{"id":"https://openalex.org/W2042126044","doi":"https://doi.org/10.1186/1758-2946-3-s1-o14","title":"De novodesign of molecular wires with optimal properties for solar energy conversion","display_name":"De novodesign of molecular wires with optimal properties for solar energy conversion","publication_year":2011,"publication_date":"2011-04-19","ids":{"openalex":"https://openalex.org/W2042126044","doi":"https://doi.org/10.1186/1758-2946-3-s1-o14","mag":"2042126044"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-3-s1-o14","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-o14","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-S1-O14","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-S1-O14","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5036721569","display_name":"Noel M. O\u2019Boyle","orcid":"https://orcid.org/0000-0003-4879-2003"},"institutions":[{"id":"https://openalex.org/I27577105","display_name":"University College Cork","ror":"https://ror.org/03265fv13","country_code":"IE","type":"education","lineage":["https://openalex.org/I27577105"]}],"countries":["IE"],"is_corresponding":true,"raw_author_name":"Noel M O\u2019Boyle","raw_affiliation_strings":["Analytical and Biological Chemistry Research Facility, University College Cork, Cork, Ireland"],"affiliations":[{"raw_affiliation_string":"Analytical and Biological Chemistry Research Facility, University College Cork, Cork, Ireland","institution_ids":["https://openalex.org/I27577105"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083865745","display_name":"Casey M. Campbell","orcid":null},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Casey M Campbell","raw_affiliation_strings":["Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania, 15260, USA","Dept. of Chemistry, Univ. of Pittsburgh, Pittsburgh, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania, 15260, USA","institution_ids":["https://openalex.org/I170201317"]},{"raw_affiliation_string":"Dept. of Chemistry, Univ. of Pittsburgh, Pittsburgh, USA","institution_ids":["https://openalex.org/I170201317"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069354331","display_name":"Geoffrey Hutchison","orcid":"https://orcid.org/0000-0002-1757-1980"},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Geoffrey R Hutchison","raw_affiliation_strings":["Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania, 15260, USA","Dept. of Chemistry, Univ. of Pittsburgh, Pittsburgh, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania, 15260, USA","institution_ids":["https://openalex.org/I170201317"]},{"raw_affiliation_string":"Dept. of Chemistry, Univ. of Pittsburgh, Pittsburgh, USA","institution_ids":["https://openalex.org/I170201317"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5036721569"],"corresponding_institution_ids":["https://openalex.org/I27577105"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":9.6976,"has_fulltext":true,"cited_by_count":182,"citation_normalized_percentile":{"value":0.98347484,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"3","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.9998999834060669,"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"}},{"id":"https://openalex.org/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9991999864578247,"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"}},{"id":"https://openalex.org/T10660","display_name":"Conducting polymers and applications","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/2507","display_name":"Polymers and Plastics"},"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/cheminformatics","display_name":"Cheminformatics","score":0.8827895522117615},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5666007995605469},{"id":"https://openalex.org/keywords/photovoltaic-system","display_name":"Photovoltaic system","score":0.5080537796020508},{"id":"https://openalex.org/keywords/organic-solar-cell","display_name":"Organic solar cell","score":0.46258968114852905},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.43470197916030884},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.43260568380355835},{"id":"https://openalex.org/keywords/genetic-algorithm","display_name":"Genetic algorithm","score":0.4301831126213074},{"id":"https://openalex.org/keywords/solar-energy","display_name":"Solar energy","score":0.4270067811012268},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.35289686918258667},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.33116284012794495},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.32241618633270264},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.26102563738822937},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.23656362295150757},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.21954989433288574},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.1060793399810791},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.09665346145629883},{"id":"https://openalex.org/keywords/electrical-engineering","display_name":"Electrical engineering","score":0.08848631381988525}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.8827895522117615},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5666007995605469},{"id":"https://openalex.org/C41291067","wikidata":"https://www.wikidata.org/wiki/Q1897785","display_name":"Photovoltaic system","level":2,"score":0.5080537796020508},{"id":"https://openalex.org/C91614233","wikidata":"https://www.wikidata.org/wiki/Q1472888","display_name":"Organic solar cell","level":3,"score":0.46258968114852905},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.43470197916030884},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.43260568380355835},{"id":"https://openalex.org/C8880873","wikidata":"https://www.wikidata.org/wiki/Q187787","display_name":"Genetic algorithm","level":2,"score":0.4301831126213074},{"id":"https://openalex.org/C541104983","wikidata":"https://www.wikidata.org/wiki/Q40015","display_name":"Solar energy","level":2,"score":0.4270067811012268},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.35289686918258667},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.33116284012794495},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.32241618633270264},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.26102563738822937},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.23656362295150757},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.21954989433288574},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.1060793399810791},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.09665346145629883},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.08848631381988525},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1186/1758-2946-3-s1-o14","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-o14","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-S1-O14","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:2091925","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3083544","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,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-3-s1-o14","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-o14","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-S1-O14","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8299999833106995}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2042126044.pdf","grobid_xml":"https://content.openalex.org/works/W2042126044.grobid-xml"},"referenced_works_count":2,"referenced_works":["https://openalex.org/W2047951832","https://openalex.org/W2100077118"],"related_works":["https://openalex.org/W4382246684","https://openalex.org/W4387845407","https://openalex.org/W2902857455","https://openalex.org/W4207004502","https://openalex.org/W4212982662","https://openalex.org/W2160244398","https://openalex.org/W2907885506","https://openalex.org/W2022444336","https://openalex.org/W4207063555","https://openalex.org/W2601867172"],"abstract_inverted_index":{"The":[0],"area":[1],"of":[2,43,50,65,100],"organic":[3],"photovoltaic":[4],"materials":[5],"has":[6],"elicited":[7],"great":[8],"interest":[9],"in":[10],"both":[11,79],"the":[12,63],"scientific":[13],"and":[14,24,86],"technological":[15],"communities":[16],"due":[17],"to":[18,21,61,82],"its":[19],"potential":[20],"deliver":[22],"cheap":[23],"highly":[25],"efficient":[26],"solar":[27],"cells":[28],"[1].":[29],"To":[30],"date,":[31],"however,":[32],"such":[33],"so-called":[34],"molecular":[35,68],"wires":[36,69],"have":[37,97],"typically":[38],"yielded":[39],"energy":[40],"conversion":[41],"efficiencies":[42,104,110],"only":[44],"~5-6%":[45],"despite":[46],"a":[47,58],"theoretical":[48],"maximum":[49],"13%":[51],"[2].\r\n\r\nWe":[52],"present":[53],"an":[54],"approach":[55,77],"that":[56],"uses":[57],"genetic":[59],"algorithm":[60],"search":[62],"space":[64],"synthetically":[66],"accessible":[67],"for":[70],"those":[71],"with":[72,102,109],"optimal":[73],"electronic":[74],"structures.":[75],"This":[76],"combines":[78],"cheminformatics":[80],"(SMILES":[81],"3D":[83],"using":[84,91],"OpenBabel)":[85],"computational":[87],"chemistry":[88],"(semi-empirical":[89],"calculations":[90],"Gaussian09).":[92],"Using":[93],"this":[94],"method,":[95],"we":[96],"found":[98],"hundreds":[99],"candidates":[101],"predicted":[103],"over":[105,111],"8%":[106],"including":[107],"many":[108],"10%.":[112]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":60},{"year":2020,"cited_by_count":12},{"year":2019,"cited_by_count":11},{"year":2018,"cited_by_count":14},{"year":2017,"cited_by_count":21},{"year":2016,"cited_by_count":18},{"year":2015,"cited_by_count":8},{"year":2014,"cited_by_count":20},{"year":2013,"cited_by_count":12},{"year":2012,"cited_by_count":4}],"updated_date":"2026-03-18T14:38:29.013473","created_date":"2025-10-10T00:00:00"}