{"id":"https://openalex.org/W2557445784","doi":"https://doi.org/10.1063/1.4968035","title":"Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study","display_name":"Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study","publication_year":2016,"publication_date":"2016-11-28","ids":{"openalex":"https://openalex.org/W2557445784","doi":"https://doi.org/10.1063/1.4968035","mag":"2557445784","pmid":"https://pubmed.ncbi.nlm.nih.gov/27908144"},"language":"en","primary_location":{"id":"doi:10.1063/1.4968035","doi":"https://doi.org/10.1063/1.4968035","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.4968035","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://eprints.lancs.ac.uk/id/eprint/83076/2/PEECM_paper_postref_clean.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5052112204","display_name":"Eszter Makkos","orcid":"https://orcid.org/0000-0002-6670-6677","observed_orcids":["https://orcid.org/0000-0002-6670-6677"]},"institutions":[{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Eszter Makkos","raw_affiliation_strings":["University College London 1 Department of Chemistry, , 20 Gordon Street, London WC1H 0AJ, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University College London 1 Department of Chemistry, , 20 Gordon Street, London WC1H 0AJ, United Kingdom","institution_ids":["https://openalex.org/I45129253"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026280150","display_name":"Andrew Kerridge","orcid":"https://orcid.org/0000-0002-2876-1202","observed_orcids":["https://orcid.org/0000-0002-2876-1202"]},"institutions":[{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]},{"id":"https://openalex.org/I67415387","display_name":"Lancaster University","ror":"https://ror.org/04f2nsd36","country_code":"GB","type":"education","lineage":["https://openalex.org/I67415387"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Andrew Kerridge","raw_affiliation_strings":["Lancaster University 2 Department of Chemistry, , Bailrigg, Lancaster LA1 4YB, United Kingdom","University College London 1 Department of Chemistry, , 20 Gordon Street, London WC1H 0AJ, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lancaster University 2 Department of Chemistry, , Bailrigg, Lancaster LA1 4YB, United Kingdom","institution_ids":["https://openalex.org/I67415387"]},{"raw_affiliation_string":"University College London 1 Department of Chemistry, , 20 Gordon Street, London WC1H 0AJ, United Kingdom","institution_ids":["https://openalex.org/I45129253"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024250036","display_name":"Jonathan P. Austin","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I193541982","display_name":"National Nuclear Laboratory","ror":"https://ror.org/051n2dc24","country_code":"GB","type":"facility","lineage":["https://openalex.org/I193541982"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jonathan Austin","raw_affiliation_strings":["3National Nuclear Laboratory, Chadwick House, Birchwood Park, Warrington WA3 6AE, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"3National Nuclear Laboratory, Chadwick House, Birchwood Park, Warrington WA3 6AE, United Kingdom","institution_ids":["https://openalex.org/I193541982"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5084768095","display_name":"Nikolas Kaltsoyannis","orcid":"https://orcid.org/0000-0003-0293-5742","observed_orcids":["https://orcid.org/0000-0003-0293-5742"]},"institutions":[{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]},{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Nikolas Kaltsoyannis","raw_affiliation_strings":["The University of Manchester 4 School of Chemistry, , Manchester M13 9PL, United Kingdom","University College London 1 Department of Chemistry, , 20 Gordon Street, London WC1H 0AJ, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0003-0293-5742","affiliations":[{"raw_affiliation_string":"The University of Manchester 4 School of Chemistry, , Manchester M13 9PL, United Kingdom","institution_ids":["https://openalex.org/I28407311"]},{"raw_affiliation_string":"University College London 1 Department of Chemistry, , 20 Gordon Street, London WC1H 0AJ, United Kingdom","institution_ids":["https://openalex.org/I45129253"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":0.5994,"has_fulltext":true,"cited_by_count":11,"citation_normalized_percentile":{"value":0.65772031,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"145","issue":"20","first_page":"204708","last_page":"204708"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9854000210762024,"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":0.9854000210762024,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.002300000051036477,"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"}},{"id":"https://openalex.org/T12524","display_name":"Chemical Synthesis and Characterization","score":0.0010999999940395355,"subfield":{"id":"https://openalex.org/subfields/2311","display_name":"Waste Management and Disposal"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/brucite","display_name":"brucite","score":0.796999990940094},{"id":"https://openalex.org/keywords/magnesium-hydroxide","display_name":"magnesium hydroxide","score":0.7570000290870667},{"id":"https://openalex.org/keywords/ion-adsorption","display_name":"ion adsorption","score":0.847000002861023},{"id":"https://openalex.org/keywords/adsorption-energy","display_name":"adsorption energy","score":0.699999988079071},{"id":"https://openalex.org/keywords/cation-substitution","display_name":"cation substitution","score":0.6759999990463257},{"id":"https://openalex.org/keywords/strontium","display_name":"strontium","score":0.8069999814033508},{"id":"https://openalex.org/keywords/cesium","display_name":"cesium","score":0.9380000233650208},{"id":"https://openalex.org/keywords/calcium","display_name":"calcium","score":0.8809999823570251}],"concepts":[{"id":"https://openalex.org/C2777216531","wikidata":"https://www.wikidata.org/wiki/Q419250","display_name":"Brucite","level":3,"score":0.9783355593681335},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7666699886322021},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.7006996273994446},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.5986369252204895},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.5256327986717224},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.48294466733932495},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.46102815866470337},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4445230960845947},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.40765851736068726},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.36601752042770386},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3211449384689331},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.2857145667076111},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.24784395098686218},{"id":"https://openalex.org/C543218039","wikidata":"https://www.wikidata.org/wiki/Q660","display_name":"Magnesium","level":2,"score":0.10660353302955627},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.09712907671928406},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0886414647102356},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1063/1.4968035","doi":"https://doi.org/10.1063/1.4968035","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.4968035","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:27908144","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27908144","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 chemical physics","raw_type":"Journal Article"},{"id":"pmh:oai:eprints.lancs.ac.uk:83076","doi":null,"is_oa":true,"landing_page_url":"https://eprints.lancs.ac.uk/id/eprint/83076/2/PEECM_paper_postref_clean.pdf","pdf_url":"https://eprints.lancs.ac.uk/id/eprint/83076/2/PEECM_paper_postref_clean.pdf","source":{"id":"https://openalex.org/S4306401916","display_name":"Lancaster EPrints (Lancaster University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67415387","host_organization_name":"Lancaster University","host_organization_lineage":["https://openalex.org/I67415387"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Journal Article"},{"id":"pmh:oai:pure.atira.dk:openaire/f42778cd-3a0e-479f-88ba-8f50c2c98afc","doi":null,"is_oa":true,"landing_page_url":"https://research.manchester.ac.uk/en/publications/f42778cd-3a0e-479f-88ba-8f50c2c98afc","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Kaltsoyannis, N, Makkos, E, Kerridge, A & Austin, J P 2016, 'Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study', The Journal of chemical physics, vol. 145, 204708. https://doi.org/10.1063/1.4968035","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:eprints.lancs.ac.uk:83076","doi":null,"is_oa":true,"landing_page_url":"https://eprints.lancs.ac.uk/id/eprint/83076/2/PEECM_paper_postref_clean.pdf","pdf_url":"https://eprints.lancs.ac.uk/id/eprint/83076/2/PEECM_paper_postref_clean.pdf","source":{"id":"https://openalex.org/S4306401916","display_name":"Lancaster EPrints (Lancaster University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67415387","host_organization_name":"Lancaster University","host_organization_lineage":["https://openalex.org/I67415387"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Journal Article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1670985171","display_name":"MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM","funder_award_id":"EP/L000202/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G1803143170","display_name":"Decommissioning, Immobilisation and Storage soluTIons for NuClear wasTe InVEntories (DISTINCTIVE)","funder_award_id":"EP/L014041/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G1841858939","display_name":null,"funder_award_id":"(EP/L000202)","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G3212891389","display_name":"Theoretical studies of actinide complexation with macrocyclic ligands: identifying synthetic targets and real-world applications","funder_award_id":"EP/J002208/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G638445856","display_name":null,"funder_award_id":"EP/J002208/2","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320311289","display_name":"Nuclear Decommissioning Authority","ror":"https://ror.org/01mdbyv68"},{"id":"https://openalex.org/F4320320283","display_name":"Imperial College London","ror":"https://ror.org/041kmwe10"},{"id":"https://openalex.org/F4320320286","display_name":"University College London","ror":"https://ror.org/02jx3x895"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2557445784.pdf","grobid_xml":"https://content.openalex.org/works/W2557445784.grobid-xml"},"referenced_works_count":81,"referenced_works":["https://openalex.org/W173997533","https://openalex.org/W1560397074","https://openalex.org/W1825401632","https://openalex.org/W1892167034","https://openalex.org/W1922060510","https://openalex.org/W1965944029","https://openalex.org/W1968743472","https://openalex.org/W1968954410","https://openalex.org/W1973985750","https://openalex.org/W1974170133","https://openalex.org/W1976414617","https://openalex.org/W1978986287","https://openalex.org/W1981368803","https://openalex.org/W1982405945","https://openalex.org/W1983330446","https://openalex.org/W1984419625","https://openalex.org/W1988091937","https://openalex.org/W1992253310","https://openalex.org/W1992963463","https://openalex.org/W1993383767","https://openalex.org/W1994098092","https://openalex.org/W1996138131","https://openalex.org/W2002762044","https://openalex.org/W2005596689","https://openalex.org/W2005707031","https://openalex.org/W2007589737","https://openalex.org/W2014449079","https://openalex.org/W2016800344","https://openalex.org/W2017970125","https://openalex.org/W2019570081","https://openalex.org/W2022470359","https://openalex.org/W2025214953","https://openalex.org/W2025952360","https://openalex.org/W2029638941","https://openalex.org/W2032719166","https://openalex.org/W2038413105","https://openalex.org/W2039460433","https://openalex.org/W2044591029","https://openalex.org/W2047017969","https://openalex.org/W2047775928","https://openalex.org/W2049977891","https://openalex.org/W2062005577","https://openalex.org/W2064940710","https://openalex.org/W2065376583","https://openalex.org/W2068076651","https://openalex.org/W2068569824","https://openalex.org/W2069679394","https://openalex.org/W2069742811","https://openalex.org/W2073813840","https://openalex.org/W2075045264","https://openalex.org/W2076407859","https://openalex.org/W2078146328","https://openalex.org/W2080210283","https://openalex.org/W2080742092","https://openalex.org/W2081888622","https://openalex.org/W2085341294","https://openalex.org/W2091971148","https://openalex.org/W2092157292","https://openalex.org/W2093285190","https://openalex.org/W2100452395","https://openalex.org/W2104994649","https://openalex.org/W2105445892","https://openalex.org/W2132525235","https://openalex.org/W2144763950","https://openalex.org/W2148941593","https://openalex.org/W2149678884","https://openalex.org/W2157282009","https://openalex.org/W2239381298","https://openalex.org/W2292621828","https://openalex.org/W2315985754","https://openalex.org/W2321912233","https://openalex.org/W2323502104","https://openalex.org/W2325863482","https://openalex.org/W2330046102","https://openalex.org/W2332069503","https://openalex.org/W2332386413","https://openalex.org/W2333598814","https://openalex.org/W2483548563","https://openalex.org/W2489100286","https://openalex.org/W2507559161","https://openalex.org/W2515985242"],"related_works":["https://openalex.org/W2770236525","https://openalex.org/W2911271573","https://openalex.org/W2001273185","https://openalex.org/W7134186948","https://openalex.org/W2039461657","https://openalex.org/W2075064193","https://openalex.org/W2747087486","https://openalex.org/W1683275090","https://openalex.org/W4413479057","https://openalex.org/W2313991594"],"abstract_inverted_index":{"Density":[0],"functional":[1],"theory":[2,207],"(DFT)":[3],"at":[4],"the":[5,13,22,34,37,40,43,50,69,104,118,131,143,151,156,162,169,176,205,212],"generalised":[6],"gradient":[7],"approximation":[8],"level":[9],"is":[10,57],"employed":[11,116],"within":[12],"periodic":[14,60,137,170,220],"electrostatic":[15],"embedded":[16,105],"cluster":[17,106],"method":[18],"(PEECM)":[19],"to":[20,32,65,91,136,160,175,219],"model":[21],"brucite":[23,94,128,148,187],"(0001)":[24],"surface.":[25],"Three":[26],"representative":[27],"studies":[28],"are":[29,89,100,115,133,158],"then":[30],"used":[31],"demonstrate":[33],"reliability":[35],"of":[36,42,45,71,77,80,112,123,142,155,168,181,208],"PEECM":[38,132,157,172,213],"for":[39,68,117],"description":[41],"interactions":[44],"various":[46],"ionic":[47],"species":[48],"with":[49,59,93,130],"layered":[51],"Mg(OH)2":[52],"structure,":[53],"and":[54,86,125,140,171,178,197],"its":[55],"performance":[56],"compared":[58],"DFT,":[61],"an":[62,189],"approach":[63],"known":[64,90],"be":[66,215],"challenging":[67],"adsorption":[70,75,193],"charged":[72],"species.":[73],"The":[74,120],"energies":[76,122],"a":[78,165,216],"series":[79],"s":[81],"block":[82],"cations,":[83],"including":[84],"Sr2+":[85,126],"Cs+":[87],"which":[88],"coexist":[92],"in":[95,150,192,222],"nuclear":[96],"waste":[97],"storage":[98],"ponds,":[99],"well":[101],"described":[102],"by":[103],"model,":[107],"provided":[108],"that":[109,146,211],"basis":[110],"sets":[111],"triple-zeta":[113],"quality":[114],"adsorbates.":[119],"substitution":[121],"Ca2+":[124],"into":[127],"obtained":[129],"very":[134],"similar":[135],"DFT":[138,173,221],"results,":[139],"comparison":[141,167],"approaches":[144,174],"indicates":[145],"two":[147],"layers":[149],"quantum":[152,206],"mechanical":[153],"part":[154],"sufficient":[159],"describe":[161],"substitution.":[163],"Finally,":[164],"detailed":[166],"energetic":[177],"geometric":[179],"properties":[180],"differently":[182],"coordinated":[183],"Sr[(OH)2(H2O)4]":[184],"complexes":[185],"on":[186],"shows":[188],"excellent":[190],"agreement":[191],"energies,":[194],"Sr\u2013O":[195],"distances,":[196],"bond":[198],"critical":[199],"point":[200],"electron":[201],"densities":[202],"(obtained":[203],"via":[204],"atoms-in-molecules),":[209],"demonstrating":[210],"can":[214],"useful":[217],"alternative":[218],"these":[223],"situations.":[224]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2}],"updated_date":"2026-11-03T10:50:19.383937","created_date":"2016-12-08T00:00:00"}