex.org/I9360294"]},{"raw_affiliation_string":"ENSL, CNRS, Laboratoire de Chimie UMR 5182, Lyon, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210130154"]}]}],"institutions":[],"countries_distinct_count":5,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5045188370","https://openalex.org/A5047128672","https://openalex.org/A5072082066"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210130154","https://openalex.org/I9360294"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":{"value":4840,"currency":"USD","value_usd":4840},"fwci":1.3531,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.77183688,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":97,"max":99},"biblio":{"volume":"45","issue":"18","first_page":"1562","last_page":"1575"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9998999834060669,"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/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9998999834060669,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9951000213623047,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9945999979972839,"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/electromagnetic-shielding","display_name":"Electromagnetic shielding","score":0.7626409530639648},{"id":"https://openalex.org/keywords/convergence","display_name":"Convergence (economics)","score":0.6341522336006165},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.522494375705719},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.46991243958473206},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.387107789516449},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.38595741987228394},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.33328279852867126},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.17926058173179626},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.12565740942955017}],"concepts":[{"id":"https://openalex.org/C2265751","wikidata":"https://www.wikidata.org/wiki/Q332007","display_name":"Electromagnetic shielding","level":2,"score":0.7626409530639648},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.6341522336006165},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.522494375705719},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46991243958473206},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.387107789516449},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.38595741987228394},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.33328279852867126},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.17926058173179626},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.12565740942955017},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C50522688","wikidata":"https://www.wikidata.org/wiki/Q189833","display_name":"Economic growth","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1002/jcc.27338","is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.27338","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.27338","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"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 Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:38514234","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38514234","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 computational chemistry","raw_type":null},{"id":"pmh:oai:cris.unibo.it:11585/984054","is_oa":true,"landing_page_url":"https://hdl.handle.net/11585/984054","pdf_url":"https://cris.unibo.it/bitstream/11585/984054/1/JCC%e2%80%90NMR_PUBB_compressed.pdf","source":{"id":"https://openalex.org/S4306402579","display_name":"Archivio istituzionale della ricerca (Alma Mater Studiorum Universit\u00e0 di Bologna)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210117483","host_organization_name":"Istituto di Ematologia di Bologna","host_organization_lineage":["https://openalex.org/I4210117483"],"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":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1002/jcc.27338","is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.27338","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.27338","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"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 Computational Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321691","display_name":"Universit\u00e4t Wien","ror":"https://ror.org/03prydq77"},{"id":"https://openalex.org/F4320323553","display_name":"Universit\u00e0 di Bologna","ror":"https://ror.org/01111rn36"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4393078541.pdf"},"referenced_works_count":85,"referenced_works":["https://openalex.org/W426754412","https://openalex.org/W574269482","https://openalex.org/W598985534","https://openalex.org/W1597393581","https://openalex.org/W1911028787","https://openalex.org/W1967315922","https://openalex.org/W1970549136","https://openalex.org/W1971275758","https://openalex.org/W1972486204","https://openalex.org/W1972620395","https://openalex.org/W1975708211","https://openalex.org/W1981451973","https://openalex.org/W1983124765","https://openalex.org/W1986025575","https://openalex.org/W1989769829","https://openalex.org/W1994226812","https://openalex.org/W1996846370","https://openalex.org/W1997151511","https://openalex.org/W1997672197","https://openalex.org/W1997785740","https://openalex.org/W2011385151","https://openalex.org/W2020148736","https://openalex.org/W2020306917","https://openalex.org/W2023271753","https://openalex.org/W2024185872","https://openalex.org/W2029753383","https://openalex.org/W2029961407","https://openalex.org/W2031550667","https://openalex.org/W2033990154","https://openalex.org/W2035266068","https://openalex.org/W2035687084","https://openalex.org/W2045214161","https://openalex.org/W2045843198","https://openalex.org/W2046412723","https://openalex.org/W2049996223","https://openalex.org/W2054164390","https://openalex.org/W2058363175","https://openalex.org/W2068396285","https://openalex.org/W2069924395","https://openalex.org/W2073027046","https://openalex.org/W2076094675","https://openalex.org/W2082110869","https://openalex.org/W2084619794","https://openalex.org/W2086957099","https://openalex.org/W2087949621","https://openalex.org/W2094642658","https://openalex.org/W2095537449","https://openalex.org/W2110872379","https://openalex.org/W2114893304","https://openalex.org/W2116261340","https://openalex.org/W2118233996","https://openalex.org/W2120436453","https://openalex.org/W2124564120","https://openalex.org/W2137195231","https://openalex.org/W2143981217","https://openalex.org/W2144890301","https://openalex.org/W2147993766","https://openalex.org/W2151220474","https://openalex.org/W2156115804","https://openalex.org/W2156495637","https://openalex.org/W2164318957","https://openalex.org/W2314977235","https://openalex.org/W2315991577","https://openalex.org/W2316286796","https://openalex.org/W2316564661","https://openalex.org/W2317538483","https://openalex.org/W2327926741","https://openalex.org/W2328622940","https://openalex.org/W2463863946","https://openalex.org/W2567576169","https://openalex.org/W2748853009","https://openalex.org/W2769473286","https://openalex.org/W2806304629","https://openalex.org/W2891274957","https://openalex.org/W2936390111","https://openalex.org/W2952025726","https://openalex.org/W2967999959","https://openalex.org/W2979795026","https://openalex.org/W2986492043","https://openalex.org/W3015173440","https://openalex.org/W3015189775","https://openalex.org/W3080731079","https://openalex.org/W3200419434","https://openalex.org/W3210007004","https://openalex.org/W4285013424"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2935759653","https://openalex.org/W3105167352","https://openalex.org/W54078636","https://openalex.org/W2954470139","https://openalex.org/W1501425562","https://openalex.org/W2902782467","https://openalex.org/W3084825885","https://openalex.org/W2298861036","https://openalex.org/W3148032049"],"abstract_inverted_index":{"P-NMR":[0],"parameters":[1],"for":[2],"triphenylphosphine":[3,6],"oxide":[4],"and":[5,25,38,105,128,167],"in":[7,62,121,158,162],"chloroform":[8],"have":[9],"been":[10,97],"extensively":[11],"investigated":[12],"by":[13],"testing":[14],"different":[15,101],"solvation":[16],"models.":[17,29],"The":[18,65,92,144],"solvent":[19,110],"is":[20,125],"described":[21],"implicitly,":[22],"mixed":[23],"implicitly/explicitly,":[24],"using":[26],"full":[27],"explicit":[28],"Polarizable":[30],"continuum":[31],"model":[32],"(PCM),":[33],"molecular":[34],"dynamic":[35],"(MD)":[36],"simulations,":[37,85],"hybrid":[39],"quantum":[40],"mechanics/molecular":[41],"mechanics":[42],"(QM/MM)":[43],"calculations":[44],"are":[45],"used":[46,86],"to":[47,87,148,152],"disclose":[48],"the":[49,57,60,68,107,113,122,138],"effects":[50],"of":[51,59,71,78,103,109,140],"solute/solvent":[52],"interactions":[53],"and,":[54],"more":[55],"generally,":[56],"role":[58],"embedding":[61],"NMR":[63],"simulations.":[64],"results":[66],"show":[67],"beneficial":[69],"effect":[70],"carrying":[72],"out":[73],"QM/MM":[74,155],"optimizations":[75],"on":[76,130],"top":[77],"geometries":[79],"directly":[80],"extracted":[81],"from":[82],"classical":[83],"MD":[84],"ensure":[88],"representative":[89],"conformational":[90],"sampling.":[91],"nuclear":[93,141],"shielding":[94,142],"convergence":[95,139],"has":[96],"tested":[98,129],"against":[99],"a":[100,150],"number":[102],"snapshots":[104],"with":[106],"inclusion":[108],"shells":[111],"into":[112],"QM":[114],"region.":[115],"An":[116],"automated":[117],"MD//QM/MM//GIAO":[118],"protocol,":[119],"implemented":[120],"COBRAMM":[123],"package,":[124],"here":[126],"proposed":[127],"trimethyl":[131],"phosphite":[132],"showing":[133],"that":[134],"our":[135],"approach":[136],"boosts":[137],"satisfactorily.":[143],"present":[145],"work":[146],"aims":[147],"be":[149],"stepping-stone":[151],"assess":[153],"proper":[154],"computational":[156],"strategies":[157],"simulating":[159],"chemical":[160],"shifts":[161],"non-homogeneous":[163],"systems":[164],"like":[165],"supramolecular":[166],"biological":[168],"systems.":[169]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":4}],"updated_date":"2026-07-28T07:46:37.118299","created_date":"2024-03-23T00:00:00"}
