{"id":"https://openalex.org/W2005379899","doi":"https://doi.org/10.1186/1758-2946-6-s1-o19","title":"Simulating \u201csoft\u201d electronics","display_name":"Simulating \u201csoft\u201d electronics","publication_year":2014,"publication_date":"2014-03-01","ids":{"openalex":"https://openalex.org/W2005379899","doi":"https://doi.org/10.1186/1758-2946-6-s1-o19","mag":"2005379899","pmid":"https://pubmed.ncbi.nlm.nih.gov/24765117","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/3980059"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-6-s1-o19","doi":"https://doi.org/10.1186/1758-2946-6-s1-o19","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-o19","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-O19","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,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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"},"volume":null,"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-O19","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5017203543","display_name":"Timothy Clark","orcid":"https://orcid.org/0000-0001-7931-4659","observed_orcids":["https://orcid.org/0000-0001-7931-4659"]},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Tim Clark","raw_affiliation_strings":["Computer-Chemie-Centrum, Department Chemie und Pharmazie, Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstra\u00dfe 25, 91052 Erlangen, Germany","Computer-Chemie-Centrum, Department Chemie und Pharmazie, Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg, Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer-Chemie-Centrum, Department Chemie und Pharmazie, Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstra\u00dfe 25, 91052 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Computer-Chemie-Centrum, Department Chemie und Pharmazie, Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg, Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5017203543"],"corresponding_institution_ids":["https://openalex.org/I181369854"],"apc_list":{"value":2390,"currency":"USD","value_usd":2390},"apc_paid":{"value":2390,"currency":"USD","value_usd":2390},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.09219685,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"6","issue":"S1","first_page":"O19","last_page":"O19"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5630000233650208,"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":0.5630000233650208,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.2939000129699707,"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/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.04399999976158142,"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/soft-electronics","display_name":"soft electronics","score":0.8080000281333923},{"id":"https://openalex.org/keywords/organic-field-effect-transistors","display_name":"organic field-effect transistors","score":0.8600000143051147},{"id":"https://openalex.org/keywords/self-assembled-monolayers","display_name":"self-assembled monolayers","score":0.9150000214576721},{"id":"https://openalex.org/keywords/parallelization-strategies","display_name":"parallelization strategies","score":0.5040000081062317},{"id":"https://openalex.org/keywords/conformational-sampling","display_name":"conformational sampling","score":0.8190000057220459}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.672126829624176},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.6557163000106812},{"id":"https://openalex.org/C138331895","wikidata":"https://www.wikidata.org/wiki/Q11650","display_name":"Electronics","level":2,"score":0.6243574619293213},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.5213324427604675},{"id":"https://openalex.org/C123057669","wikidata":"https://www.wikidata.org/wiki/Q899903","display_name":"Molecular electronics","level":3,"score":0.4690841734409332},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.4239782691001892},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.41969674825668335},{"id":"https://openalex.org/C172385210","wikidata":"https://www.wikidata.org/wiki/Q5339","display_name":"Transistor","level":3,"score":0.4140954911708832},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3558090031147003},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2709317207336426},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.1996137797832489},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19648286700248718},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.18914753198623657},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.17417189478874207},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.12540242075920105},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.11402353644371033},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.08813062310218811},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.07737091183662415},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C165801399","wikidata":"https://www.wikidata.org/wiki/Q25428","display_name":"Voltage","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/1758-2946-6-s1-o19","doi":"https://doi.org/10.1186/1758-2946-6-s1-o19","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-o19","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-O19","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,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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:2972147","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3980059","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:3980059","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3980059","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmid:24765117","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24765117","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 cheminformatics","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-6-s1-o19","doi":"https://doi.org/10.1186/1758-2946-6-s1-o19","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-o19","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-O19","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,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2005379899.pdf","grobid_xml":"https://content.openalex.org/works/W2005379899.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W420803696","https://openalex.org/W2464028557","https://openalex.org/W2122363449","https://openalex.org/W2950674337","https://openalex.org/W2322590085","https://openalex.org/W2586907474","https://openalex.org/W2011966689","https://openalex.org/W1967574192","https://openalex.org/W2013500424","https://openalex.org/W2145319844"],"abstract_inverted_index":{"Simulating":[0],"electronic":[1],"devices":[2],"built":[3],"from":[4,35],"flexible":[5],"organic":[6],"molecules":[7],"requires":[8],"both":[9],"adequate":[10],"conformational":[11],"sampling":[12],"and":[13,75,108,136,139],"a":[14,90],"reliable":[15],"quantum":[16,45,61],"mechanical":[17,46,62],"description":[18],"of":[19,22,58,72,101,126],"the":[20,23,48,52,60,102,120,129,137],"electronics":[21],"system.\r\n\r\nThe":[24],"former":[25],"is":[26],"best":[27],"achieved":[28],"using":[29,128],"classical":[30,53],"(force":[31],"field)":[32],"molecular-dynamics":[33],"simulations,":[34],"which":[36],"individual":[37],"geometries":[38],"(\u201csnapshots\u201d)":[39],"can":[40],"be":[41,66,134,144],"used":[42,87],"for":[43],"subsequent":[44],"calculations.\r\n\r\nAs":[47],"repeating":[49],"unit":[50],"in":[51,88],"simulations":[54,94,127],"typically":[55],"involves":[56],"thousands":[57,71],"atoms,":[59],"techniques":[63,110,130],"must":[64],"also":[65],"able":[67,145],"to":[68,92,143,146],"handle":[69],"many":[70,149],"atoms":[73,152],"quickly":[74],"effectively":[76],"on":[77,95,112,116,153],"modern":[78],"parallel":[79],"hardware.\r\n\r\nThe":[80],"newly":[81],"developed":[82],"EMPIRE":[83],"program":[84],"has":[85],"been":[86],"such":[89],"scheme":[91],"perform":[93],"self-assembled-monolayer":[96],"field-effect":[97],"transistors":[98],"(SAMFETs).":[99],"Calculations":[100],"size":[103],"needed":[104],"require":[105],"novel":[106],"interpretation":[107],"post-processing":[109],"based":[111],"local":[113],"properties":[114],"calculated":[115],"grids,":[117],"rather":[118],"than":[119],"more":[121],"traditional":[122],"population":[123],"analyses.\r\n\r\nThe":[124],"results":[125],"described":[131],"above":[132],"will":[133],"presented":[135],"algorithms":[138],"parallelization":[140],"strategies":[141],"implemented":[142],"calculate":[147],"as":[148,150],"100,000":[151],"1,024":[154],"cores.":[155]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2016-06-24T00:00:00"}
