{"id":"https://openalex.org/W4414384245","doi":"https://doi.org/10.1021/acs.jctc.6c00591","title":"Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations","display_name":"Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations","publication_year":2026,"publication_date":"2026-06-22","ids":{"openalex":"https://openalex.org/W4414384245","doi":"https://doi.org/10.1021/acs.jctc.6c00591","pmid":"https://pubmed.ncbi.nlm.nih.gov/42329197"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jctc.6c00591","doi":"https://doi.org/10.1021/acs.jctc.6c00591","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.6c00591","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","is_traditional":true,"indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2505.08195","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5110795297","display_name":"Jinming Hu","orcid":"https://orcid.org/0009-0000-7482-1993","observed_orcids":["https://orcid.org/0009-0000-7482-1993"]},"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":"Jinming Hu","raw_affiliation_strings":["State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","Xiamen University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","institution_ids":["https://openalex.org/I191208505"]},{"raw_affiliation_string":"Xiamen University","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030834905","display_name":"Hassan Nawaz","orcid":"https://orcid.org/0009-0008-6332-7162","observed_orcids":["https://orcid.org/0009-0008-6332-7162"]},"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":"Hassan Nawaz","raw_affiliation_strings":["State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","Xiamen University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","institution_ids":["https://openalex.org/I191208505"]},{"raw_affiliation_string":"Xiamen University","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, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","Xiamen University"],"raw_orcid":"https://orcid.org/0000-0001-9188-5323","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","institution_ids":["https://openalex.org/I191208505"]},{"raw_affiliation_string":"Xiamen University","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5117524695","display_name":"Lijie Chi","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Lijie Chi","raw_affiliation_strings":["Aitomistic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Aitomistic","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5158760108","display_name":"Xin-Yu Tong","orcid":null,"observed_orcids":[]},"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":"Xin-Yu Tong","raw_affiliation_strings":["State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","Xiamen University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","institution_ids":["https://openalex.org/I191208505"]},{"raw_affiliation_string":"Xiamen University","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104750777","display_name":"Yuting Rui","orcid":null,"observed_orcids":[]},"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":"Yuting Rui","raw_affiliation_strings":["State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","Xiamen University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","institution_ids":["https://openalex.org/I191208505"]},{"raw_affiliation_string":"Xiamen University","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069415417","display_name":"Yuxinxin Chen","orcid":"https://orcid.org/0000-0001-8398-5690","observed_orcids":["https://orcid.org/0000-0001-8398-5690"]},"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":"Yuxinxin Chen","raw_affiliation_strings":["Aitomistic","State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","Xiamen University"],"raw_orcid":"https://orcid.org/0000-0001-8398-5690","affiliations":[{"raw_affiliation_string":"Aitomistic","institution_ids":[]},{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","institution_ids":["https://openalex.org/I191208505"]},{"raw_affiliation_string":"Xiamen University","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063208299","display_name":"Arif Ullah","orcid":"https://orcid.org/0000-0003-1702-3463","observed_orcids":["https://orcid.org/0000-0003-1702-3463"]},"institutions":[{"id":"https://openalex.org/I143868143","display_name":"Anhui University","ror":"https://ror.org/05th6yx34","country_code":"CN","type":"education","lineage":["https://openalex.org/I143868143"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Arif Ullah","raw_affiliation_strings":["Anhui University","School of Physics"],"raw_orcid":"https://orcid.org/0000-0003-1702-3463","affiliations":[{"raw_affiliation_string":"Anhui University","institution_ids":["https://openalex.org/I143868143"]},{"raw_affiliation_string":"School of Physics","institution_ids":[]}]},{"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"]},{"id":"https://openalex.org/I3019271933","display_name":"Nicolaus Copernicus University","ror":"https://ror.org/0102mm775","country_code":"PL","type":"education","lineage":["https://openalex.org/I3019271933"]}],"countries":["CN","PL"],"is_corresponding":false,"raw_author_name":"Pavlo O. Dral","raw_affiliation_strings":["Aitomistic","Institute of Advanced Studies, Nicolaus Copernicus University in Toru\u0144, ul. Wile\u0144ska 4, Toru\u0144 87-100, Poland","Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toru\u0144, ul. Grudzi\u0105dzka 5, Toru\u0144 87-100, Poland","State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","Xiamen University"],"raw_orcid":"https://orcid.org/0000-0002-2975-9876","affiliations":[{"raw_affiliation_string":"Aitomistic","institution_ids":[]},{"raw_affiliation_string":"Institute of Advanced Studies, Nicolaus Copernicus University in Toru\u0144, ul. Wile\u0144ska 4, Toru\u0144 87-100, Poland","institution_ids":["https://openalex.org/I3019271933"]},{"raw_affiliation_string":"Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toru\u0144, ul. Grudzi\u0105dzka 5, Toru\u0144 87-100, Poland","institution_ids":["https://openalex.org/I3019271933"]},{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry","institution_ids":["https://openalex.org/I191208505"]},{"raw_affiliation_string":"Xiamen University","institution_ids":["https://openalex.org/I191208505"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":24.9129,"has_fulltext":true,"cited_by_count":23,"citation_normalized_percentile":{"value":0.99764116,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"22","issue":"13","first_page":"6557","last_page":"6571"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8637999892234802,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8637999892234802,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.1306000053882599,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.00139999995008111,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/agentic-framework","display_name":"agentic framework","score":0.7749999761581421},{"id":"https://openalex.org/keywords/quantum-chemical-calculations","display_name":"quantum chemical calculations","score":0.7929999828338623},{"id":"https://openalex.org/keywords/natural-language-interaction","display_name":"natural language interaction","score":0.7450000047683716},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"density functional theory","score":0.8709999918937683},{"id":"https://openalex.org/keywords/gfn2-xtb","display_name":"GFN2-xTB","score":0.9670000076293945},{"id":"https://openalex.org/keywords/excited-state-calculations","display_name":"excited-state calculations","score":0.9139999747276306},{"id":"https://openalex.org/keywords/geometric-optimization","display_name":"geometry optimization","score":0.8960000276565552},{"id":"https://openalex.org/keywords/thermochemistry","display_name":"thermochemistry","score":0.9419999718666077},{"id":"https://openalex.org/keywords/infrared-spectra-simulation","display_name":"infrared spectra simulation","score":0.8519999980926514}],"concepts":[{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.697700023651123},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6822999715805054},{"id":"https://openalex.org/C2778012447","wikidata":"https://www.wikidata.org/wiki/Q1034415","display_name":"Scope (computer science)","level":2,"score":0.5389000177383423},{"id":"https://openalex.org/C79974875","wikidata":"https://www.wikidata.org/wiki/Q483639","display_name":"Cloud computing","level":2,"score":0.49059998989105225},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.46160000562667847},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.45820000767707825},{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.44429999589920044},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.41449999809265137},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.3400000035762787},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.3061000108718872},{"id":"https://openalex.org/C115051666","wikidata":"https://www.wikidata.org/wiki/Q6522493","display_name":"Ranging","level":2,"score":0.30570000410079956},{"id":"https://openalex.org/C37789001","wikidata":"https://www.wikidata.org/wiki/Q782543","display_name":"Graphical user interface","level":2,"score":0.3034999966621399},{"id":"https://openalex.org/C107457646","wikidata":"https://www.wikidata.org/wiki/Q207434","display_name":"Human\u2013computer interaction","level":1,"score":0.30230000615119934},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.30219998955726624},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.30059999227523804},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.29840001463890076},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","level":1,"score":0.26089999079704285}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jctc.6c00591","doi":"https://doi.org/10.1021/acs.jctc.6c00591","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jctc.6c00591","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:42329197","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42329197","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:arXiv.org:2505.08195","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2505.08195","pdf_url":"https://arxiv.org/pdf/2505.08195","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","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2505.08195","doi":"https://doi.org/10.48550/arxiv.2505.08195","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2505.08195","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","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2505.08195","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2505.08195","pdf_url":"https://arxiv.org/pdf/2505.08195","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","license_id":"https://openalex.org/licenses/cc-by","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/G4102492570","display_name":null,"funder_award_id":"W2531013","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5579698697","display_name":null,"funder_award_id":"2408085QA002","funder_id":"https://openalex.org/F4320334897","funder_display_name":"Natural Science Foundation of Anhui Province"},{"id":"https://openalex.org/G7218934457","display_name":null,"funder_award_id":"W2433037","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/F4320330192","display_name":"State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University","ror":null},{"id":"https://openalex.org/F4320334897","display_name":"Natural Science Foundation of Anhui Province","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4414384245.pdf","grobid_xml":"https://content.openalex.org/works/W4414384245.grobid-xml"},"referenced_works_count":51,"referenced_works":["https://openalex.org/W2023839852","https://openalex.org/W2067625948","https://openalex.org/W2067718414","https://openalex.org/W2080635178","https://openalex.org/W2319383662","https://openalex.org/W2412387777","https://openalex.org/W2601081289","https://openalex.org/W2739439285","https://openalex.org/W2766033847","https://openalex.org/W2775708988","https://openalex.org/W2800168263","https://openalex.org/W2904141086","https://openalex.org/W2923693308","https://openalex.org/W2954088480","https://openalex.org/W3014506798","https://openalex.org/W3034390843","https://openalex.org/W3035839386","https://openalex.org/W3216896057","https://openalex.org/W4223507106","https://openalex.org/W4244167254","https://openalex.org/W4291170335","https://openalex.org/W4327810158","https://openalex.org/W4387225871","https://openalex.org/W4389984066","https://openalex.org/W4391218875","https://openalex.org/W4392553098","https://openalex.org/W4392986078","https://openalex.org/W4396948110","https://openalex.org/W4400056128","https://openalex.org/W4401042753","https://openalex.org/W4404489828","https://openalex.org/W4405185373","https://openalex.org/W4405922624","https://openalex.org/W4406037793","https://openalex.org/W4406424217","https://openalex.org/W4406933062","https://openalex.org/W4407406911","https://openalex.org/W4409407369","https://openalex.org/W4409506784","https://openalex.org/W4409919879","https://openalex.org/W4410312992","https://openalex.org/W4411609735","https://openalex.org/W4411932316","https://openalex.org/W4413110066","https://openalex.org/W4414161599","https://openalex.org/W7078111797","https://openalex.org/W7118085507","https://openalex.org/W7119523234","https://openalex.org/W7128509767","https://openalex.org/W7128903475","https://openalex.org/W7131651590"],"related_works":["https://openalex.org/W7137132890","https://openalex.org/W7160634172","https://openalex.org/W4417252834","https://openalex.org/W7214775542","https://openalex.org/W7119161162","https://openalex.org/W7164235505","https://openalex.org/W7143336917","https://openalex.org/W7140290646","https://openalex.org/W7159588102","https://openalex.org/W7171588656"],"abstract_inverted_index":{"We":[0],"present":[1],"Aitomia,":[2],"an":[3],"agentic":[4],"framework":[5],"for":[6],"AI-driven":[7,47],"atomistic":[8,48,139],"and":[9,17,22,27,32,65,82,88,95,110,144,147],"quantum":[10],"chemical":[11],"(QC)":[12],"simulations":[13,49,143],"that":[14],"helps":[15],"experts":[16],"nonexperts":[18],"alike":[19],"set":[20],"up":[21],"run":[23],"calculations,":[24,55],"analyze":[25],"results,":[26],"summarize":[28],"them":[29],"in":[30,108,113,149],"textual":[31],"graphical":[33],"forms":[34],"through":[35,71],"natural":[36],"language":[37],"interaction.":[38],"Built":[39],"on":[40],"the":[41,127,135,150],"MLatom":[42],"software":[43],"ecosystem,":[44],"Aitomia":[45,103,133],"supports":[46],"as":[50,52,63,78],"well":[51],"conventional":[53],"quantum-chemical":[54],"including":[56],"density":[57],"functional":[58],"theory,":[59],"semiempirical":[60],"methods":[61],"such":[62,77],"GFN2-xTB,":[64],"selected":[66],"high-level":[67,121],"wave":[68],"function-based":[69],"methods,":[70],"interfaces":[72],"to":[73,91,118,137],"widely":[74],"used":[75],"programs":[76],"Gaussian,":[79],"ORCA,":[80],"PySCF,":[81],"xtb,":[83],"covering":[84],"tasks":[85],"from":[86,131],"ground-":[87],"excited-state":[89],"calculations":[90],"geometry":[92],"optimization,":[93],"thermochemistry,":[94],"spectra":[96,107],"simulations.":[97],"By":[98],"autonomously":[99],"executing":[100],"computational":[101],"workflows,":[102],"can":[104],"deliver":[105],"infrared":[106],"seconds":[109],"reaction":[111],"thermochemistry":[112],"minutes,":[114],"with":[115],"results":[116],"close":[117],"experiment":[119],"or":[120],"theoretical":[122],"references":[123],"while":[124],"greatly":[125],"reducing":[126],"manual":[128],"effort":[129],"required":[130],"users.":[132],"lowers":[134],"barrier":[136],"performing":[138],"simulations,":[140],"thereby":[141],"democratizing":[142],"accelerating":[145],"research":[146],"development":[148],"relevant":[151],"fields.":[152]},"counts_by_year":[{"year":2026,"cited_by_count":19},{"year":2025,"cited_by_count":4}],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2025-10-10T00:00:00"}