{"id":"https://openalex.org/W4385819087","doi":"https://doi.org/10.1039/d3cp03515h","title":"Energy-conserving molecular dynamics is not energy conserving","display_name":"Energy-conserving molecular dynamics is not energy conserving","publication_year":2023,"publication_date":"2023-01-01","ids":{"openalex":"https://openalex.org/W4385819087","doi":"https://doi.org/10.1039/d3cp03515h","pmid":"https://pubmed.ncbi.nlm.nih.gov/37614218"},"language":"en","primary_location":{"id":"doi:10.1039/d3cp03515h","doi":"https://doi.org/10.1039/d3cp03515h","is_oa":false,"landing_page_url":"https://doi.org/10.1039/d3cp03515h","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Chemistry Chemical Physics","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W4385819087"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2308.11305","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100359631","display_name":"Lina Zhang","orcid":"https://orcid.org/0000-0002-4202-1067","observed_orcids":["https://orcid.org/0000-0002-4202-1067"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lina Zhang","raw_affiliation_strings":["State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen University, Xiamen, Fujian 361005, China"],"raw_orcid":"https://orcid.org/0000-0002-4202-1067","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen University, Xiamen, Fujian 361005, China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102916072","display_name":"Yi-Fan Hou","orcid":"https://orcid.org/0000-0001-9188-5323","observed_orcids":["https://orcid.org/0000-0001-9188-5323"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yi-Fan Hou","raw_affiliation_strings":["State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen University, Xiamen, Fujian 361005, China"],"raw_orcid":"https://orcid.org/0000-0001-9188-5323","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen University, Xiamen, Fujian 361005, China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063300577","display_name":"Fuchun Ge","orcid":"https://orcid.org/0000-0002-0112-5193","observed_orcids":["https://orcid.org/0000-0002-0112-5193"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Fuchun Ge","raw_affiliation_strings":["State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen University, Xiamen, Fujian 361005, China"],"raw_orcid":"https://orcid.org/0000-0002-0112-5193","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen University, Xiamen, Fujian 361005, China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063240098","display_name":"Pavlo O. Dral","orcid":"https://orcid.org/0000-0002-2975-9876","observed_orcids":["https://orcid.org/0000-0002-2975-9876"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Pavlo O. Dral","raw_affiliation_strings":["State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen University, Xiamen, Fujian 361005, China"],"raw_orcid":"https://orcid.org/0000-0002-2975-9876","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen University, Xiamen, Fujian 361005, China","institution_ids":["https://openalex.org/I191208505"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5063240098"],"corresponding_institution_ids":["https://openalex.org/I191208505"],"apc_list":null,"apc_paid":null,"fwci":1.8754,"has_fulltext":true,"cited_by_count":19,"citation_normalized_percentile":{"value":0.85762943,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"25","issue":"35","first_page":"23467","last_page":"23476"},"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":0.6187000274658203,"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":0.6187000274658203,"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/T11416","display_name":"Numerical Solvers for Ordinary Differential Equations","score":0.28519999980926514,"subfield":{"id":"https://openalex.org/subfields/2612","display_name":"Numerical Analysis"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.06210000067949295,"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/energy-conservation-physics","display_name":"energy conservation (physics)","score":0.8360000252723694},{"id":"https://openalex.org/keywords/simulation-accuracy","display_name":"simulation accuracy","score":0.43799999356269836},{"id":"https://openalex.org/keywords/energy-drift","display_name":"energy drift","score":0.40799999237060547},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.3499999940395355}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7579202055931091},{"id":"https://openalex.org/C520301825","wikidata":"https://www.wikidata.org/wiki/Q380170","display_name":"Energy conservation","level":2,"score":0.6451849341392517},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.6138830184936523},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.5823532938957214},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5783774852752686},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5678446292877197},{"id":"https://openalex.org/C2781089630","wikidata":"https://www.wikidata.org/wiki/Q21856745","display_name":"Realization (probability)","level":2,"score":0.5042186975479126},{"id":"https://openalex.org/C52957995","wikidata":"https://www.wikidata.org/wiki/Q11382","display_name":"Conservation of energy","level":2,"score":0.4921833574771881},{"id":"https://openalex.org/C2779530757","wikidata":"https://www.wikidata.org/wiki/Q1207505","display_name":"Quality (philosophy)","level":2,"score":0.4773198068141937},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.43092644214630127},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.32082778215408325},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.17330580949783325},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.13202807307243347},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.13118398189544678},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09412118792533875},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"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/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}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1039/d3cp03515h","doi":"https://doi.org/10.1039/d3cp03515h","is_oa":false,"landing_page_url":"https://doi.org/10.1039/d3cp03515h","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Chemistry Chemical Physics","raw_type":"journal-article"},{"id":"pmid:37614218","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37614218","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":"Physical chemistry chemical physics : PCCP","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:2308.11305","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2308.11305","pdf_url":"https://arxiv.org/pdf/2308.11305","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2308.11305","doi":"https://doi.org/10.48550/arxiv.2308.11305","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2308.11305","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2308.11305","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2308.11305","pdf_url":"https://arxiv.org/pdf/2308.11305","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1967697592","display_name":null,"funder_award_id":"20720210092","funder_id":"https://openalex.org/F4320335787","funder_display_name":"Fundamental Research Funds for the Central Universities"},{"id":"https://openalex.org/G2492325867","display_name":null,"funder_award_id":"22003051","funder_id":"https://openalex.org/F4320335581","funder_display_name":"Young Scientists Fund"},{"id":"https://openalex.org/G5900133787","display_name":null,"funder_award_id":"22003051","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320335465","display_name":"National Outstanding Youth Foundation of China","ror":null},{"id":"https://openalex.org/F4320335581","display_name":"Young Scientists Fund","ror":null},{"id":"https://openalex.org/F4320335787","display_name":"Fundamental Research Funds for the Central Universities","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4385819087.pdf","grobid_xml":"https://content.openalex.org/works/W4385819087.grobid-xml"},"referenced_works_count":54,"referenced_works":["https://openalex.org/W1976208616","https://openalex.org/W1981368803","https://openalex.org/W1983819731","https://openalex.org/W1988091937","https://openalex.org/W1993077801","https://openalex.org/W1995057550","https://openalex.org/W1996384061","https://openalex.org/W1997340274","https://openalex.org/W1998366223","https://openalex.org/W2015711858","https://openalex.org/W2017196167","https://openalex.org/W2026528629","https://openalex.org/W2031856796","https://openalex.org/W2035720425","https://openalex.org/W2037223803","https://openalex.org/W2057858097","https://openalex.org/W2069006374","https://openalex.org/W2072570762","https://openalex.org/W2076324286","https://openalex.org/W2086634221","https://openalex.org/W2138305674","https://openalex.org/W2163257413","https://openalex.org/W2221643835","https://openalex.org/W2234552091","https://openalex.org/W2323178299","https://openalex.org/W2520670022","https://openalex.org/W2725390203","https://openalex.org/W2737449748","https://openalex.org/W2739439285","https://openalex.org/W2788652239","https://openalex.org/W2796261028","https://openalex.org/W2804933479","https://openalex.org/W2889632381","https://openalex.org/W2904141086","https://openalex.org/W2911997094","https://openalex.org/W2912864802","https://openalex.org/W2951646322","https://openalex.org/W2954088480","https://openalex.org/W3035839386","https://openalex.org/W3093149769","https://openalex.org/W3122731408","https://openalex.org/W3150113257","https://openalex.org/W3167446424","https://openalex.org/W3200588771","https://openalex.org/W3211458570","https://openalex.org/W3216896057","https://openalex.org/W3217528490","https://openalex.org/W4206525429","https://openalex.org/W4206889924","https://openalex.org/W4280616326","https://openalex.org/W4285268088","https://openalex.org/W4301182761","https://openalex.org/W4362656960","https://openalex.org/W4386046193"],"related_works":["https://openalex.org/W1988293348","https://openalex.org/W2003483142","https://openalex.org/W2619679809","https://openalex.org/W2330266760","https://openalex.org/W2011196011","https://openalex.org/W3025998102","https://openalex.org/W7100750468","https://openalex.org/W2183564632","https://openalex.org/W1729326175","https://openalex.org/W2072570762"],"abstract_inverted_index":{"Molecular":[0],"dynamics":[1],"is":[2,11,15],"often":[3],"simulation-energy":[4],"conserving":[5],"but":[6],"the":[7,24],"quality":[8],"of":[9,28],"calculations":[10],"still":[12],"unsatisfactory.":[13],"It":[14],"more":[16],"conducive":[17],"to":[18],"focus":[19],"on":[20],"evaluating":[21],"and":[22],"improving":[23],"theoretical":[25],"best":[26],"estimate":[27],"total-energy":[29],"time":[30],"evolution.":[31]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":1}],"updated_date":"2026-11-14T11:04:58.165337","created_date":"2023-08-15T00:00:00"}