{"id":"https://openalex.org/W1982540597","doi":"https://doi.org/10.1002/jcc.540141204","title":"Distributed data parallel coupled\u2010cluster algorithm: Application to the 2\u2010hydroxypyridine/2\u2010pyridone tautomerism","display_name":"Distributed data parallel coupled\u2010cluster algorithm: Application to the 2\u2010hydroxypyridine/2\u2010pyridone tautomerism","publication_year":1993,"publication_date":"1993-12-01","ids":{"openalex":"https://openalex.org/W1982540597","doi":"https://doi.org/10.1002/jcc.540141204","mag":"1982540597"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540141204","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540141204","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","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/A5084423147","display_name":"Alistair P. Rendell","orcid":"https://orcid.org/0000-0002-9445-0146"},"institutions":[{"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":true,"raw_author_name":"Alistair P. Rendell","raw_affiliation_strings":["Serc Daresbury Laboratory, Warrington, Washington 4 4AD, UK"],"affiliations":[{"raw_affiliation_string":"Serc Daresbury Laboratory, Warrington, Washington 4 4AD, UK","institution_ids":["https://openalex.org/I2802015276"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112855194","display_name":"Martyn F. Guest","orcid":null},"institutions":[{"id":"https://openalex.org/I2801280572","display_name":"Environmental Molecular Sciences Laboratory","ror":"https://ror.org/04rc0xn13","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I2801280572","https://openalex.org/I39565521"]},{"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","US"],"is_corresponding":false,"raw_author_name":"Martyn F. Guest","raw_affiliation_strings":["Molecular Science Research Center, Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory,   Richland, Washington 99352","Serc Daresbury Laboratory, Warrington, Washington 4 4AD, UK","Molecular Science Research Center, Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory,  Richland, Washington 99352"],"affiliations":[{"raw_affiliation_string":"Molecular Science Research Center, Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory,   Richland, Washington 99352","institution_ids":["https://openalex.org/I2801280572"]},{"raw_affiliation_string":"Serc Daresbury Laboratory, Warrington, Washington 4 4AD, UK","institution_ids":["https://openalex.org/I2802015276"]},{"raw_affiliation_string":"Molecular Science Research Center, Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory,  Richland, Washington 99352","institution_ids":["https://openalex.org/I2801280572"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109449562","display_name":"Rick A. Kendall","orcid":null},"institutions":[{"id":"https://openalex.org/I2801280572","display_name":"Environmental Molecular Sciences Laboratory","ror":"https://ror.org/04rc0xn13","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I2801280572","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rick A. Kendall","raw_affiliation_strings":["Molecular Science Research Center, Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory,   Richland, Washington 99352","Molecular Science Research Center, Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory, Richland, Washington 99352"],"affiliations":[{"raw_affiliation_string":"Molecular Science Research Center, Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory,   Richland, Washington 99352","institution_ids":["https://openalex.org/I2801280572"]},{"raw_affiliation_string":"Molecular Science Research Center, Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory, Richland, Washington 99352","institution_ids":["https://openalex.org/I2801280572"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5084423147"],"corresponding_institution_ids":["https://openalex.org/I2802015276"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.439,"has_fulltext":false,"cited_by_count":46,"citation_normalized_percentile":{"value":0.92589218,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"14","issue":"12","first_page":"1429","last_page":"1439"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9995999932289124,"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/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.998199999332428,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/tautomer","display_name":"Tautomer","score":0.8672651052474976},{"id":"https://openalex.org/keywords/coupled-cluster","display_name":"Coupled cluster","score":0.7209590077400208},{"id":"https://openalex.org/keywords/cluster","display_name":"Cluster (spacecraft)","score":0.6197429895401001},{"id":"https://openalex.org/keywords/excitation","display_name":"Excitation","score":0.5482011437416077},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5053673386573792},{"id":"https://openalex.org/keywords/maxima-and-minima","display_name":"Maxima and minima","score":0.50174880027771},{"id":"https://openalex.org/keywords/state","display_name":"State (computer science)","score":0.49707964062690735},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.40599095821380615},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3537396788597107},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.19712170958518982},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1957056224346161},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.18181896209716797},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.15258795022964478},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.0900612473487854}],"concepts":[{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.8672651052474976},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.7209590077400208},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.6197429895401001},{"id":"https://openalex.org/C83581075","wikidata":"https://www.wikidata.org/wiki/Q1361503","display_name":"Excitation","level":2,"score":0.5482011437416077},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5053673386573792},{"id":"https://openalex.org/C186633575","wikidata":"https://www.wikidata.org/wiki/Q845060","display_name":"Maxima and minima","level":2,"score":0.50174880027771},{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.49707964062690735},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.40599095821380615},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3537396788597107},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.19712170958518982},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1957056224346161},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.18181896209716797},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.15258795022964478},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.0900612473487854},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.540141204","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540141204","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:epubs.cclrc.ac.uk:work/41377","is_oa":false,"landing_page_url":"http://purl.org/net/epubs/work/41377","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":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.9100000262260437}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W1963616108","https://openalex.org/W1965623082","https://openalex.org/W1974855159","https://openalex.org/W1975319829","https://openalex.org/W1978281519","https://openalex.org/W1982033835","https://openalex.org/W1983935132","https://openalex.org/W1987244909","https://openalex.org/W1997889429","https://openalex.org/W2006879794","https://openalex.org/W2008195122","https://openalex.org/W2009896652","https://openalex.org/W2012458244","https://openalex.org/W2014826697","https://openalex.org/W2025262868","https://openalex.org/W2028165380","https://openalex.org/W2029493305","https://openalex.org/W2031456452","https://openalex.org/W2031856796","https://openalex.org/W2042801267","https://openalex.org/W2051136117","https://openalex.org/W2052994868","https://openalex.org/W2055556575","https://openalex.org/W2063197737","https://openalex.org/W2064088298","https://openalex.org/W2069006374","https://openalex.org/W2069233697","https://openalex.org/W2073972481","https://openalex.org/W2078136230","https://openalex.org/W2082975102","https://openalex.org/W2083910323","https://openalex.org/W2083923871","https://openalex.org/W2090776158","https://openalex.org/W2094245791","https://openalex.org/W2153503117","https://openalex.org/W2949753330","https://openalex.org/W2949755596","https://openalex.org/W2952407481","https://openalex.org/W4243427367"],"related_works":["https://openalex.org/W2105466274","https://openalex.org/W2010636594","https://openalex.org/W4283711622","https://openalex.org/W2000027971","https://openalex.org/W2049273629","https://openalex.org/W3002554271","https://openalex.org/W2914268038","https://openalex.org/W1993849124","https://openalex.org/W2085622890","https://openalex.org/W2015117310"],"abstract_inverted_index":{"Abstract":[0],"The":[1,117,144],"recently":[2],"developed":[3],"parallel":[4,46],"coupled\u2010cluster":[5,146],"algorithm":[6],"of":[7,44,63,72,78,89,99],"Rendell,":[8],"Lee,":[9],"and":[10,102,121,132],"Lindh":[11],"[":[12],"Chem.":[13],"Phys.":[14],"Lett.":[15],",":[16,18],"194":[17],"84":[19],"(1992)]":[20],"is":[21],"extended":[22],"to":[23,37],"allow":[24],"four\u2010indexed":[25],"quantities":[26],"containing":[27],"one":[28],"or":[29],"two":[30,108],"indices":[31],"in":[32],"the":[33,41,51,70,79,85,90,97,103,107,114,122,129],"virtual":[34],"orbital":[35],"space":[36],"be":[38,56],"stored":[39],"across":[40],"global":[42],"memory":[43],"distributed\u2010memory":[45,142],"processors.":[47],"Quantities":[48],"such":[49],"as":[50],"double\u2010excitation":[52,152],"amplitudes":[53],"can":[54],"now":[55],"distributed":[57],"over":[58,149],"multiple":[59],"nodes,":[60],"with":[61],"blocks":[62],"data":[64],"retrieved":[65],"from":[66],"remote":[67],"nodes":[68],"by":[69],"use":[71],"interrupt":[73],"handlers.":[74],"As":[75],"an":[76],"application":[77],"new":[80],"code,":[81],"we":[82],"have":[83,137],"investigated":[84],"potential":[86],"energy":[87,119,124],"surface":[88],"2\u2010hydroxypyridine/2\u2010pyridone":[91],"tautomers.":[92],"Using":[93],"large":[94],"basis":[95],"sets,":[96],"structure":[98],"each":[100],"tautomer":[101],"transition":[104],"state":[105],"connecting":[106],"minima":[109],"has":[110],"been":[111,138],"determined":[112],"at":[113],"SCF":[115],"level.":[116],"relative":[118],"difference":[120],"activation":[123],"were":[125],"then":[126],"redetermined":[127],"using":[128],"MP2,":[130],"CCSD,":[131],"CCSD(T)":[133],"methods.":[134],"All":[135],"calculations":[136,147],"performed":[139],"on":[140],"Intel":[141],"supercomputers.":[143],"largest":[145],"contained":[148],"2":[150],"million":[151],"amplitudes.":[153],"\u00a9":[154],"John":[155],"Wiley":[156],"&amp;":[157],"Sons,":[158],"Inc.":[159]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2016,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
