{"id":"https://openalex.org/W2305071482","doi":"https://doi.org/10.1109/tsmcc.2010.2040826","title":"A Service-Oriented Framework for Running Quantum Mechanical Simulations of Material Properties in a Grid Environment","display_name":"A Service-Oriented Framework for Running Quantum Mechanical Simulations of Material Properties in a Grid Environment","publication_year":2010,"publication_date":"2010-03-09","ids":{"openalex":"https://openalex.org/W2305071482","doi":"https://doi.org/10.1109/tsmcc.2010.2040826","mag":"2305071482"},"language":"en","primary_location":{"id":"doi:10.1109/tsmcc.2010.2040826","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tsmcc.2010.2040826","pdf_url":null,"source":{"id":"https://openalex.org/S4210227557","display_name":"IEEE Transactions on Systems Man and Cybernetics Part C (Applications and Reviews)","issn_l":"1094-6977","issn":["1094-6977","1558-2442"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Transactions on Systems, Man, and Cybernetics, Part C (Applications and Reviews)","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5068412241","display_name":"Xiaoyu Yang","orcid":"https://orcid.org/0000-0003-2508-4805"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I4210163714","display_name":"Department of Earth Sciences","ror":"https://ror.org/0554h7e84","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210163714"]},{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB","RU"],"is_corresponding":false,"raw_author_name":"Xiaoyu Yang","raw_affiliation_strings":["Department of Earth Sciences and Cambridge e-Science Centre, University of Cambridge, Cambridge, UK","School of Electronics and Computer Science, University of Southampton, Southampton, UK","Department of Earth Sciences and Cambridge e-Science Centre, University of Cambridge, Cambridge, UK; School of Electronics and Computer Science, University of Southampton, Southampton, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Earth Sciences and Cambridge e-Science Centre, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I4210163714","https://openalex.org/I241749"]},{"raw_affiliation_string":"School of Electronics and Computer Science, University of Southampton, Southampton, UK","institution_ids":["https://openalex.org/I43439940"]},{"raw_affiliation_string":"Department of Earth Sciences and Cambridge e-Science Centre, University of Cambridge, Cambridge, UK; School of Electronics and Computer Science, University of Southampton, Southampton, UK","institution_ids":["https://openalex.org/I43439940","https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108378019","display_name":"R. P. Bruin","orcid":null},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I4210163714","display_name":"Department of Earth Sciences","ror":"https://ror.org/0554h7e84","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210163714"]}],"countries":["GB","RU"],"is_corresponding":false,"raw_author_name":"Richard P Bruin","raw_affiliation_strings":["Department of Earth Sciences and Cambridge e-Science Centre, University of Cambridge, Cambridge, UK","Dept. of Earth Sci., Univ. of Cambridge, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Earth Sciences and Cambridge e-Science Centre, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I4210163714","https://openalex.org/I241749"]},{"raw_affiliation_string":"Dept. of Earth Sci., Univ. of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038174341","display_name":"Martin T. Dove","orcid":"https://orcid.org/0000-0002-8030-1457"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I4210163714","display_name":"Department of Earth Sciences","ror":"https://ror.org/0554h7e84","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210163714"]}],"countries":["GB","RU"],"is_corresponding":false,"raw_author_name":"Martin T Dove","raw_affiliation_strings":["Department of Earth Sciences and Cambridge e-Science Centre, University of Cambridge, Cambridge, UK","Dept. of Earth Sci., Univ. of Cambridge, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Earth Sciences and Cambridge e-Science Centre, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I4210163714","https://openalex.org/I241749"]},{"raw_affiliation_string":"Dept. of Earth Sci., Univ. of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088533334","display_name":"Andrew Walkingshaw","orcid":null},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Andrew Walkingshaw","raw_affiliation_strings":["Department of Chemistry, University of Cambridge, Cambridge, UK","Dept. of Chem., Univ. of Cambridge, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Dept. of Chem., Univ. of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049797289","display_name":"Thomas V Mortimer-Jones","orcid":null},"institutions":[{"id":"https://openalex.org/I162524378","display_name":"Science and Technology Facilities Council","ror":"https://ror.org/057g20z61","country_code":"GB","type":"government","lineage":["https://openalex.org/I162524378","https://openalex.org/I4210087105"]},{"id":"https://openalex.org/I2802015276","display_name":"Daresbury Laboratory","ror":"https://ror.org/0089bg420","country_code":"GB","type":"facility","lineage":["https://openalex.org/I162524378","https://openalex.org/I2802015276","https://openalex.org/I4210087105"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Thomas V Mortimer-Jones","raw_affiliation_strings":["Daresbury Laboratory, Science and Technology Facilities Council, Warrington, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Daresbury Laboratory, Science and Technology Facilities Council, Warrington, UK","institution_ids":["https://openalex.org/I162524378","https://openalex.org/I2802015276"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052623057","display_name":"Richard Sinclair","orcid":null},"institutions":[{"id":"https://openalex.org/I1286704778","display_name":"Rutherford Appleton Laboratory","ror":"https://ror.org/03gq8fr08","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1286704778","https://openalex.org/I162524378","https://openalex.org/I4210087105"]},{"id":"https://openalex.org/I162524378","display_name":"Science and Technology Facilities Council","ror":"https://ror.org/057g20z61","country_code":"GB","type":"government","lineage":["https://openalex.org/I162524378","https://openalex.org/I4210087105"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Richard Sinclair","raw_affiliation_strings":["Rutherford Appleton Laboratory, Science and Technology Facilities Council, Oxford, UK","Rutherford Appleton Lab., Sci. & Technol. Facilities Council, Oxford, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Rutherford Appleton Laboratory, Science and Technology Facilities Council, Oxford, UK","institution_ids":["https://openalex.org/I162524378","https://openalex.org/I1286704778"]},{"raw_affiliation_string":"Rutherford Appleton Lab., Sci. & Technol. Facilities Council, Oxford, UK","institution_ids":["https://openalex.org/I162524378","https://openalex.org/I1286704778"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110161788","display_name":"Dan J. Wilson","orcid":null},"institutions":[{"id":"https://openalex.org/I114090438","display_name":"Goethe University Frankfurt","ror":"https://ror.org/04cvxnb49","country_code":"DE","type":"education","lineage":["https://openalex.org/I114090438"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Dan J Wilson","raw_affiliation_strings":["Johann Wolfgang Goethe-University Frankfurt am Main, Frankfurt, Germany","Johann-Wolfgang Goethe University, Frankfurt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Johann Wolfgang Goethe-University Frankfurt am Main, Frankfurt, Germany","institution_ids":["https://openalex.org/I114090438"]},{"raw_affiliation_string":"Johann-Wolfgang Goethe University, Frankfurt, Germany","institution_ids":["https://openalex.org/I114090438"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091906793","display_name":"Victor Milman","orcid":"https://orcid.org/0000-0003-2258-1347"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Victor Milman","raw_affiliation_strings":["Accelrys Limited, Cambridge, UK","Accelrys Ltd , Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Accelrys Limited, Cambridge, UK","institution_ids":[]},{"raw_affiliation_string":"Accelrys Ltd , Cambridge, UK","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027512168","display_name":"Tim Donovan","orcid":"https://orcid.org/0000-0003-4112-861X"},"institutions":[{"id":"https://openalex.org/I1341412227","display_name":"IBM (United States)","ror":"https://ror.org/05hh8d621","country_code":"US","type":"company","lineage":["https://openalex.org/I1341412227"]},{"id":"https://openalex.org/I4210121844","display_name":"IBM (United Kingdom)","ror":"https://ror.org/02wat9f69","country_code":"GB","type":"company","lineage":["https://openalex.org/I1341412227","https://openalex.org/I4210121844"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Tim Donovan","raw_affiliation_strings":["IBM, Winchester, UK","IBM  Winchester UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"IBM, Winchester, UK","institution_ids":["https://openalex.org/I4210121844"]},{"raw_affiliation_string":"IBM  Winchester UK","institution_ids":["https://openalex.org/I1341412227"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":9,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.7457,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.76604145,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"40","issue":"4","first_page":"485","last_page":"490"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10715","display_name":"Distributed and Parallel Computing Systems","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10715","display_name":"Distributed and Parallel Computing Systems","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.9868000149726868,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9861000180244446,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/castep","display_name":"CASTEP","score":0.8647696375846863},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.7591792345046997},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7073977589607239},{"id":"https://openalex.org/keywords/grid","display_name":"Grid","score":0.656347930431366},{"id":"https://openalex.org/keywords/grid-computing","display_name":"Grid computing","score":0.4686538279056549},{"id":"https://openalex.org/keywords/distributed-computing","display_name":"Distributed computing","score":0.4541763961315155},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.43102559447288513},{"id":"https://openalex.org/keywords/service","display_name":"Service (business)","score":0.42729753255844116},{"id":"https://openalex.org/keywords/software-engineering","display_name":"Software engineering","score":0.35432177782058716},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.1486366093158722}],"concepts":[{"id":"https://openalex.org/C145788326","wikidata":"https://www.wikidata.org/wiki/Q5008880","display_name":"CASTEP","level":3,"score":0.8647696375846863},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.7591792345046997},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7073977589607239},{"id":"https://openalex.org/C187691185","wikidata":"https://www.wikidata.org/wiki/Q2020720","display_name":"Grid","level":2,"score":0.656347930431366},{"id":"https://openalex.org/C70429105","wikidata":"https://www.wikidata.org/wiki/Q249999","display_name":"Grid computing","level":3,"score":0.4686538279056549},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.4541763961315155},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.43102559447288513},{"id":"https://openalex.org/C2780378061","wikidata":"https://www.wikidata.org/wiki/Q25351891","display_name":"Service (business)","level":2,"score":0.42729753255844116},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.35432177782058716},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.1486366093158722},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C136264566","wikidata":"https://www.wikidata.org/wiki/Q159810","display_name":"Economy","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1109/tsmcc.2010.2040826","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tsmcc.2010.2040826","pdf_url":null,"source":{"id":"https://openalex.org/S4210227557","display_name":"IEEE Transactions on Systems Man and Cybernetics Part C (Applications and Reviews)","issn_l":"1094-6977","issn":["1094-6977","1558-2442"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Transactions on Systems, Man, and Cybernetics, Part C (Applications and Reviews)","raw_type":"journal-article"},{"id":"pmh:oai:eprints.esc.cam.ac.uk:1988","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4406922662","display_name":"Department of Earth Sciences EPrints Repository","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Article"},{"id":"pmh:oai:epubs.cclrc.ac.uk:work/53247","is_oa":false,"landing_page_url":"http://purl.org/net/epubs/work/53247","pdf_url":null,"source":{"id":"https://openalex.org/S4306400334","display_name":"Science and Technology Facilities Council","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Decent work and economic growth","score":0.5400000214576721,"id":"https://metadata.un.org/sdg/8"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W1559319533","https://openalex.org/W1572116564","https://openalex.org/W2047600440","https://openalex.org/W2070942956","https://openalex.org/W2100998354","https://openalex.org/W2120834131","https://openalex.org/W2121761689","https://openalex.org/W2136255962","https://openalex.org/W2141704677","https://openalex.org/W2150657407","https://openalex.org/W2166244948","https://openalex.org/W2170907372","https://openalex.org/W2174620868","https://openalex.org/W4388250255"],"related_works":["https://openalex.org/W1824707887","https://openalex.org/W2068583628","https://openalex.org/W169905258","https://openalex.org/W1570043218","https://openalex.org/W3146449452","https://openalex.org/W2162684709","https://openalex.org/W2115770466","https://openalex.org/W2111726532","https://openalex.org/W2083893056","https://openalex.org/W2085955872"],"abstract_inverted_index":{"In":[0,94],"this":[1],"paper,":[2],"a":[3,19,33,64,67,91,105,122],"service-oriented":[4],"framework":[5,21,26,50,100],"for":[6],"running":[7],"quantum":[8,57],"mechanical":[9,58],"simulation":[10,59,107],"of":[11,28,35,90,119,121],"material":[12],"properties":[13],"over":[14],"Grids":[15],"is":[16,101],"proposed,":[17],"and":[18,30,38,46,75,88],"prototype":[20,92,99],"has":[22],"been":[23],"developed.":[24],"The":[25,49,83],"consists":[27],"portal":[29],"workflow":[31,79],"systems,":[32],"set":[34],"class":[36],"libraries":[37],"application":[39],"programming":[40],"interfaces,":[41],"defined":[42],"service":[43],"specifications,":[44],"schemas,":[45],"configuration":[47],"files.":[48],"can":[51],"be":[52],"instantiated":[53,102],"to":[54,63,103,109,115],"submit":[55,104],"specific":[56],"(e.g.,":[60],"CASTEP)":[61],"jobs":[62],"Grid":[65,111],"from":[66],"Web":[68],"browser":[69],"with":[70],"the":[71,78,95,98,117],"required":[72],"tasks":[73],"managed":[74],"coordinated":[76],"by":[77],"without":[80],"human":[81],"interaction.":[82],"paper":[84],"details":[85],"analysis,":[86],"design,":[87],"implementation":[89],"framework.":[93],"test":[96],"case,":[97],"CASTEP":[106],"job":[108],"available":[110],"resources":[112],"in":[113],"order":[114],"calculate":[116],"equation":[118],"state":[120],"material.":[123]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}