{"id":"https://openalex.org/W2776498802","doi":"https://doi.org/10.1021/acs.jctc.7b01027","title":"Nucleation of Molecular Crystals Driven by Relative Information Entropy","display_name":"Nucleation of Molecular Crystals Driven by Relative Information Entropy","publication_year":2017,"publication_date":"2017-12-22","ids":{"openalex":"https://openalex.org/W2776498802","doi":"https://doi.org/10.1021/acs.jctc.7b01027","mag":"2776498802","pmid":"https://pubmed.ncbi.nlm.nih.gov/29272581"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jctc.7b01027","doi":"https://doi.org/10.1021/acs.jctc.7b01027","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.7b01027","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"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 Theory and Computation","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://pure.qub.ac.uk/en/publications/912e80ac-76fe-48f8-9b72-96a8c9e59326","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5081773933","display_name":"Gianpaolo Gobbo","orcid":"https://orcid.org/0000-0002-8294-6152","observed_orcids":["https://orcid.org/0000-0002-8294-6152"]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gianpaolo Gobbo","raw_affiliation_strings":["Massachusetts Institute of Technology , , , ,","Department\rof Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States"],"raw_orcid":"https://orcid.org/0000-0002-8294-6152","affiliations":[{"raw_affiliation_string":"Massachusetts Institute of Technology , , , ,","institution_ids":["https://openalex.org/I63966007"]},{"raw_affiliation_string":"Department\rof Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I63966007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033220537","display_name":"Michael A. Bellucci","orcid":"https://orcid.org/0000-0002-1539-7245","observed_orcids":["https://orcid.org/0000-0002-1539-7245"]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael A. Bellucci","raw_affiliation_strings":["Massachusetts Institute of Technology , , , ,","Department\rof Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States"],"raw_orcid":"https://orcid.org/0000-0002-1539-7245","affiliations":[{"raw_affiliation_string":"Massachusetts Institute of Technology , , , ,","institution_ids":["https://openalex.org/I63966007"]},{"raw_affiliation_string":"Department\rof Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I63966007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007941510","display_name":"Gareth A. Tribello","orcid":"https://orcid.org/0000-0002-4763-9317","observed_orcids":["https://orcid.org/0000-0002-4763-9317"]},"institutions":[{"id":"https://openalex.org/I126231945","display_name":"Queen's University Belfast","ror":"https://ror.org/00hswnk62","country_code":"GB","type":"education","lineage":["https://openalex.org/I126231945"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Gareth A. Tribello","raw_affiliation_strings":["Queen\u2019s University Belfast , , ,","Atomistic\rSimulation Centre, School of Mathematics and Physics, Queen\u2019s University Belfast, Belfast BT7 1NN, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-4763-9317","affiliations":[{"raw_affiliation_string":"Queen\u2019s University Belfast , , ,","institution_ids":["https://openalex.org/I126231945"]},{"raw_affiliation_string":"Atomistic\rSimulation Centre, School of Mathematics and Physics, Queen\u2019s University Belfast, Belfast BT7 1NN, United Kingdom","institution_ids":["https://openalex.org/I126231945"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034536267","display_name":"Giovanni Ciccotti","orcid":"https://orcid.org/0000-0003-0764-9657","observed_orcids":["https://orcid.org/0000-0003-0764-9657"]},"institutions":[{"id":"https://openalex.org/I100930933","display_name":"University College Dublin","ror":"https://ror.org/05m7pjf47","country_code":"IE","type":"education","lineage":["https://openalex.org/I100930933"]},{"id":"https://openalex.org/I861853513","display_name":"Sapienza University of Rome","ror":"https://ror.org/02be6w209","country_code":"IT","type":"education","lineage":["https://openalex.org/I861853513"]}],"countries":["IE","IT"],"is_corresponding":false,"raw_author_name":"Giovanni Ciccotti","raw_affiliation_strings":["Universita\u0300 di Roma La Sapienza , Piazzale Aldo Moro 5 , ,","University College of Dublin (UCD) , , , ,","School\rof Physics, University College of Dublin (UCD), Belfield, Dublin 4, Ireland","Universit\u00e0 di Roma La Sapienza, Piazzale Aldo Moro 5, 00185 Roma, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universita\u0300 di Roma La Sapienza , Piazzale Aldo Moro 5 , ,","institution_ids":["https://openalex.org/I861853513"]},{"raw_affiliation_string":"University College of Dublin (UCD) , , , ,","institution_ids":["https://openalex.org/I100930933"]},{"raw_affiliation_string":"School\rof Physics, University College of Dublin (UCD), Belfield, Dublin 4, Ireland","institution_ids":["https://openalex.org/I100930933"]},{"raw_affiliation_string":"Universit\u00e0 di Roma La Sapienza, Piazzale Aldo Moro 5, 00185 Roma, Italy","institution_ids":["https://openalex.org/I861853513"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000143645","display_name":"Bernhardt L. Trout","orcid":"https://orcid.org/0000-0003-1417-9470","observed_orcids":["https://orcid.org/0000-0003-1417-9470","https://orcid.org/0000-0002-9515-746X"]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Bernhardt L. Trout","raw_affiliation_strings":["Massachusetts Institute of Technology , , , ,","Department\rof Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States"],"raw_orcid":"https://orcid.org/0000-0003-1417-9470","affiliations":[{"raw_affiliation_string":"Massachusetts Institute of Technology , , , ,","institution_ids":["https://openalex.org/I63966007"]},{"raw_affiliation_string":"Department\rof Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I63966007"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5000143645"],"corresponding_institution_ids":["https://openalex.org/I63966007"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":2.2951,"has_fulltext":false,"cited_by_count":39,"citation_normalized_percentile":{"value":0.87239279,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"14","issue":"2","first_page":"959","last_page":"972"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12202","display_name":"nanoparticles nucleation surface interactions","score":0.9204000234603882,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12202","display_name":"nanoparticles nucleation surface interactions","score":0.9204000234603882,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11881","display_name":"Crystallization and Solubility Studies","score":0.03880000114440918,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.026100000366568565,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"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/nucleation","display_name":"nucleation","score":0.796999990940094},{"id":"https://openalex.org/keywords/molecular-crystals","display_name":"molecular crystals","score":0.9980000257492065},{"id":"https://openalex.org/keywords/order-parameter","display_name":"order parameter","score":0.7620000243186951},{"id":"https://openalex.org/keywords/paracetamol","display_name":"paracetamol","score":0.7889999747276306},{"id":"https://openalex.org/keywords/benzene","display_name":"benzene","score":0.9710000157356262},{"id":"https://openalex.org/keywords/reference-distribution","display_name":"reference distribution","score":0.656000018119812},{"id":"https://openalex.org/keywords/enhanced-sampling","display_name":"enhanced sampling","score":0.7730000019073486}],"concepts":[{"id":"https://openalex.org/C61048295","wikidata":"https://www.wikidata.org/wiki/Q909022","display_name":"Nucleation","level":2,"score":0.8040598630905151},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.6018305420875549},{"id":"https://openalex.org/C106301342","wikidata":"https://www.wikidata.org/wiki/Q4117933","display_name":"Entropy (arrow of time)","level":2,"score":0.5458222031593323},{"id":"https://openalex.org/C2780801425","wikidata":"https://www.wikidata.org/wiki/Q5164392","display_name":"Construct (python library)","level":2,"score":0.519432544708252},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5188756585121155},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.4779284596443176},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.448879212141037},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.43902286887168884},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.438381552696228},{"id":"https://openalex.org/C182306322","wikidata":"https://www.wikidata.org/wiki/Q1779371","display_name":"Order (exchange)","level":2,"score":0.4224732220172882},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3502202033996582},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3437039256095886},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2988903522491455},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.273912250995636},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24891182780265808},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2250235378742218},{"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/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"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/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C10138342","wikidata":"https://www.wikidata.org/wiki/Q43015","display_name":"Finance","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jctc.7b01027","doi":"https://doi.org/10.1021/acs.jctc.7b01027","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.7b01027","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"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 Theory and Computation","raw_type":"journal-article"},{"id":"pmid:29272581","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29272581","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 chemical theory and computation","raw_type":"Journal Article"},{"id":"pmh:oai:pure.qub.ac.uk/portal:openaire/912e80ac-76fe-48f8-9b72-96a8c9e59326","doi":null,"is_oa":true,"landing_page_url":"https://pure.qub.ac.uk/en/publications/912e80ac-76fe-48f8-9b72-96a8c9e59326","pdf_url":null,"source":{"id":"https://openalex.org/S4306402319","display_name":"Research Portal (Queen's University Belfast)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I126231945","host_organization_name":"Queen's University Belfast","host_organization_lineage":["https://openalex.org/I126231945"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Gobbo, G, Bellucci, M A, Tribello, G & Ciccotti, G 2017, 'Nucleation of molecular crystals driven by relative information entropy', Journal of Chemical Theory and Computation, pp. 1-14. https://doi.org/10.1021/acs.jctc.7b01027","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:dspace.mit.edu:1721.1/128717","doi":null,"is_oa":true,"landing_page_url":"https://hdl.handle.net/1721.1/128717","pdf_url":null,"source":{"id":"https://openalex.org/S4306400425","display_name":"DSpace@MIT (Massachusetts Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I63966007","host_organization_name":"Massachusetts Institute of Technology","host_organization_lineage":["https://openalex.org/I63966007"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Other repository","raw_type":"Article"},{"id":"mag:3136015675","doi":null,"is_oa":false,"landing_page_url":"https://dspace.mit.edu/handle/1721.1/128717","pdf_url":null,"source":{"id":"https://openalex.org/S4306521825","display_name":"Other repository","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"Other repository","raw_type":null}],"best_oa_location":{"id":"pmh:oai:pure.qub.ac.uk/portal:openaire/912e80ac-76fe-48f8-9b72-96a8c9e59326","doi":null,"is_oa":true,"landing_page_url":"https://pure.qub.ac.uk/en/publications/912e80ac-76fe-48f8-9b72-96a8c9e59326","pdf_url":null,"source":{"id":"https://openalex.org/S4306402319","display_name":"Research Portal (Queen's University Belfast)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I126231945","host_organization_name":"Queen's University Belfast","host_organization_lineage":["https://openalex.org/I126231945"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Gobbo, G, Bellucci, M A, Tribello, G & Ciccotti, G 2017, 'Nucleation of molecular crystals driven by relative information entropy', Journal of Chemical Theory and Computation, pp. 1-14. https://doi.org/10.1021/acs.jctc.7b01027","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G8896249710","display_name":"Atomistic simulations of co-crystal formation via mechanochemistry","funder_award_id":"EP/P005004/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320307778","display_name":"Novartis","ror":"https://ror.org/02f9zrr09"},{"id":"https://openalex.org/F4320309369","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":60,"referenced_works":["https://openalex.org/W1809666471","https://openalex.org/W1865996651","https://openalex.org/W1966078827","https://openalex.org/W1970027895","https://openalex.org/W1980492279","https://openalex.org/W1983628095","https://openalex.org/W1987854547","https://openalex.org/W1988529738","https://openalex.org/W1991794210","https://openalex.org/W1997001544","https://openalex.org/W2001054843","https://openalex.org/W2003582562","https://openalex.org/W2003949305","https://openalex.org/W2006664057","https://openalex.org/W2009692390","https://openalex.org/W2014591670","https://openalex.org/W2017196167","https://openalex.org/W2019266755","https://openalex.org/W2026665148","https://openalex.org/W2029186981","https://openalex.org/W2029374227","https://openalex.org/W2032842297","https://openalex.org/W2037871466","https://openalex.org/W2040256837","https://openalex.org/W2040809566","https://openalex.org/W2041753261","https://openalex.org/W2042821667","https://openalex.org/W2049738344","https://openalex.org/W2052194343","https://openalex.org/W2081693079","https://openalex.org/W2082070645","https://openalex.org/W2084413043","https://openalex.org/W2087109303","https://openalex.org/W2100627460","https://openalex.org/W2106140689","https://openalex.org/W2146411229","https://openalex.org/W2146950091","https://openalex.org/W2149655632","https://openalex.org/W2150532276","https://openalex.org/W2159054917","https://openalex.org/W2169390877","https://openalex.org/W2171946198","https://openalex.org/W2313463653","https://openalex.org/W2317912355","https://openalex.org/W2318329880","https://openalex.org/W2335008577","https://openalex.org/W2415302239","https://openalex.org/W2474843957","https://openalex.org/W2557700557","https://openalex.org/W2561322365","https://openalex.org/W2590350455","https://openalex.org/W2613493128","https://openalex.org/W2617761805","https://openalex.org/W2655932053","https://openalex.org/W2740410710","https://openalex.org/W2755050855","https://openalex.org/W3104163644","https://openalex.org/W4206331240","https://openalex.org/W4246202668","https://openalex.org/W4248721357"],"related_works":["https://openalex.org/W2037871466","https://openalex.org/W2335008577","https://openalex.org/W2171946198","https://openalex.org/W2164156536","https://openalex.org/W2089996415","https://openalex.org/W2034177923","https://openalex.org/W2399366718","https://openalex.org/W2527384813","https://openalex.org/W2952138192","https://openalex.org/W4317881469"],"abstract_inverted_index":{"Simulating":[0],"nucleation":[1,51,168],"of":[2,25,52,60,112,134,152,165,169,179],"molecular":[3,37,54,84],"crystals":[4],"is":[5,144],"extremely":[6],"challenging":[7],"for":[8,92],"all":[9],"but":[10],"the":[11,27,58,116,121,132,167,175],"simplest":[12],"cases.":[13,74],"The":[14],"challenge":[15],"lies":[16],"in":[17,43,173],"formulating":[18],"effective":[19,150],"order":[20,33,80,102,153,161],"parameters":[21,34,81,162],"that":[22,65,79,158],"are":[23,163],"capable":[24,164],"driving":[26,166],"transition":[28],"process.":[29],"In":[30,75,104],"recent":[31],"years,":[32],"based":[35,82],"on":[36,83,115],"pair-functions":[38],"have":[39],"been":[40],"successfully":[41],"used":[42],"combination":[44],"with":[45],"enhanced":[46],"sampling":[47],"techniques":[48],"to":[49,71,100,146],"simulate":[50],"simple":[53],"crystals.":[55],"However,":[56],"despite":[57],"success":[59],"these":[61,124],"approaches,":[62],"we":[63,77,95,107],"demonstrate":[64],"they":[66],"can":[67],"fail":[68,91],"when":[69],"applied":[70],"more":[72],"complex":[73],"fact,":[76],"show":[78,157],"pair-functions,":[85],"while":[86],"successful":[87],"at":[88],"nucleating":[89],"benzene,":[90],"paracetamol.":[93,180],"Hence,":[94],"introduce":[96],"a":[97],"novel":[98],"approach":[99],"formulate":[101],"parameters.":[103,154],"our":[105,159],"approach,":[106],"construct":[108,148],"reduced":[109],"dimensional":[110],"distributions":[111,125],"relevant":[113],"quantities":[114,136],"fly":[117],"and":[118,126,137],"then":[119,156],"quantify":[120],"difference":[122],"between":[123],"selected":[127],"reference":[128,141],"distributions.":[129],"By":[130],"computing":[131],"distribution":[133],"different":[135,140],"by":[138],"choosing":[139],"distributions,":[142],"it":[143],"possible":[145],"systematically":[147],"an":[149],"set":[151],"We":[155],"new":[160],"ordered":[170],"states":[171],"and,":[172],"particular,":[174],"form":[176],"I":[177],"crystal":[178]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":5}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2018-01-05T00:00:00"}