{"id":"https://openalex.org/W7163133409","doi":"https://doi.org/10.1021/acs.jctc.6c01243","title":"A Thermodynamically Consistent Approach to Molecular Simulations of Adsorption-Induced Deformation and Structural Transitions in MOFs","display_name":"A Thermodynamically Consistent Approach to Molecular Simulations of Adsorption-Induced Deformation and Structural Transitions in MOFs","publication_year":2026,"publication_date":"2026-10-07","ids":{"openalex":"https://openalex.org/W7163133409","doi":"https://doi.org/10.1021/acs.jctc.6c01243","pmid":"https://pubmed.ncbi.nlm.nih.gov/42842887","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/13718537"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jctc.6c01243","doi":"https://doi.org/10.1021/acs.jctc.6c01243","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jctc.6c01243","pdf_url":"https://pubs.acs.org/jctcce/article-pdf/doi/10.1021/acs.jctc.6c01243/68765949/acs.jctc.6c01243.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":"hybrid","oa_url":"https://pubs.acs.org/jctcce/article-pdf/doi/10.1021/acs.jctc.6c01243/68765949/acs.jctc.6c01243.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5043914190","display_name":"Nicholas J. Corrente","orcid":"https://orcid.org/0000-0001-5765-1806","observed_orcids":["https://orcid.org/0000-0001-5765-1806"]},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nicholas J. Corrente","raw_affiliation_strings":["Rutgers University , , , ,"],"raw_orcid":"https://orcid.org/0000-0001-5765-1806","affiliations":[{"raw_affiliation_string":"Rutgers University , , , ,","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5127162776","display_name":"Kaelyn Chang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kaelyn Chang","raw_affiliation_strings":["Rutgers University , , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Rutgers University , , , ,","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5137662596","display_name":"Muhtasim Noor","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Muhtasim Noor","raw_affiliation_strings":["Rutgers University , , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Rutgers University , , , ,","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013313042","display_name":"Alexander V. Neimark","orcid":"https://orcid.org/0000-0002-3443-0389","observed_orcids":["https://orcid.org/0000-0002-3443-0389"]},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Alexander V. Neimark","raw_affiliation_strings":["Rutgers University , , , ,"],"raw_orcid":"https://orcid.org/0000-0002-3443-0389","affiliations":[{"raw_affiliation_string":"Rutgers University , , , ,","institution_ids":["https://openalex.org/I102322142"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5013313042"],"corresponding_institution_ids":["https://openalex.org/I102322142"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":{"value":4500,"currency":"USD","value_usd":4500},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.23539905,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"22","issue":"20","first_page":"10636","last_page":"10646"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11362","display_name":"Membrane Separation and Gas Transport","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10353","display_name":"Zeolite Catalysis and Synthesis","score":0.0,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/flexible-metal-organic-frameworks","display_name":"flexible metal-organic frameworks","score":0.949999988079071},{"id":"https://openalex.org/keywords/adsorption-induced-deformation","display_name":"adsorption-induced deformation","score":0.9710000157356262},{"id":"https://openalex.org/keywords/structural-phase-transition","display_name":"structural phase transition","score":0.6919999718666077},{"id":"https://openalex.org/keywords/zif-8","display_name":"ZIF-8","score":0.8289999961853027},{"id":"https://openalex.org/keywords/argon-adsorption","display_name":"argon adsorption","score":0.9750000238418579},{"id":"https://openalex.org/keywords/grand-canonical-monte-carlo-simulation","display_name":"grand canonical Monte Carlo simulation","score":0.8529999852180481},{"id":"https://openalex.org/keywords/metropolis-acceptance-criterion","display_name":"Metropolis acceptance criterion","score":0.7319999933242798},{"id":"https://openalex.org/keywords/elastic-modulus","display_name":"elastic modulus","score":0.972000002861023},{"id":"https://openalex.org/keywords/volume-fluctuations","display_name":"volume fluctuations","score":0.8309999704360962},{"id":"https://openalex.org/keywords/porous-media","display_name":"porous media","score":0.37700000405311584}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6385999917984009},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5587999820709229},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.5210999846458435},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5115000009536743},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4805000126361847},{"id":"https://openalex.org/C2776029896","wikidata":"https://www.wikidata.org/wiki/Q3935810","display_name":"Relaxation (psychology)","level":2,"score":0.43950000405311584},{"id":"https://openalex.org/C75553542","wikidata":"https://www.wikidata.org/wiki/Q178161","display_name":"A priori and a posteriori","level":2,"score":0.4043000042438507},{"id":"https://openalex.org/C204366326","wikidata":"https://www.wikidata.org/wiki/Q3027650","display_name":"Deformation (meteorology)","level":2,"score":0.3962000012397766},{"id":"https://openalex.org/C547737533","wikidata":"https://www.wikidata.org/wiki/Q696","display_name":"Argon","level":2,"score":0.3614000082015991},{"id":"https://openalex.org/C94406020","wikidata":"https://www.wikidata.org/wiki/Q900371","display_name":"Bulk modulus","level":2,"score":0.3571999967098236},{"id":"https://openalex.org/C149288129","wikidata":"https://www.wikidata.org/wiki/Q185357","display_name":"Phase transition","level":2,"score":0.3549000024795532},{"id":"https://openalex.org/C28556851","wikidata":"https://www.wikidata.org/wiki/Q1077753","display_name":"Canonical ensemble","level":3,"score":0.35109999775886536},{"id":"https://openalex.org/C110121322","wikidata":"https://www.wikidata.org/wiki/Q865811","display_name":"Distribution (mathematics)","level":2,"score":0.34769999980926514},{"id":"https://openalex.org/C188198153","wikidata":"https://www.wikidata.org/wiki/Q1613840","display_name":"Limiting","level":2,"score":0.31850001215934753},{"id":"https://openalex.org/C89025888","wikidata":"https://www.wikidata.org/wiki/Q911907","display_name":"Dihedral angle","level":4,"score":0.3172000050544739},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.3160000145435333},{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.29409998655319214},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.28839999437332153},{"id":"https://openalex.org/C20556612","wikidata":"https://www.wikidata.org/wiki/Q4469374","display_name":"Volume (thermodynamics)","level":2,"score":0.2797999978065491},{"id":"https://openalex.org/C6648577","wikidata":"https://www.wikidata.org/wiki/Q622669","display_name":"Porosity","level":2,"score":0.27790001034736633},{"id":"https://openalex.org/C193867417","wikidata":"https://www.wikidata.org/wiki/Q6889814","display_name":"Modulus","level":2,"score":0.2775000035762787},{"id":"https://openalex.org/C43486711","wikidata":"https://www.wikidata.org/wiki/Q192005","display_name":"Elastic modulus","level":2,"score":0.27570000290870667},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.262800008058548},{"id":"https://openalex.org/C13153151","wikidata":"https://www.wikidata.org/wiki/Q1639846","display_name":"Hybrid Monte Carlo","level":4,"score":0.2563999891281128}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jctc.6c01243","doi":"https://doi.org/10.1021/acs.jctc.6c01243","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jctc.6c01243","pdf_url":"https://pubs.acs.org/jctcce/article-pdf/doi/10.1021/acs.jctc.6c01243/68765949/acs.jctc.6c01243.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},{"id":"doi:10.26434/chemrxiv.15004165/v1","doi":"https://doi.org/10.26434/chemrxiv.15004165/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15004165/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15004165/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"pmh:oai:pubmedcentral.nih.gov:13718537","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13718537/","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13718537/pdf/ct6c01243.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Chem Theory Comput","raw_type":"Text"},{"id":"pmid:42842887","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42842887","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"}],"best_oa_location":{"id":"doi:10.1021/acs.jctc.6c01243","doi":"https://doi.org/10.1021/acs.jctc.6c01243","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jctc.6c01243","pdf_url":"https://pubs.acs.org/jctcce/article-pdf/doi/10.1021/acs.jctc.6c01243/68765949/acs.jctc.6c01243.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G8957983973","display_name":"CBET-EPSRC: Computationally guided design of novel metal-organic frameworks for enhanced proton conductivity and photocatalytic water splitting","funder_award_id":"2535176","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G9000928366","display_name":null,"funder_award_id":"2535176","funder_id":"https://openalex.org/F4320337390","funder_display_name":"Division of Chemical, Bioengineering, Environmental, and Transport Systems"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320337390","display_name":"Division of Chemical, Bioengineering, Environmental, and Transport Systems","ror":"https://ror.org/0471zv972"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7163133409.pdf","grobid_xml":"https://content.openalex.org/works/W7163133409.grobid-xml"},"referenced_works_count":85,"referenced_works":["https://openalex.org/W1059499822","https://openalex.org/W1964168980","https://openalex.org/W1965803603","https://openalex.org/W1967466085","https://openalex.org/W1981649335","https://openalex.org/W1984580808","https://openalex.org/W1998523963","https://openalex.org/W2008602852","https://openalex.org/W2016635036","https://openalex.org/W2016885611","https://openalex.org/W2021537121","https://openalex.org/W2021767761","https://openalex.org/W2022492179","https://openalex.org/W2040312133","https://openalex.org/W2041902442","https://openalex.org/W2043259109","https://openalex.org/W2045536087","https://openalex.org/W2053294416","https://openalex.org/W2059448777","https://openalex.org/W2064202940","https://openalex.org/W2067324247","https://openalex.org/W2076451369","https://openalex.org/W2081499043","https://openalex.org/W2084266203","https://openalex.org/W2105631122","https://openalex.org/W2106606833","https://openalex.org/W2132046081","https://openalex.org/W2138305674","https://openalex.org/W2147397013","https://openalex.org/W2151048836","https://openalex.org/W2163535530","https://openalex.org/W2256975595","https://openalex.org/W2263677676","https://openalex.org/W2285462046","https://openalex.org/W2316124489","https://openalex.org/W2317004216","https://openalex.org/W2324811117","https://openalex.org/W2325528214","https://openalex.org/W2328546001","https://openalex.org/W2331208638","https://openalex.org/W2335212583","https://openalex.org/W2537633645","https://openalex.org/W2581138634","https://openalex.org/W2726542239","https://openalex.org/W2768095912","https://openalex.org/W2789760138","https://openalex.org/W2792853490","https://openalex.org/W2898606693","https://openalex.org/W2899441537","https://openalex.org/W2914723572","https://openalex.org/W2918861943","https://openalex.org/W2942998504","https://openalex.org/W2994360709","https://openalex.org/W3030704845","https://openalex.org/W3042828782","https://openalex.org/W3137552371","https://openalex.org/W3201073812","https://openalex.org/W4200208428","https://openalex.org/W4211063011","https://openalex.org/W4211255046","https://openalex.org/W4220731363","https://openalex.org/W4221132619","https://openalex.org/W4230866957","https://openalex.org/W4291701570","https://openalex.org/W4294817196","https://openalex.org/W4312112936","https://openalex.org/W4313377523","https://openalex.org/W4382049473","https://openalex.org/W4385563375","https://openalex.org/W4386764816","https://openalex.org/W4392446902","https://openalex.org/W4398169629","https://openalex.org/W4399508756","https://openalex.org/W4402070705","https://openalex.org/W4404680188","https://openalex.org/W4406080259","https://openalex.org/W4406846387","https://openalex.org/W4406849068","https://openalex.org/W4406918026","https://openalex.org/W4407901860","https://openalex.org/W4410106727","https://openalex.org/W4411740378","https://openalex.org/W4414016556","https://openalex.org/W4415355385","https://openalex.org/W4416875548"],"related_works":["https://openalex.org/W4406849068","https://openalex.org/W2914723572","https://openalex.org/W4400934974","https://openalex.org/W2914531777","https://openalex.org/W4384923731","https://openalex.org/W4385190985","https://openalex.org/W2908742501","https://openalex.org/W4200208428","https://openalex.org/W7138936206","https://openalex.org/W3005723905"],"abstract_inverted_index":{"Flexible":[0],"metal-organic":[1],"frameworks":[2],"(MOFs)":[3],"exhibit":[4],"coupled":[5],"adsorption-deformation":[6],"behavior":[7],"that":[8,26],"cannot":[9],"be":[10],"captured":[11],"in":[12,51,181],"molecular":[13,39,128],"detail":[14],"by":[15,103],"conventional":[16],"rigid-framework":[17],"simulations.":[18],"We":[19],"present":[20],"an":[21,166],"iterative":[22],"hybrid":[23],"GCMC/MD":[24],"methodology":[25],"explicitly":[27],"couples":[28],"grand":[29],"canonical":[30],"Monte":[31],"Carlo":[32],"sampling":[33],"of":[34,42,77,130,169,189],"adsorbate":[35],"configurations":[36],"with":[37,95],"isothermal-isobaric":[38],"dynamics":[40],"relaxation":[41],"the":[43,52,68,72,78,110,119,127],"framework":[44,175],"structure,":[45],"using":[46],"a":[47,137,146,173,186],"Metropolis":[48],"acceptance":[49],"criterion":[50],"osmotic":[53],"ensemble":[54],"to":[55,60,145],"ensure":[56],"thermodynamic":[57],"consistency.":[58],"Applied":[59],"argon":[61],"adsorption":[62],"on":[63],"ZIF-8":[64],"at":[65,99,143,150],"87.3":[66],"K,":[67],"method":[69],"quantitatively":[70],"reproduces":[71],"experimental":[73],"stepped":[74],"isotherm":[75,94],"characteristic":[76],"gate-opening":[79,131],"transition":[80],"between":[81],"low":[82,100],"pressure":[83,87],"(LP)":[84],"and":[85,90,125,162,171],"high":[86],"(HP)":[88],"conformations":[89],"predicts":[91],"nonmonotonic":[92],"strain":[93,161],"initial":[96],"contraction":[97],"(\u223c0.5%)":[98],"loadings":[101],"followed":[102],"expansion":[104],"(\u223c0.7%)":[105],"during":[106],"gate-opening.":[107],"In":[108],"addition,":[109],"elastic":[111],"modulus":[112],"variation":[113],"upon":[114],"loading":[115],"is":[116,156],"calculated":[117],"from":[118,136],"volume":[120],"fluctuations.":[121],"The":[122,153],"simulations":[123],"reveal":[124],"quantify":[126],"mechanism":[129],"through":[132],"cooperative":[133],"linker":[134],"reorientation":[135],"unimodal":[138],"swing":[139],"angle":[140],"distribution":[141,148],"centered":[142],"0\u00b0":[144],"bimodal":[147],"peaked":[149],"\u00b1":[151],"23\u00b0.":[152],"proposed":[154],"approach":[155],"computationally":[157],"efficient,":[158],"yielding":[159],"converged":[160],"compressibility":[163],"isotherms":[164],"within":[165],"accessible":[167],"number":[168],"iterations,":[170],"provides":[172],"general":[174],"for":[176],"predicting":[177],"adsorption-induced":[178],"structural":[179],"transitions":[180],"flexible":[182],"porous":[183],"materials":[184],"without":[185],"priori":[187],"knowledge":[188],"end":[190],"point":[191],"structures.":[192]},"counts_by_year":[],"updated_date":"2026-11-02T09:45:03.842371","created_date":"2026-06-03T00:00:00"}
