{"id":"https://openalex.org/W4389625430","doi":"https://doi.org/10.1021/acs.jctc.3c01028","title":"OGRe: Optimal Grid Refinement Protocol for Accurate Free Energy Surfaces and Its Application in Proton Hopping in Zeolites and 2D COF Stacking","display_name":"OGRe: Optimal Grid Refinement Protocol for Accurate Free Energy Surfaces and Its Application in Proton Hopping in Zeolites and 2D COF Stacking","publication_year":2023,"publication_date":"2023-12-12","ids":{"openalex":"https://openalex.org/W4389625430","doi":"https://doi.org/10.1021/acs.jctc.3c01028","pmid":"https://pubmed.ncbi.nlm.nih.gov/38084847","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/10753773"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jctc.3c01028","doi":"https://doi.org/10.1021/acs.jctc.3c01028","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1021/acs.jctc.3c01028","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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","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","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"http://dx.doi.org/10.1021/acs.jctc.3c01028","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5080122650","display_name":"Sander Borgmans","orcid":"https://orcid.org/0000-0002-9187-4293","observed_orcids":["https://orcid.org/0000-0002-9187-4293"]},"institutions":[{"id":"https://openalex.org/I32597200","display_name":"Ghent University","ror":"https://ror.org/00cv9y106","country_code":"BE","type":"education","lineage":["https://openalex.org/I32597200"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Sander Borgmans","raw_affiliation_strings":["Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Zwijnaarde, Belgium"],"raw_orcid":"https://orcid.org/0000-0002-9187-4293","affiliations":[{"raw_affiliation_string":"Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Zwijnaarde, Belgium","institution_ids":["https://openalex.org/I32597200"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020061120","display_name":"Sven M. J. Rogge","orcid":"https://orcid.org/0000-0003-4493-5708","observed_orcids":["https://orcid.org/0000-0003-4493-5708"]},"institutions":[{"id":"https://openalex.org/I32597200","display_name":"Ghent University","ror":"https://ror.org/00cv9y106","country_code":"BE","type":"education","lineage":["https://openalex.org/I32597200"]}],"countries":["BE"],"is_corresponding":true,"raw_author_name":"Sven M. J. Rogge","raw_affiliation_strings":["Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Zwijnaarde, Belgium"],"raw_orcid":"https://orcid.org/0000-0003-4493-5708","affiliations":[{"raw_affiliation_string":"Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Zwijnaarde, Belgium","institution_ids":["https://openalex.org/I32597200"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077878547","display_name":"Louis Vanduyfhuys","orcid":"https://orcid.org/0000-0001-6747-3388","observed_orcids":["https://orcid.org/0000-0001-6747-3388"]},"institutions":[{"id":"https://openalex.org/I32597200","display_name":"Ghent University","ror":"https://ror.org/00cv9y106","country_code":"BE","type":"education","lineage":["https://openalex.org/I32597200"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Louis Vanduyfhuys","raw_affiliation_strings":["Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Zwijnaarde, Belgium"],"raw_orcid":"https://orcid.org/0000-0001-6747-3388","affiliations":[{"raw_affiliation_string":"Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Zwijnaarde, Belgium","institution_ids":["https://openalex.org/I32597200"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5071451863","display_name":"V\u00e9ronique Van Speybroeck","orcid":"https://orcid.org/0000-0003-2206-178X","observed_orcids":["https://orcid.org/0000-0003-2206-178X"]},"institutions":[{"id":"https://openalex.org/I32597200","display_name":"Ghent University","ror":"https://ror.org/00cv9y106","country_code":"BE","type":"education","lineage":["https://openalex.org/I32597200"]}],"countries":["BE"],"is_corresponding":true,"raw_author_name":"Veronique Van Speybroeck","raw_affiliation_strings":["Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Zwijnaarde, Belgium"],"raw_orcid":"https://orcid.org/0000-0003-2206-178X","affiliations":[{"raw_affiliation_string":"Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Zwijnaarde, Belgium","institution_ids":["https://openalex.org/I32597200"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5020061120","https://openalex.org/A5071451863"],"corresponding_institution_ids":["https://openalex.org/I32597200"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":{"value":5000,"currency":"USD","value_usd":5000},"fwci":1.0,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.70687142,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"19","issue":"24","first_page":"9032","last_page":"9048"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.5508000254631042,"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"}},"topics":[{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.5508000254631042,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.38920000195503235,"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":0.008200000040233135,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/free-energy-landscape","display_name":"free energy landscape","score":0.828000009059906},{"id":"https://openalex.org/keywords/mesh-refinement","display_name":"mesh refinement","score":0.7829999923706055},{"id":"https://openalex.org/keywords/umbrella-sampling","display_name":"umbrella sampling","score":0.9700000286102295},{"id":"https://openalex.org/keywords/weighted-histogram-analysis-method","display_name":"weighted histogram analysis method","score":0.8759999871253967},{"id":"https://openalex.org/keywords/proton-hopping","display_name":"proton hopping","score":0.7279999852180481},{"id":"https://openalex.org/keywords/zeolites","display_name":"zeolites","score":0.9900000095367432},{"id":"https://openalex.org/keywords/2d-covalent-organic-frameworks","display_name":"2D covalent organic frameworks","score":0.902999997138977},{"id":"https://openalex.org/keywords/enhanced-sampling","display_name":"enhanced sampling","score":0.5899999737739563},{"id":"https://openalex.org/keywords/python-library","display_name":"Python library","score":0.5040000081062317},{"id":"https://openalex.org/keywords/activation-barrier","display_name":"activation barrier","score":0.40700000524520874}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7034615278244019},{"id":"https://openalex.org/C187691185","wikidata":"https://www.wikidata.org/wiki/Q2020720","display_name":"Grid","level":2,"score":0.6135072708129883},{"id":"https://openalex.org/C186633575","wikidata":"https://www.wikidata.org/wiki/Q845060","display_name":"Maxima and minima","level":2,"score":0.5528308749198914},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.5505648851394653},{"id":"https://openalex.org/C176217482","wikidata":"https://www.wikidata.org/wiki/Q860554","display_name":"Metric (unit)","level":2,"score":0.5431119799613953},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4928867816925049},{"id":"https://openalex.org/C119621388","wikidata":"https://www.wikidata.org/wiki/Q5377166","display_name":"Energy landscape","level":2,"score":0.4768199324607849},{"id":"https://openalex.org/C82160515","wikidata":"https://www.wikidata.org/wiki/Q5377201","display_name":"Energy profile","level":3,"score":0.47438982129096985},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.4585658311843872},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.424925297498703},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4073120057582855},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3537704348564148},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.34607845544815063},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3459210991859436},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.16435635089874268},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14552545547485352},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13557592034339905},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.0},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"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/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jctc.3c01028","doi":"https://doi.org/10.1021/acs.jctc.3c01028","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1021/acs.jctc.3c01028","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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","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-2023-nl8r3","doi":"https://doi.org/10.26434/chemrxiv-2023-nl8r3","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv-2023-nl8r3","pdf_url":"https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6504653899918fe537ff7253/original/og-re-optimal-grid-refinement-protocol-for-accurate-free-energy-surfaces-and-its-application-to-proton-hopping-in-zeolites-and-2d-cof-stacking.pdf","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-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"pmh:oai:pubmedcentral.nih.gov:10753773","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10753773","pdf_url":null,"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Chem Theory Comput","raw_type":"Text"},{"id":"pmid:38084847","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38084847","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:archive.ugent.be:01HN0BB9SKV9VZDETM8HPTRVZ5","doi":null,"is_oa":true,"landing_page_url":"https://biblio.ugent.be/publication/01HN0BB9SKV9VZDETM8HPTRVZ5","pdf_url":null,"source":{"id":"https://openalex.org/S4306400478","display_name":"Ghent University Academic Bibliography (Ghent University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I32597200","host_organization_name":"Ghent University","host_organization_lineage":["https://openalex.org/I32597200"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN: 1549-9626","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1021/acs.jctc.3c01028","doi":"https://doi.org/10.1021/acs.jctc.3c01028","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1021/acs.jctc.3c01028","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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","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/G1118423282","display_name":"3D strain fields for functional 4D material design: A unifying computational protocol to tune the phase stability of strain-engineered nanostructured materials","funder_award_id":"12T3522N","funder_id":"https://openalex.org/F4320321730","funder_display_name":"Fonds Wetenschappelijk Onderzoek"},{"id":"https://openalex.org/G4623734749","display_name":null,"funder_award_id":"GOA010-17","funder_id":"https://openalex.org/F4320322603","funder_display_name":"Universiteit Gent"},{"id":"https://openalex.org/G7640121985","display_name":null,"funder_award_id":"GOA010-17","funder_id":"https://openalex.org/F4320321730","funder_display_name":"Fonds Wetenschappelijk Onderzoek"},{"id":"https://openalex.org/G8152023538","display_name":null,"funder_award_id":"GOA010-17","funder_id":"https://openalex.org/F4320335227","funder_display_name":"Bijzonder Onderzoeksfonds UGent"}],"funders":[{"id":"https://openalex.org/F4320319128","display_name":"Vlaams Supercomputer Centrum","ror":"https://ror.org/05sqppn31"},{"id":"https://openalex.org/F4320321730","display_name":"Fonds Wetenschappelijk Onderzoek","ror":"https://ror.org/03qtxy027"},{"id":"https://openalex.org/F4320322603","display_name":"Universiteit Gent","ror":"https://ror.org/00cv9y106"},{"id":"https://openalex.org/F4320327336","display_name":"Vlaamse regering","ror":null},{"id":"https://openalex.org/F4320335227","display_name":"Bijzonder Onderzoeksfonds UGent","ror":"https://ror.org/00cv9y106"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4389625430.pdf","grobid_xml":"https://content.openalex.org/works/W4389625430.grobid-xml"},"referenced_works_count":44,"referenced_works":["https://openalex.org/W617643828","https://openalex.org/W1970973025","https://openalex.org/W1984653526","https://openalex.org/W1987290003","https://openalex.org/W1988287340","https://openalex.org/W1988457250","https://openalex.org/W1989195611","https://openalex.org/W1993177346","https://openalex.org/W2002561835","https://openalex.org/W2040809566","https://openalex.org/W2045068339","https://openalex.org/W2057636470","https://openalex.org/W2063206968","https://openalex.org/W2063654429","https://openalex.org/W2073623394","https://openalex.org/W2074140794","https://openalex.org/W2086474098","https://openalex.org/W2087223640","https://openalex.org/W2112154906","https://openalex.org/W2140151763","https://openalex.org/W2146950091","https://openalex.org/W2151020862","https://openalex.org/W2157504720","https://openalex.org/W2162925493","https://openalex.org/W2167057996","https://openalex.org/W2314699747","https://openalex.org/W2408820472","https://openalex.org/W2464665539","https://openalex.org/W2792143480","https://openalex.org/W2897987849","https://openalex.org/W2954930285","https://openalex.org/W3038538045","https://openalex.org/W3123083323","https://openalex.org/W3161320128","https://openalex.org/W3170012967","https://openalex.org/W3211458570","https://openalex.org/W4212969183","https://openalex.org/W4233702469","https://openalex.org/W4244370844","https://openalex.org/W4251789958","https://openalex.org/W4252713891","https://openalex.org/W4296461893","https://openalex.org/W4313648925","https://openalex.org/W4321599954"],"related_works":["https://openalex.org/W2034147535","https://openalex.org/W2477752740","https://openalex.org/W2515801595","https://openalex.org/W1594503666","https://openalex.org/W7135440697","https://openalex.org/W2339084549","https://openalex.org/W1481219058","https://openalex.org/W7171601756","https://openalex.org/W2973252091","https://openalex.org/W4413524577"],"abstract_inverted_index":{"While":[0],"free":[1,67,123,148,161,203,215],"energy":[2,68,124,149,162,204,216],"surfaces":[3,125,150,217],"are":[4,28,40,50,133],"the":[5,63,66,99,137,140,156,177,193,199],"crux":[6],"of":[7,10,65,89,104,110,139,159,179,185,192,239],"our":[8,236],"understanding":[9,238],"many":[11,22,227],"chemical":[12,230],"and":[13,38,102,182,222,229,232],"biological":[14],"processes,":[15],"their":[16,26,32],"accuracy":[17,27,64,138],"is":[18,92,167,209],"generally":[19],"unknown.":[20],"Moreover,":[21],"developments":[23],"to":[24,44,57,61,121,136,146,212,234],"improve":[25,62],"often":[29],"complicated,":[30],"limiting":[31],"general":[33],"use.":[34],"Luckily,":[35],"several":[36],"tools":[37],"guidelines":[39],"already":[41],"in":[42,53,85,107],"place":[43],"identify":[45],"these":[46,72,130,240],"shortcomings,":[47],"but":[48],"they":[49,154],"typically":[51],"lacking":[52],"flexibility":[54],"or":[55],"fail":[56],"systematically":[58],"determine":[59,213],"how":[60],"calculation.":[69],"To":[70],"overcome":[71],"limitations,":[73],"this":[74],"work":[75],"introduces":[76],"OGRe,":[77],"a":[78,108,170,180],"Python":[79],"package":[80],"for":[81,126,176,187],"optimal":[82,183],"grid":[83],"refinement":[84],"an":[86,115],"arbitrary":[87],"number":[88],"dimensions.":[90],"OGRe":[91,208],"based":[93],"on":[94],"three":[95,131],"metrics":[96,132],"that":[97],"gauge":[98],"confinement,":[100],"consistency,":[101],"overlap":[103],"each":[105,165,188],"simulation":[106],"series":[109],"umbrella":[111,172],"sampling":[112,117],"(US)":[113],"simulations,":[114,153],"enhanced":[116],"technique":[118],"ubiquitously":[119],"adopted":[120,145],"construct":[122],"hindered":[127],"processes.":[128,241],"As":[129,206],"fundamentally":[134],"linked":[135],"weighted":[141],"histogram":[142],"analysis":[143],"method":[144],"generate":[147],"from":[151],"US":[152],"facilitate":[155],"systematic":[157],"construction":[158],"accurate":[160,202],"profiles,":[163],"where":[164],"metric":[166],"driven":[168],"by":[169],"specific":[171],"parameter.":[173],"This":[174],"allows":[175],"derivation":[178],"consistent":[181],"collection":[184],"umbrellas":[186],"simulation,":[189],"largely":[190],"independent":[191],"initial":[194],"values,":[195],"thereby":[196],"dramatically":[197],"increasing":[198],"ease-of-use":[200],"toward":[201],"surfaces.":[205],"such,":[207],"particularly":[210],"suited":[211],"complex":[214],"with":[218],"large":[219],"activation":[220],"barriers":[221],"shallow":[223],"minima,":[224],"which":[225],"underpin":[226],"physical":[228],"transformations":[231],"hence":[233],"further":[235],"fundamental":[237]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2024,"cited_by_count":4}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2023-12-13T00:00:00"}
