{"id":"https://openalex.org/W1969357711","doi":"https://doi.org/10.1002/(sici)1096-987x(199706)18:8<1011::aid-jcc5>3.0.co;2-w","title":"Comparison of line search minimization algorithms for exploring topography of multidimensional potential energy surfaces: Mg+Arn case","display_name":"Comparison of line search minimization algorithms for exploring topography of multidimensional potential energy surfaces: Mg+Arn case","publication_year":1997,"publication_date":"1997-06-01","ids":{"openalex":"https://openalex.org/W1969357711","doi":"https://doi.org/10.1002/(sici)1096-987x(199706)18:8<1011::aid-jcc5>3.0.co;2-w","mag":"1969357711"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199706)18:8<1011::aid-jcc5>3.0.co;2-w","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199706)18:8<1011::aid-jcc5>3.0.co;2-w","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/A5014461747","display_name":"John S. Papadakis","orcid":null},"institutions":[{"id":"https://openalex.org/I142617266","display_name":"University of Crete","ror":"https://ror.org/00dr28g20","country_code":"GR","type":"education","lineage":["https://openalex.org/I142617266"]},{"id":"https://openalex.org/I8901234","display_name":"Foundation for Research and Technology Hellas","ror":"https://ror.org/052rphn09","country_code":"GR","type":"facility","lineage":["https://openalex.org/I8901234"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"J. Papadakis","raw_affiliation_strings":["Institute of Electronic Structure and Laser, Foundation for Research and Technology\u2013Hellas and Department of Chemistry, University of Crete, Iraklion Crete 711 10, Greece"],"affiliations":[{"raw_affiliation_string":"Institute of Electronic Structure and Laser, Foundation for Research and Technology\u2013Hellas and Department of Chemistry, University of Crete, Iraklion Crete 711 10, Greece","institution_ids":["https://openalex.org/I8901234","https://openalex.org/I142617266"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049335042","display_name":"George S. Fanourgakis","orcid":"https://orcid.org/0000-0001-6158-6824"},"institutions":[{"id":"https://openalex.org/I142617266","display_name":"University of Crete","ror":"https://ror.org/00dr28g20","country_code":"GR","type":"education","lineage":["https://openalex.org/I142617266"]},{"id":"https://openalex.org/I8901234","display_name":"Foundation for Research and Technology Hellas","ror":"https://ror.org/052rphn09","country_code":"GR","type":"facility","lineage":["https://openalex.org/I8901234"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"G. S. Fanourgakis","raw_affiliation_strings":["Institute of Electronic Structure and Laser, Foundation for Research and Technology\u2013Hellas and Department of Chemistry, University of Crete, Iraklion Crete 711 10, Greece"],"affiliations":[{"raw_affiliation_string":"Institute of Electronic Structure and Laser, Foundation for Research and Technology\u2013Hellas and Department of Chemistry, University of Crete, Iraklion Crete 711 10, Greece","institution_ids":["https://openalex.org/I8901234","https://openalex.org/I142617266"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067945305","display_name":"Stavros C. Farantos","orcid":"https://orcid.org/0000-0003-1909-7976"},"institutions":[{"id":"https://openalex.org/I142617266","display_name":"University of Crete","ror":"https://ror.org/00dr28g20","country_code":"GR","type":"education","lineage":["https://openalex.org/I142617266"]},{"id":"https://openalex.org/I8901234","display_name":"Foundation for Research and Technology Hellas","ror":"https://ror.org/052rphn09","country_code":"GR","type":"facility","lineage":["https://openalex.org/I8901234"]}],"countries":["GR"],"is_corresponding":true,"raw_author_name":"S. C. Farantos","raw_affiliation_strings":["Institute of Electronic Structure and Laser, Foundation for Research and Technology\u2013Hellas and Department of Chemistry, University of Crete, Iraklion Crete 711 10, Greece"],"affiliations":[{"raw_affiliation_string":"Institute of Electronic Structure and Laser, Foundation for Research and Technology\u2013Hellas and Department of Chemistry, University of Crete, Iraklion Crete 711 10, Greece","institution_ids":["https://openalex.org/I8901234","https://openalex.org/I142617266"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080093790","display_name":"M. Founargiotakis","orcid":null},"institutions":[{"id":"https://openalex.org/I8901234","display_name":"Foundation for Research and Technology Hellas","ror":"https://ror.org/052rphn09","country_code":"GR","type":"facility","lineage":["https://openalex.org/I8901234"]},{"id":"https://openalex.org/I142617266","display_name":"University of Crete","ror":"https://ror.org/00dr28g20","country_code":"GR","type":"education","lineage":["https://openalex.org/I142617266"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"M. Founargiotakis","raw_affiliation_strings":["Institute of Electronic Structure and Laser, Foundation for Research and Technology\u2013Hellas and Department of Chemistry, University of Crete, Iraklion Crete 711 10, Greece"],"affiliations":[{"raw_affiliation_string":"Institute of Electronic Structure and Laser, Foundation for Research and Technology\u2013Hellas and Department of Chemistry, University of Crete, Iraklion Crete 711 10, Greece","institution_ids":["https://openalex.org/I8901234","https://openalex.org/I142617266"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5067945305"],"corresponding_institution_ids":["https://openalex.org/I142617266","https://openalex.org/I8901234"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.0351,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.71385139,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"18","issue":"8","first_page":"1011","last_page":"1022"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9988999962806702,"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":0.9988999962806702,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11261","display_name":"Quantum chaos and dynamical systems","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/icosahedral-symmetry","display_name":"Icosahedral symmetry","score":0.7764132618904114},{"id":"https://openalex.org/keywords/metric","display_name":"Metric (unit)","score":0.659149169921875},{"id":"https://openalex.org/keywords/line-search","display_name":"Line search","score":0.6188775897026062},{"id":"https://openalex.org/keywords/broyden\u2013fletcher\u2013goldfarb\u2013shanno-algorithm","display_name":"Broyden\u2013Fletcher\u2013Goldfarb\u2013Shanno algorithm","score":0.6121813058853149},{"id":"https://openalex.org/keywords/conjugate-gradient-method","display_name":"Conjugate gradient method","score":0.6027543544769287},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.5548414587974548},{"id":"https://openalex.org/keywords/line","display_name":"Line (geometry)","score":0.553299069404602},{"id":"https://openalex.org/keywords/convergence","display_name":"Convergence (economics)","score":0.5246677398681641},{"id":"https://openalex.org/keywords/minification","display_name":"Minification","score":0.5125758051872253},{"id":"https://openalex.org/keywords/energy-minimization","display_name":"Energy minimization","score":0.5079594254493713},{"id":"https://openalex.org/keywords/variable","display_name":"Variable (mathematics)","score":0.4893209636211395},{"id":"https://openalex.org/keywords/potential-energy","display_name":"Potential energy","score":0.44766709208488464},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.41092342138290405},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3708904981613159},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.34771424531936646},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2692944407463074},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.22664135694503784},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2030525803565979},{"id":"https://openalex.org/keywords/path","display_name":"Path (computing)","score":0.18224197626113892},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.1459122896194458},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.11327823996543884},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.09337517619132996}],"concepts":[{"id":"https://openalex.org/C113709186","wikidata":"https://www.wikidata.org/wiki/Q5986738","display_name":"Icosahedral symmetry","level":2,"score":0.7764132618904114},{"id":"https://openalex.org/C176217482","wikidata":"https://www.wikidata.org/wiki/Q860554","display_name":"Metric (unit)","level":2,"score":0.659149169921875},{"id":"https://openalex.org/C85522705","wikidata":"https://www.wikidata.org/wiki/Q3278015","display_name":"Line search","level":3,"score":0.6188775897026062},{"id":"https://openalex.org/C132721684","wikidata":"https://www.wikidata.org/wiki/Q2877013","display_name":"Broyden\u2013Fletcher\u2013Goldfarb\u2013Shanno algorithm","level":3,"score":0.6121813058853149},{"id":"https://openalex.org/C81184566","wikidata":"https://www.wikidata.org/wiki/Q1191895","display_name":"Conjugate gradient method","level":2,"score":0.6027543544769287},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.5548414587974548},{"id":"https://openalex.org/C198352243","wikidata":"https://www.wikidata.org/wiki/Q37105","display_name":"Line (geometry)","level":2,"score":0.553299069404602},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.5246677398681641},{"id":"https://openalex.org/C147764199","wikidata":"https://www.wikidata.org/wiki/Q6865248","display_name":"Minification","level":2,"score":0.5125758051872253},{"id":"https://openalex.org/C14961307","wikidata":"https://www.wikidata.org/wiki/Q5377176","display_name":"Energy minimization","level":2,"score":0.5079594254493713},{"id":"https://openalex.org/C182365436","wikidata":"https://www.wikidata.org/wiki/Q50701","display_name":"Variable (mathematics)","level":2,"score":0.4893209636211395},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.44766709208488464},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.41092342138290405},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3708904981613159},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.34771424531936646},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2692944407463074},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.22664135694503784},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2030525803565979},{"id":"https://openalex.org/C2777735758","wikidata":"https://www.wikidata.org/wiki/Q817765","display_name":"Path (computing)","level":2,"score":0.18224197626113892},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.1459122896194458},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.11327823996543884},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.09337517619132996},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C21547014","wikidata":"https://www.wikidata.org/wiki/Q1423657","display_name":"Operations management","level":1,"score":0.0},{"id":"https://openalex.org/C31258907","wikidata":"https://www.wikidata.org/wiki/Q1301371","display_name":"Computer network","level":1,"score":0.0},{"id":"https://openalex.org/C151319957","wikidata":"https://www.wikidata.org/wiki/Q752739","display_name":"Asynchronous communication","level":2,"score":0.0},{"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/C50522688","wikidata":"https://www.wikidata.org/wiki/Q189833","display_name":"Economic growth","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199706)18:8<1011::aid-jcc5>3.0.co;2-w","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199706)18:8<1011::aid-jcc5>3.0.co;2-w","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"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8999999761581421,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W1649762464","https://openalex.org/W1963667143","https://openalex.org/W1969408329","https://openalex.org/W1971947347","https://openalex.org/W1972947838","https://openalex.org/W1975319829","https://openalex.org/W1980126226","https://openalex.org/W1986132774","https://openalex.org/W1988675445","https://openalex.org/W2008995486","https://openalex.org/W2010144433","https://openalex.org/W2017650411","https://openalex.org/W2017918114","https://openalex.org/W2035286224","https://openalex.org/W2038119535","https://openalex.org/W2043988457","https://openalex.org/W2045266251","https://openalex.org/W2053964895","https://openalex.org/W2069752241","https://openalex.org/W2070541631","https://openalex.org/W2073318058","https://openalex.org/W2083349608","https://openalex.org/W2092556109","https://openalex.org/W2094654075","https://openalex.org/W2135868777","https://openalex.org/W2145919906","https://openalex.org/W2146717161","https://openalex.org/W4212997115","https://openalex.org/W4294967943","https://openalex.org/W4302769929"],"related_works":["https://openalex.org/W3078710903","https://openalex.org/W2361122475","https://openalex.org/W2349115186","https://openalex.org/W2368258329","https://openalex.org/W2350706414","https://openalex.org/W2348923124","https://openalex.org/W2268261225","https://openalex.org/W2347722844","https://openalex.org/W2128886773","https://openalex.org/W2308378429"],"abstract_inverted_index":{"The":[0,100],"most":[1,64,93],"robust":[2],"numerical":[3],"algorithms":[4,41],"for":[5,98],"unconstrained":[6],"optimization":[7],"that":[8,49],"involve":[9],"a":[10,78,104,107],"line":[11,59],"search":[12],"are":[13],"tested":[14],"in":[15,42],"the":[16,29,43,50,63,91],"problem":[17],"of":[18,25,83],"locating":[19],"stable":[20,94],"structures":[21,96],"and":[22,38,66,85,106],"transition":[23],"states":[24],"atomic":[26],"microclusters.":[27],"Specifically,":[28],"popular":[30],"quenching":[31],"technique":[32,73],"is":[33,47,62,74],"compared":[34],"with":[35,56],"conjugate":[36],"gradient":[37],"variable":[39,51],"metric":[40,52],"Mg+Arn":[44],"clusters.":[45],"It":[46],"found":[48,97],"method":[53],"BFGS":[54],"combined":[55],"an":[57],"approximate":[58],"minimization":[60],"routine":[61],"efficient,":[65],"it":[67],"shows":[68],"global":[69],"convergence":[70],"properties.":[71],"This":[72],"applied":[75],"to":[76,86,103],"find":[77],"few":[79],"hundred":[80],"stationary":[81],"points":[82],"Mg+Ar12":[84],"locate":[87],"isomerization":[88],"paths":[89],"between":[90],"two":[92],"icosahedral":[95],"Mg+Ar12.":[99],"latter":[101],"correspond":[102],"solvated":[105],"nonsolvated":[108],"ion,":[109],"respectively.":[110],"\u00a9":[111],"1997":[112,122],"John":[113],"Wiley":[114],"&":[115],"Sons,":[116],"Inc.":[117],"J":[118],"Comput":[119],"Chem":[120],"18:1011\u20131022,":[121]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}