{"id":"https://openalex.org/W7214609783","doi":"https://doi.org/10.26434/chemrxiv.15009532/v1","title":"Nanocraft: Nanocrystal Assembly and Functionalization Toolkit","display_name":"Nanocraft: Nanocrystal Assembly and Functionalization Toolkit","publication_year":2026,"publication_date":"2026-09-28","ids":{"openalex":"https://openalex.org/W7214609783","doi":"https://doi.org/10.26434/chemrxiv.15009532/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15009532/v1","doi":"https://doi.org/10.26434/chemrxiv.15009532/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009532/v1","pdf_url":null,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.26434/chemrxiv.15009532/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5149393075","display_name":"Justin Grill","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210109968","display_name":"Institut de Chimie Physique","ror":"https://ror.org/016r2hq43","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210109968"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Justin Grill","raw_affiliation_strings":["CNRS UMR8000","Institut de Chimie Physique"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS UMR8000","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210109968"]},{"raw_affiliation_string":"Institut de Chimie Physique","institution_ids":["https://openalex.org/I4210109968"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064648161","display_name":"Dominik Domin","orcid":"https://orcid.org/0000-0002-9615-9942","observed_orcids":["https://orcid.org/0000-0002-9615-9942"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210109968","display_name":"Institut de Chimie Physique","ror":"https://ror.org/016r2hq43","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210109968"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Dominik Domin","raw_affiliation_strings":["CNRS UMR8000","Institut de Chimie Physique"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS UMR8000","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210109968"]},{"raw_affiliation_string":"Institut de Chimie Physique","institution_ids":["https://openalex.org/I4210109968"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011343581","display_name":"Christophe Humbert","orcid":"https://orcid.org/0000-0001-9173-3899","observed_orcids":["https://orcid.org/0000-0001-9173-3899"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210109968","display_name":"Institut de Chimie Physique","ror":"https://ror.org/016r2hq43","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210109968"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Christophe Humbert","raw_affiliation_strings":["CNRS UMR8000","Institut de Chimie Physique"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS UMR8000","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210109968"]},{"raw_affiliation_string":"Institut de Chimie Physique","institution_ids":["https://openalex.org/I4210109968"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013229290","display_name":"Carine Clavagu\u00e9ra","orcid":"https://orcid.org/0000-0001-5531-2333","observed_orcids":["https://orcid.org/0000-0001-5531-2333"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210109968","display_name":"Institut de Chimie Physique","ror":"https://ror.org/016r2hq43","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210109968"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Carine Clavagu\u00e9ra","raw_affiliation_strings":["CNRS UMR8000","Institut de Chimie Physique"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS UMR8000","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210109968"]},{"raw_affiliation_string":"Institut de Chimie Physique","institution_ids":["https://openalex.org/I4210109968"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"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/T10321","display_name":"Quantum Dots Synthesis And Properties","score":0.6723999977111816,"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/T10321","display_name":"Quantum Dots Synthesis And Properties","score":0.6723999977111816,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.30320000648498535,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.01269999984651804,"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/nanocrystal-assembly","display_name":"nanocrystal assembly","score":0.8489999771118164},{"id":"https://openalex.org/keywords/nanoparticle-functionalization","display_name":"nanoparticle functionalization","score":0.7889999747276306},{"id":"https://openalex.org/keywords/surface-passivation","display_name":"surface passivation","score":0.7900000214576721},{"id":"https://openalex.org/keywords/ligand-capped-nanoparticles","display_name":"ligand-capped nanoparticles","score":0.550000011920929},{"id":"https://openalex.org/keywords/cdse-quantum-dots","display_name":"CdSe quantum dots","score":0.9079999923706055},{"id":"https://openalex.org/keywords/open-source-python-package","display_name":"open-source Python package","score":0.6539999842643738},{"id":"https://openalex.org/keywords/surface-chemistry","display_name":"surface chemistry","score":0.4189999997615814},{"id":"https://openalex.org/keywords/supercell-structure","display_name":"supercell structure","score":0.3930000066757202},{"id":"https://openalex.org/keywords/thiol-ligands","display_name":"thiol ligands","score":0.5609999895095825}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5881999731063843},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.5113999843597412},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.4693000018596649},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.4659999907016754},{"id":"https://openalex.org/C175854130","wikidata":"https://www.wikidata.org/wiki/Q98276914","display_name":"Nanocrystal","level":2,"score":0.4528000056743622},{"id":"https://openalex.org/C115537861","wikidata":"https://www.wikidata.org/wiki/Q7645993","display_name":"Surface modification","level":2,"score":0.4185999929904938},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.39730000495910645},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.36239999532699585},{"id":"https://openalex.org/C124657808","wikidata":"https://www.wikidata.org/wiki/Q1133068","display_name":"Quantum dot","level":2,"score":0.3601999878883362},{"id":"https://openalex.org/C33574316","wikidata":"https://www.wikidata.org/wiki/Q917260","display_name":"Passivation","level":3,"score":0.30809998512268066},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.28999999165534973},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.2551000118255615}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15009532/v1","doi":"https://doi.org/10.26434/chemrxiv.15009532/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009532/v1","pdf_url":null,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15009532/v1","doi":"https://doi.org/10.26434/chemrxiv.15009532/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009532/v1","pdf_url":null,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2897407879","https://openalex.org/W6894122740","https://openalex.org/W3005979183","https://openalex.org/W4236980142","https://openalex.org/W3109631306","https://openalex.org/W6941404399","https://openalex.org/W7167622633","https://openalex.org/W7074652723","https://openalex.org/W7116931120","https://openalex.org/W233237529"],"abstract_inverted_index":{"Nanoparticles":[0],"find":[1],"broad":[2],"applications":[3],"in":[4,27,147,153],"optoelectronics,":[5],"catalysis,":[6],"and":[7,11,43,69,73,90,95,107,121,142,159,177],"nanomedicine.":[8],"While":[9],"machinelearning":[10],"computational":[12],"screening":[13],"can":[14],"accelerate":[15],"their":[16],"design,":[17],"the":[18,35,40,67,92,144,178],"structural":[19],"chemical":[20],"space":[21],"of":[22,38,71,97,170],"these":[23],"materials":[24],"remains":[25],"underrepresented":[26],"current":[28],"databases.":[29],"Obtaining":[30],"realistic":[31],"atomistic":[32],"models":[33],"requires":[34],"proper":[36],"representation":[37],"both":[39],"inorganic":[41],"core":[42,102],"its":[44],"surface":[45,108,114],"chemistry,":[46],"which":[47],"are":[48,185],"commonly":[49],"treated":[50],"through":[51,77],"disjoint":[52],"workflows":[53],"relying":[54],"on":[55,117],"separate":[56],"tools.":[57],"We":[58,162],"present":[59],"Nanocraft,":[60],"an":[61,78],"open":[62],"source":[63],"Python":[64],"toolkit":[65,111],"for":[66,150],"generation":[68,94,133],"functionalization":[70],"nanocrystals":[72],"nanoparticles.":[74],"Operating":[75],"locally":[76],"accessible":[79],"Jupyter":[80],"Notebook":[81],"interface,":[82],"Nanocraft":[83,176],"does":[84],"not":[85],"require":[86],"advanced":[87],"coding":[88],"skills":[89],"enables":[91,122],"rapid":[93],"manipulation":[96],"large":[98],"datasets":[99],"by":[100,166],"varying":[101],"stoichiometries,":[103],"shapes,":[104],"ligand":[105,125],"types":[106],"coverage.":[109],"The":[110],"provides":[112],"automated":[113],"passivation":[115],"based":[116],"local":[118],"oxidation":[119],"states":[120],"facet":[123],"selective":[124],"attachment":[126],"within":[127],"a":[128,168,182],"single":[129],"framework.":[130],"Its":[131],"structure":[132],"pipeline":[134],"accepts":[135],"crystallographic":[136],"CIF":[137],"files":[138],"or":[139],"XYZ":[140,148],"supercells":[141],"exports":[143],"resulting":[145],"structures":[146],"format":[149],"direct":[151],"use":[152],"molecular":[154],"dynamics,":[155],"density":[156],"functional":[157],"theory,":[158],"machine-learning":[160],"workflows.":[161],"demonstrate":[163],"Nanocraft\u2019s":[164],"capabilities":[165],"constructing":[167],"dataset":[169],"thiolcapped":[171],"CdSe":[172],"quantum":[173],"dots.":[174],"Both":[175],"supporting":[179],"information,":[180],"including":[181],"User":[183],"Guide,":[184],"available":[186],"at":[187],"https://github.com/jgrll/Nanocraft/.":[188]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-09-29T00:00:00"}
