# Investigation File generated for Scientific Data with Investigation File Authoring Tool version 0.1.0 on 25/07/2019 - This metadata file is CC0
ONTOLOGY SOURCE REFERENCE
Term Source Name	ERO	OBI	BAO	FBbi
Term Source File	http://data.bioontology.org/ontologies/ERO	http://data.bioontology.org/ontologies/OBI	http://data.bioontology.org/ontologies/BAO	http://data.bioontology.org/ontologies/FBbi
Term Source Version	2013-08-02	2014-08-18	2.0	
Term Source Description	Eagle-I Research Resource Ontology	Ontology for Biomedical Investigations	BioAssay Ontology	Biological Imaging Methods Ontology
INVESTIGATION
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INVESTIGATION PUBLICATIONS
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STUDY
Study Identifier	10.1038/s41597-019-0157-8
Study Title	Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
Study Submission Date	15/05/2019
Study Public Release Date	19/08/2019
Study Description	https://www.nature.com/articles/s41597-019-0157-8
Study File Name	s_DiStasio415A_study.txt
Comment[Subject Keywords]	""
Comment[Manuscript Licence]	CC BY-4.0
Comment[Experimental Metadata Licence]	CC0
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Comment[Data Repository]	Materials Cloud 
Comment[Data Record Accession]	doi:10.24435/materialscloud:2019.0002/v2
Comment[Data Record URI]	https://doi.org/10.24435/materialscloud:2019.0002/v2
STUDY DESIGN DESCRIPTORS
Study Design Type	chemical structure classification objective	chemical reaction data analysis objective	modeling and simulation objective
Study Design Type Term Accession Number	ERO:0100239	ERO:0100151	ERO:0100102
Study Design Type Term Source REF	ERO	ERO	ERO
STUDY PUBLICATIONS
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STUDY FACTORS
Study Factor Name	atom
Study Factor Type	atom
Study Factor Type Term Accession Number	CHEBI:33250
Study Factor Type Term Source REF	OBI
STUDY ASSAYS
Study Assay Measurement Type	chemical structure analysis
Study Assay Measurement Type Term Accession Number	ERO:0100238
Study Assay Measurement Type Term Source REF	ERO
Study Assay Technology Type	ab initio quantum chemistry computational method
Study Assay Technology Type Term Accession Number	BAO:0002318
Study Assay Technology Type Term Source REF	BAO
Study Assay Technology Platform	""
Study Assay File Name	a_DiStasio415A_assay.txt
STUDY PROTOCOLS
Study Protocol Name	Molecular Cartesian Coordinates in the QM7b and AlphaML Showcase Databases	Details of the Quantum Mechanical Calculations
Study Protocol Type	information acquisition	computational method
Study Protocol Type Term Accession Number	OBI:0600013	FBbi:00000323
Study Protocol Type Term Source REF	OBI	FBbi
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STUDY CONTACTS
Study Person Last Name	Yang	Lao	Wilkins	Grisafi	Ceriotti	DiStasio
Study Person First Name	Yang	Ka Un	David M.	Andrea	Michele	Robert A.
Study Person Mid Initials
Study Person Email	""	""	""	""	michele.ceriotti@epfl.ch	distasio@cornell.edu
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Study Person Address
Study Person Affiliation	Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, 14853, USA	Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, 14853, USA	Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland	Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland	Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland	Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, 14853, USA
Study Person Roles
Study Person Roles Term Accession Number
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Comment[Study Person ORCID]	""	""	0000-0003-3739-5512	""	0000-0003-2571-2832	0000-0003-2732-194X
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