{"id":"https://openalex.org/W2062837005","doi":"https://doi.org/10.1021/ci5003729","title":"Accurate Prediction of Adsorption Energies on Graphene, Using a Dispersion-Corrected Semiempirical Method Including Solvation","display_name":"Accurate Prediction of Adsorption Energies on Graphene, Using a Dispersion-Corrected Semiempirical Method Including Solvation","publication_year":2014,"publication_date":"2014-08-04","ids":{"openalex":"https://openalex.org/W2062837005","doi":"https://doi.org/10.1021/ci5003729","mag":"2062837005","pmid":"https://pubmed.ncbi.nlm.nih.gov/25089840"},"language":"en","primary_location":{"id":"doi:10.1021/ci5003729","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci5003729","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/A5055569704","display_name":"Mark A. Vincent","orcid":"https://orcid.org/0000-0002-2973-8960"},"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"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Mark A. Vincent","raw_affiliation_strings":["School of Chemistry, University of Manchester, Manchester M13 9PL, United Kingdom"],"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Manchester, Manchester M13 9PL, United Kingdom","institution_ids":["https://openalex.org/I28407311"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020254849","display_name":"Ian H. Hillier","orcid":null},"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"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Ian H. Hillier","raw_affiliation_strings":["School of Chemistry, University of Manchester, Manchester M13 9PL, United Kingdom"],"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Manchester, Manchester M13 9PL, United Kingdom","institution_ids":["https://openalex.org/I28407311"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5055569704"],"corresponding_institution_ids":["https://openalex.org/I28407311"],"apc_list":null,"apc_paid":null,"fwci":2.0856,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.8732893,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"54","issue":"8","first_page":"2255","last_page":"2260"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10083","display_name":"Graphene research and applications","score":1.0,"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"}},"topics":[{"id":"https://openalex.org/T10083","display_name":"Graphene research and applications","score":1.0,"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/T10275","display_name":"2D Materials and Applications","score":0.9983999729156494,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.998199999332428,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.8761194348335266},{"id":"https://openalex.org/keywords/adsorption","display_name":"Adsorption","score":0.8292608261108398},{"id":"https://openalex.org/keywords/graphene","display_name":"Graphene","score":0.7192003130912781},{"id":"https://openalex.org/keywords/dispersion","display_name":"Dispersion (optics)","score":0.6322437524795532},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5986394286155701},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.4941416084766388},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.4579469561576843},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.44334906339645386},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3813214898109436},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.35730648040771484},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3213362693786621},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.15775763988494873},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.14872941374778748},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.10408711433410645}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.8761194348335266},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.8292608261108398},{"id":"https://openalex.org/C30080830","wikidata":"https://www.wikidata.org/wiki/Q169917","display_name":"Graphene","level":2,"score":0.7192003130912781},{"id":"https://openalex.org/C177562468","wikidata":"https://www.wikidata.org/wiki/Q182893","display_name":"Dispersion (optics)","level":2,"score":0.6322437524795532},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5986394286155701},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.4941416084766388},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4579469561576843},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.44334906339645386},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3813214898109436},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.35730648040771484},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3213362693786621},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15775763988494873},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.14872941374778748},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.10408711433410645},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000327","descriptor_name":"Adsorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000327","descriptor_name":"Adsorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000327","descriptor_name":"Adsorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005030","descriptor_name":"Ethylenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005030","descriptor_name":"Ethylenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005030","descriptor_name":"Ethylenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006108","descriptor_name":"Graphite","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006108","descriptor_name":"Graphite","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006108","descriptor_name":"Graphite","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"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":"D009570","descriptor_name":"Nitriles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009570","descriptor_name":"Nitriles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009570","descriptor_name":"Nitriles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011721","descriptor_name":"Pyrenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011721","descriptor_name":"Pyrenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011721","descriptor_name":"Pyrenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"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":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci5003729","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci5003729","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:25089840","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25089840","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":[{"score":0.7400000095367432,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W1964391885","https://openalex.org/W1971803965","https://openalex.org/W1988091937","https://openalex.org/W1990940711","https://openalex.org/W1995818918","https://openalex.org/W2008558900","https://openalex.org/W2014935324","https://openalex.org/W2017050342","https://openalex.org/W2017910895","https://openalex.org/W2020306845","https://openalex.org/W2025741738","https://openalex.org/W2032150403","https://openalex.org/W2034465848","https://openalex.org/W2044591029","https://openalex.org/W2050480585","https://openalex.org/W2051220295","https://openalex.org/W2051993107","https://openalex.org/W2054688752","https://openalex.org/W2057315389","https://openalex.org/W2058122340","https://openalex.org/W2058834481","https://openalex.org/W2064142965","https://openalex.org/W2070681568","https://openalex.org/W2073685932","https://openalex.org/W2074744278","https://openalex.org/W2080709819","https://openalex.org/W2081939952","https://openalex.org/W2082041430","https://openalex.org/W2087915438","https://openalex.org/W2092157292","https://openalex.org/W2094029647","https://openalex.org/W2102040878","https://openalex.org/W2112850441","https://openalex.org/W2125284466","https://openalex.org/W2125612486","https://openalex.org/W2135666985","https://openalex.org/W2140886907","https://openalex.org/W2150697053","https://openalex.org/W2160144694","https://openalex.org/W2313580124","https://openalex.org/W2319671714","https://openalex.org/W2323299649","https://openalex.org/W2328718583"],"related_works":["https://openalex.org/W2606452130","https://openalex.org/W3149465128","https://openalex.org/W3196929922","https://openalex.org/W2377562106","https://openalex.org/W3103904106","https://openalex.org/W2081887179","https://openalex.org/W4321795992","https://openalex.org/W2328592354","https://openalex.org/W3033906315","https://openalex.org/W1578765583"],"abstract_inverted_index":{"The":[0,78],"accurate":[1],"prediction":[2],"of":[3,7,15,22,53,59,81,87,97],"the":[4,13,20,50,57,76,95,100],"adsorption":[5,51,79],"energies":[6,52,80],"unsaturated":[8,54],"molecules":[9,23],"on":[10,61],"graphene":[11],"in":[12,72],"presence":[14],"water":[16],"is":[17],"essential":[18],"for":[19,44],"design":[21],"that":[24,30,38],"can":[25,31,48],"modify":[26],"its":[27,33],"properties":[28],"and":[29,56,71,84],"aid":[32],"processability.":[34],"We":[35],"here":[36],"show":[37],"a":[39,85],"semiempirical":[40],"MO":[41],"method":[42],"corrected":[43],"dispersive":[45],"interactions":[46],"(PM6-DH2)":[47],"predict":[49],"hydrocarbons":[55],"effect":[58,96],"substitution":[60],"these":[62],"values":[63,70],"to":[64,68],"an":[65],"accuracy":[66],"comparable":[67],"DFT":[69],"good":[73],"agreement":[74],"with":[75,94],"experiment.":[77],"TCNE,":[82],"TCNQ,":[83],"number":[86],"sulfonated":[88],"pyrenes":[89],"are":[90],"also":[91],"predicted,":[92],"along":[93],"hydration":[98],"using":[99],"COSMO":[101],"model.":[102]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":7}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
