{"id":"https://openalex.org/W4393626579","doi":"https://doi.org/10.5281/zenodo.10127154","title":"Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes","display_name":"Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes","publication_year":2023,"publication_date":"2023-11-14","ids":{"openalex":"https://openalex.org/W4393626579","doi":"https://doi.org/10.5281/zenodo.10127154"},"language":"en","primary_location":{"id":"doi:10.5281/zenodo.10127154","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.10127154","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"dataset"},"type":"dataset","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.5281/zenodo.10127154","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5055417714","display_name":"Xiaoyu Wang","orcid":"https://orcid.org/0000-0003-2228-0114"},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Wang, Xiaoyu","raw_affiliation_strings":["Argonne National Laboratory"],"affiliations":[{"raw_affiliation_string":"Argonne National Laboratory","institution_ids":["https://openalex.org/I1282105669"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5055417714"],"corresponding_institution_ids":["https://openalex.org/I1282105669"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.5091999769210815,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.5091999769210815,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/metadynamics","display_name":"Metadynamics","score":0.983254611492157},{"id":"https://openalex.org/keywords/energy-landscape","display_name":"Energy landscape","score":0.6999641060829163},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.5021162033081055},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4894343912601471},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.36144644021987915},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.35347965359687805},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.3164783716201782},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.22663098573684692},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1260719895362854},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.07292163372039795}],"concepts":[{"id":"https://openalex.org/C62752575","wikidata":"https://www.wikidata.org/wiki/Q6822487","display_name":"Metadynamics","level":3,"score":0.983254611492157},{"id":"https://openalex.org/C119621388","wikidata":"https://www.wikidata.org/wiki/Q5377166","display_name":"Energy landscape","level":2,"score":0.6999641060829163},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.5021162033081055},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4894343912601471},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.36144644021987915},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.35347965359687805},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.3164783716201782},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.22663098573684692},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1260719895362854},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.07292163372039795}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.5281/zenodo.10127154","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.10127154","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"dataset"}],"best_oa_location":{"id":"doi:10.5281/zenodo.10127154","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.10127154","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"dataset"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2584653976","https://openalex.org/W2020879467","https://openalex.org/W2124175595","https://openalex.org/W2018439497","https://openalex.org/W1991329443","https://openalex.org/W1965440366","https://openalex.org/W1972594892","https://openalex.org/W3045039816","https://openalex.org/W2913188753","https://openalex.org/W4291398283"],"abstract_inverted_index":{"Input":[0],"scripts":[1],"for":[2],"the":[3],"simulations":[4]},"counts_by_year":[],"updated_date":"2025-11-06T06:51:31.235846","created_date":"2025-10-10T00:00:00"}