{"id":"https://openalex.org/W2009719005","doi":"https://doi.org/10.1021/ct300420f","title":"Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases","display_name":"Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases","publication_year":2012,"publication_date":"2012-07-02","ids":{"openalex":"https://openalex.org/W2009719005","doi":"https://doi.org/10.1021/ct300420f","mag":"2009719005","pmid":"https://pubmed.ncbi.nlm.nih.gov/22904693"},"language":"en","primary_location":{"id":"doi:10.1021/ct300420f","doi":"https://doi.org/10.1021/ct300420f","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ct300420f","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/ct300420f","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Michael E. Foster","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I192454743","display_name":"Sandia National Laboratories California","ror":"https://ror.org/058m7ey48","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I192454743","https://openalex.org/I198811213","https://openalex.org/I4210104735"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael E. Foster","raw_affiliation_strings":["Materials Chemistry Department, Sandia\rNational Laboratories,\rLivermore, California 94551, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Materials Chemistry Department, Sandia\rNational Laboratories,\rLivermore, California 94551, United States","institution_ids":["https://openalex.org/I192454743"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022569738","display_name":"Bryan Matthew Wong","orcid":"https://orcid.org/0000-0002-3477-8043","observed_orcids":["https://orcid.org/0000-0002-3477-8043"]},"institutions":[{"id":"https://openalex.org/I192454743","display_name":"Sandia National Laboratories California","ror":"https://ror.org/058m7ey48","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I192454743","https://openalex.org/I198811213","https://openalex.org/I4210104735"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Bryan M. Wong","raw_affiliation_strings":["Materials Chemistry Department, Sandia\rNational Laboratories,\rLivermore, California 94551, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Materials Chemistry Department, Sandia\rNational Laboratories,\rLivermore, California 94551, United States","institution_ids":["https://openalex.org/I192454743"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5022569738"],"corresponding_institution_ids":["https://openalex.org/I192454743"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":{"value":4500,"currency":"USD","value_usd":4500},"fwci":7.1466,"has_fulltext":false,"cited_by_count":267,"citation_normalized_percentile":{"value":0.98006262,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"8","issue":"8","first_page":"2682","last_page":"2687"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"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":0.9984999895095825,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.00019999999494757503,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":9.999999747378752e-05,"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/fundamental-gap","display_name":"fundamental band gap","score":0.6330000162124634},{"id":"https://openalex.org/keywords/excitation-energies","display_name":"excitation energies","score":0.8980000019073486},{"id":"https://openalex.org/keywords/homo-lumo-gap","display_name":"HOMO-LUMO gap","score":0.902999997138977},{"id":"https://openalex.org/keywords/dna-nucleobases","display_name":"DNA nucleobases","score":0.9639999866485596},{"id":"https://openalex.org/keywords/rna-nucleobases","display_name":"RNA nucleobases","score":1.0},{"id":"https://openalex.org/keywords/adenine","display_name":"adenine","score":0.6650000214576721},{"id":"https://openalex.org/keywords/thymine","display_name":"thymine","score":0.9959999918937683},{"id":"https://openalex.org/keywords/cytosine","display_name":"cytosine","score":1.0},{"id":"https://openalex.org/keywords/guanine","display_name":"guanine","score":1.0},{"id":"https://openalex.org/keywords/uracil","display_name":"uracil","score":0.9980000257492065},{"id":"https://openalex.org/keywords/quasiparticle-properties","display_name":"quasiparticle properties","score":0.8050000071525574}],"concepts":[{"id":"https://openalex.org/C61234307","wikidata":"https://www.wikidata.org/wiki/Q422960","display_name":"Nucleobase","level":3,"score":0.8804000020027161},{"id":"https://openalex.org/C83581075","wikidata":"https://www.wikidata.org/wiki/Q1361503","display_name":"Excitation","level":2,"score":0.8149999976158142},{"id":"https://openalex.org/C552990157","wikidata":"https://www.wikidata.org/wiki/Q7430","display_name":"DNA","level":2,"score":0.5565000176429749},{"id":"https://openalex.org/C136479403","wikidata":"https://www.wikidata.org/wiki/Q1047683","display_name":"Quasiparticle","level":3,"score":0.5110999941825867},{"id":"https://openalex.org/C67705224","wikidata":"https://www.wikidata.org/wiki/Q11053","display_name":"RNA","level":3,"score":0.462799996137619},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4383000135421753},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4047999978065491},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.37389999628067017},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3515999913215637},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3513999879360199},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.320499986410141},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3149000108242035},{"id":"https://openalex.org/C191961535","wikidata":"https://www.wikidata.org/wiki/Q2360205","display_name":"A-DNA","level":3,"score":0.31349998712539673},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.296999990940094},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2777000069618225},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.26980000734329224}],"mesh":[],"locations_count":9,"locations":[{"id":"doi:10.1021/ct300420f","doi":"https://doi.org/10.1021/ct300420f","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ct300420f","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},{"id":"pmid:22904693","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22904693","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":"Journal of chemical theory and computation","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:1209.5735","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/1209.5735","pdf_url":"https://arxiv.org/pdf/1209.5735","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},{"id":"pmh:oai:europepmc.org:2422469","doi":null,"is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3419459","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"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":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:3419459","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3419459","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Theory Comput","raw_type":"Text"},{"id":"pmh:oai:escholarship.org/ark:/13030/qt433275k1","doi":null,"is_oa":false,"landing_page_url":"https://escholarship.org/uc/item/433275k1","pdf_url":null,"source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of chemical theory and computation, vol 8, iss 8","raw_type":"article"},{"id":"pmh:oai:escholarship.org:ark:/13030/qt433275k1","doi":null,"is_oa":false,"landing_page_url":"https://escholarship.org/uc/item/433275k1","pdf_url":null,"source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Theory and Computation, vol 8, iss 8","raw_type":"article"},{"id":"pmh:oai:osti.gov:1123366","doi":null,"is_oa":false,"landing_page_url":"https://www.osti.gov/biblio/1123366","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"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":null},{"id":"doi:10.48550/arxiv.1209.5735","doi":"https://doi.org/10.48550/arxiv.1209.5735","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.1209.5735","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1021/ct300420f","doi":"https://doi.org/10.1021/ct300420f","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ct300420f","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320338291","display_name":"Sandia National Laboratories","ror":"https://ror.org/01apwpt12"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W1974063096","https://openalex.org/W1978027692","https://openalex.org/W1983439258","https://openalex.org/W1993916004","https://openalex.org/W1997641598","https://openalex.org/W2011327487","https://openalex.org/W2014094922","https://openalex.org/W2017629110","https://openalex.org/W2021400422","https://openalex.org/W2026999155","https://openalex.org/W2034840846","https://openalex.org/W2052108833","https://openalex.org/W2053480234","https://openalex.org/W2058834811","https://openalex.org/W2062917591","https://openalex.org/W2065170050","https://openalex.org/W2066481445","https://openalex.org/W2066870295","https://openalex.org/W2086017150","https://openalex.org/W2090902604","https://openalex.org/W2121836349","https://openalex.org/W2143981217","https://openalex.org/W2157542753","https://openalex.org/W2323921122","https://openalex.org/W2329717581","https://openalex.org/W2333335030"],"related_works":[],"abstract_inverted_index":{"Using":[0],"a":[1,34,93],"nonempirically":[2,94],"tuned":[3,38,95],"range-separated":[4,70],"DFT":[5,39,84],"approach,":[6],"we":[7,65],"study":[8],"both":[9,45,101],"the":[10,60,68,90],"quasiparticle":[11],"properties":[12],"(HOMO-LUMO":[13],"fundamental":[14,102],"gaps)":[15],"and":[16,21,28,48,103,108],"excitation":[17,79,104],"energies":[18,80],"of":[19,63,92],"DNA":[20,107],"RNA":[22,109],"nucleobases":[23],"(adenine,":[24],"thymine,":[25],"cytosine,":[26],"guanine,":[27],"uracil).":[29],"Our":[30],"calculations":[31],"demonstrate":[32],"that":[33,67],"physically":[35],"motivated,":[36],"first-principles":[37],"approach":[40,97],"accurately":[41,99],"reproduces":[42],"results":[43,77,88],"from":[44],"experimental":[46],"benchmarks":[47],"more":[49],"computationally":[50],"intensive":[51],"techniques":[52],"such":[53],"as":[54],"many-body":[55],"GW":[56],"theory.":[57],"Furthermore,":[58],"in":[59,106],"same":[61],"set":[62],"nucleobases,":[64],"show":[66],"nonempirical":[69],"procedure":[71],"also":[72],"leads":[73],"to":[74,82],"significantly":[75],"improved":[76],"for":[78,98],"compared":[81],"conventional":[83],"methods.":[85],"The":[86],"present":[87],"emphasize":[89],"importance":[91],"range-separation":[96],"predicting":[100],"gaps":[105],"nucleobases.":[110]},"counts_by_year":[{"year":2026,"cited_by_count":22},{"year":2025,"cited_by_count":16},{"year":2024,"cited_by_count":33},{"year":2023,"cited_by_count":33},{"year":2022,"cited_by_count":23},{"year":2021,"cited_by_count":16},{"year":2020,"cited_by_count":17},{"year":2019,"cited_by_count":11},{"year":2018,"cited_by_count":23},{"year":2017,"cited_by_count":10},{"year":2016,"cited_by_count":20},{"year":2015,"cited_by_count":20},{"year":2014,"cited_by_count":15},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":1}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}