{"id":"https://openalex.org/W2080639360","doi":"https://doi.org/10.1021/ci0202887","title":"Many-Body Optimization Using an Ab Initio Monte Carlo Method","display_name":"Many-Body Optimization Using an Ab Initio Monte Carlo Method","publication_year":2002,"publication_date":"2002-11-27","ids":{"openalex":"https://openalex.org/W2080639360","doi":"https://doi.org/10.1021/ci0202887","mag":"2080639360"},"language":"en","primary_location":{"id":"doi:10.1021/ci0202887","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0202887","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","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/A5085774779","display_name":"Ned C. Haubein","orcid":null},"institutions":[{"id":"https://openalex.org/I111979921","display_name":"Northwestern University","ror":"https://ror.org/000e0be47","country_code":"US","type":"education","lineage":["https://openalex.org/I111979921"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Ned C. Haubein","raw_affiliation_strings":["Department of Chemical Engineering, Northwestern University, Evanston, Illinois 60208-3120"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Northwestern University, Evanston, Illinois 60208-3120","institution_ids":["https://openalex.org/I111979921"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055210865","display_name":"Scott A. McMillan","orcid":null},"institutions":[{"id":"https://openalex.org/I111979921","display_name":"Northwestern University","ror":"https://ror.org/000e0be47","country_code":"US","type":"education","lineage":["https://openalex.org/I111979921"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Scott A. McMillan","raw_affiliation_strings":["Department of Chemical Engineering, Northwestern University, Evanston, Illinois 60208-3120"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Northwestern University, Evanston, Illinois 60208-3120","institution_ids":["https://openalex.org/I111979921"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5054861635","display_name":"Linda J. Broadbelt","orcid":"https://orcid.org/0000-0003-4253-592X"},"institutions":[{"id":"https://openalex.org/I111979921","display_name":"Northwestern University","ror":"https://ror.org/000e0be47","country_code":"US","type":"education","lineage":["https://openalex.org/I111979921"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Linda J. Broadbelt","raw_affiliation_strings":["Department of Chemical Engineering, Northwestern University, Evanston, Illinois 60208-3120"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Northwestern University, Evanston, Illinois 60208-3120","institution_ids":["https://openalex.org/I111979921"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5085774779"],"corresponding_institution_ids":["https://openalex.org/I111979921"],"apc_list":null,"apc_paid":null,"fwci":1.0816,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.7716922,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"43","issue":"1","first_page":"68","last_page":"74"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"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":0.9998999834060669,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9973000288009644,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/maxima-and-minima","display_name":"Maxima and minima","score":0.793691873550415},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.7931290864944458},{"id":"https://openalex.org/keywords/monte-carlo-method","display_name":"Monte Carlo method","score":0.6933279633522034},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.6209893226623535},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.5433995127677917},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.48690783977508545},{"id":"https://openalex.org/keywords/quantum-monte-carlo","display_name":"Quantum Monte Carlo","score":0.472662091255188},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4283352196216583},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.38586360216140747},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3760402798652649},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.32483309507369995},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.29795390367507935},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.18806973099708557},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.10611826181411743}],"concepts":[{"id":"https://openalex.org/C186633575","wikidata":"https://www.wikidata.org/wiki/Q845060","display_name":"Maxima and minima","level":2,"score":0.793691873550415},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7931290864944458},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.6933279633522034},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.6209893226623535},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.5433995127677917},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.48690783977508545},{"id":"https://openalex.org/C16016025","wikidata":"https://www.wikidata.org/wiki/Q3861408","display_name":"Quantum Monte Carlo","level":3,"score":0.472662091255188},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4283352196216583},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.38586360216140747},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3760402798652649},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.32483309507369995},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.29795390367507935},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.18806973099708557},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.10611826181411743},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","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":1,"locations":[{"id":"doi:10.1021/ci0202887","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0202887","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.7599999904632568,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W1658964108","https://openalex.org/W1666053278","https://openalex.org/W1963737263","https://openalex.org/W1965378620","https://openalex.org/W1972403974","https://openalex.org/W1974554611","https://openalex.org/W1978546662","https://openalex.org/W1979751253","https://openalex.org/W2005097199","https://openalex.org/W2006668202","https://openalex.org/W2024060531","https://openalex.org/W2046100581","https://openalex.org/W2062788640","https://openalex.org/W2065024453","https://openalex.org/W2065609447","https://openalex.org/W2068169493","https://openalex.org/W2068214958","https://openalex.org/W2071527014","https://openalex.org/W2073775843","https://openalex.org/W2086957099","https://openalex.org/W2089526089"],"related_works":["https://openalex.org/W2071676860","https://openalex.org/W2063391978","https://openalex.org/W800251536","https://openalex.org/W2595508481","https://openalex.org/W4287877216","https://openalex.org/W2065301963","https://openalex.org/W240981405","https://openalex.org/W1995432846","https://openalex.org/W2025274054","https://openalex.org/W2896695310"],"abstract_inverted_index":{"Advances":[0],"in":[1,40,67,93,130],"computing":[2],"power":[3],"have":[4],"made":[5],"it":[6],"possible":[7],"to":[8,24,37,49,64,124,132,136],"study":[9],"solvated":[10],"molecules":[11,21],"using":[12,105],"ab":[13,44,106],"initio":[14,45,107],"quantum":[15],"chemistry.":[16],"Inclusion":[17],"of":[18,53,81],"discrete":[19],"solvent":[20],"is":[22,102],"required":[23],"determine":[25],"geometric":[26],"information":[27],"about":[28],"solute/solvent":[29],"clusters.":[30],"Monte":[31,58],"Carlo":[32,59],"methods":[33,46],"are":[34,47],"well":[35],"suited":[36],"finding":[38,82,94],"minima":[39,66,95],"many-body":[41,68],"systems,":[42,69],"and":[43,70,88,96,118],"applicable":[48],"the":[50,79,98,114,120,126],"widest":[51],"range":[52],"systems.":[54],"A":[55],"first":[56],"principles":[57],"(FPMC)":[60],"method":[61,121],"was":[62,72,110,122],"developed":[63],"find":[65],"emphasis":[71],"placed":[73],"on":[74],"implementing":[75],"moves":[76,91],"that":[77,101],"increase":[78],"likelihood":[80],"minimum":[83],"energy":[84],"structures.":[85],"Partial":[86],"optimization":[87],"molecular":[89],"interchange":[90],"aid":[92],"overcome":[97],"incomplete":[99],"sampling":[100],"unavoidable":[103],"when":[104],"methods.":[108],"FPMC":[109],"validated":[111],"by":[112],"studying":[113],"boron":[115],"trifluoride-water":[116],"system,":[117],"then":[119],"used":[123],"examine":[125],"methyl":[127],"carbenium":[128],"ion":[129],"water":[131],"demonstrate":[133],"its":[134],"application":[135],"solvation":[137],"problems.":[138]},"counts_by_year":[{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}