cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/gnhbskpkzqbyaa-uhfffaoysa-n.1
title: Ethyl 9-methyl-2,5-dioxo-5,6-dihydro-2H-pyrano[3,2-c]quinoline-3-carboxylate
title: InChI=1S/C16H13NO5/c1-3-21-15(19)11-7-10-13(22-16(11)20)9-6-8(2)4-5-12(9)17-14(10)18/h4-7H,3H2,1-2H3,(H,17,18)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C16H13NO5/c1-3-21-15(19)11-7-10-13(22-16(11)20)9-6-8(2)4-5-12(9)17-14(10)18/h4-7H,3H2,1-2H3,(H,17,18), and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cc2c(=O)[nH]c3c(c2oc1=O)cc(cc3)C, and by the IUPAC name[cheminf_000107]: ethyl 9-methyl-2,5-dioxo-6H-pyrano[3,2-c]quinoline-3-carboxylate.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 CCO
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32555

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/huoqzdxbskndlc-uhfffaoysa-n.1
title: Ethyl 6-ethyl-2,5-dioxo-5,6-dihydro-2H-pyrano[3,2-c]quinoline-3-carboxylate
title: InChI=1S/C17H15NO5/c1-3-18-13-8-6-5-7-10(13)14-11(15(18)19)9-12(17(21)23-14)16(20)22-4-2/h5-9H,3-4H2,1-2H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C17H15NO5/c1-3-18-13-8-6-5-7-10(13)14-11(15(18)19)9-12(17(21)23-14)16(20)22-4-2/h5-9H,3-4H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cc2c(oc1=O)c1ccccc1n(c2=O)CC, and by the IUPAC name[cheminf_000107]: ethyl 6-ethyl-2,5-dioxopyrano[3,2-c]quinoline-3-carboxylate.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 CCO
 
 O=CN(C)C
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32405

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.34740/kaggle/dsv/9295015
title: Trending Youtube Video Statistics (113 Countries)
DOI: 10.15468/dl.6utyag
title: Occurrence Download

description: A dataset containing 12 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Vipera ursinii macrops (Méhely, 1911)",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 12 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111871-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.enetnc
title: Occurrence Download

description: A dataset containing 9 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Dinaromys bogdanovi (Martino, 1922)",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 9 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111873-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.q5g5g2
title: Occurrence Download

description: A dataset containing 413 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Dalmatolacerta oxycephala (Schlegel, 1839)",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 413 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111874-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mwwujf
title: Occurrence Download

description: A dataset containing 22937 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Cordia alliodora (Ruiz & Pav.) Oken"
 ]
}

 The dataset includes 22937 records from 420 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111872-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cgah8p
title: Occurrence Download

description: A dataset containing 38 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Dinarolacerta mosorensis (Kolombatovic, 1886)",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 38 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111875-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wmh96j
title: Occurrence Download

description: A dataset containing 170 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is one of (Australia, Indonesia, Japan, Philippines, Thailand, Mexico)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Chironex fleckeri Southcott, 1956"
 ]
}

 The dataset includes 170 records from 16 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111876-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.w4ynvp
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Vipera ursinii rakosiensis Méhely, 1893",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111877-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.96tfvx
title: Occurrence Download

description: A dataset containing 32 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Speleomantes imperialis (Stefani, 1969)",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 32 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111878-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8p9y4h
title: Occurrence Download

description: A dataset containing 61 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Zamenis lineatus (Camerano, 1891)",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 61 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111879-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.39rgnu
title: Occurrence Download

description: A dataset containing 35 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Euproctus platycephalus (Gravenhorst, 1829)",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 35 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111881-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2f7ugu
title: Occurrence Download

description: A dataset containing 38 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Salamandrina terdigitata (Bonnaterre, 1789)",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 38 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111883-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.nkvawu
title: Occurrence Download

description: A dataset containing 40 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Salamandra atra aurorae Trevisan, 1982",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 40 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111884-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.13625102
title: Peru Transport Dataset 1990-2023

description: This dataset contains historical annual data about the transport sector in Peru. It includes transport information, divided by mode on: passenger activity, freight activity, vehicle stock, energy intensity, and load factor for a range of modes. Historical population and GDP are also available. This data has been used to construct three scenarios of future transport demand from 2018-2050.
DOI: 10.5281/zenodo.13625103
title: Peru Transport Dataset 1990-2023

description: This dataset contains historical annual data about the transport sector in Peru. It includes transport information, divided by mode on: passenger activity, freight activity, vehicle stock, energy intensity, and load factor for a range of modes. Historical population and GDP are also available. This data has been used to construct three scenarios of future transport demand from 2018-2050.
DOI: 10.25345/c5057d44k
title: MassIVE MSV000095735 - GCMS EXTRACT Streptomyces sp. PT6 ELICITOR1
title: Streptomyces was isolated from marine sediment Padang Tikar, Batu Ampar District, Kubu Raya Regency, Kalimantan Barat, Indonesia
DOI: 10.15468/dl.bqac4z
title: Occurrence Download

description: A dataset containing 20 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Pelobates fuscus insubricus Cornalia, 1873",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 20 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111885-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ntjsz3
title: Occurrence Download

description: A dataset containing 1240 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Rana italica Dubois, 1987",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 1240 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111886-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7rad65
title: Occurrence Download

description: A dataset containing 653 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Podarcis filfolensis (Bedriaga, 1876)",
 "HasCoordinate is true",
 "Year is greater than or equal to 2011",
 "Year is less than or equal to 2024"
 ]
}

 The dataset includes 653 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111887-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cwbpd7
title: Occurrence Download

description: A dataset containing 108788 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Bidens frondosa L."
 ]
}

 The dataset includes 108788 records from 1255 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111858-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7362cg
title: Occurrence Download

description: A dataset containing 5 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Dendropanax stellatus H.L.Li"
 ]
}

 The dataset includes 5 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0020811-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ahybxd
title: Occurrence Download

description: A dataset containing 655 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ecdeiocoleaceae"
 ]
}

 The dataset includes 655 records from 34 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006291-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.f9tume
title: Occurrence Download

description: A dataset containing 41 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "or" : [
 "BasisOfRecord is Observation",
 "BasisOfRecord is Literature Occurrence",
 "BasisOfRecord is Specimen",
 "BasisOfRecord is Living Specimen",
 "BasisOfRecord is Human Observation",
 "BasisOfRecord is Machine Observation",
 "BasisOfRecord is Material sample"
 ]
 },
 "Year 1899-2017",
 "HasCoordinate is true",
 "TaxonKey is Rhogeessa alleni Thomas, 1892",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 41 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006540-171124123535762/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.10957128
title: Supporting Information. Computational study of dopant free hole transporting materials based on nitrogen heterocyclic π-linkers for perovskite solar cells.
title: Supporting Data

description: Supplementary data for the article: "Computational study of dopant free hole transporting materials based on nitrogen heterocyclic π-linkers for perovskite solar cells." 

This repository comprises various essential components, including Cartesian coordinates, input files, properties files generated by Orca, and a Python script enabling the complete recreation of the results.

The repository contains four main types of files:



Orca Inputs: These are utilized to compute properties of hole transporting materials associated to the power efficiency conversion of perovskite solar cells, such as reorganization energies, chemical reactivity parameters and transfer integrals.

DFTB+ Inputs: These files facilitate the optimization of molecular structures using the tight-binding method DFTB3-3ob-MBD.

Optimized Conformers:  Each file contains a set of conformers (xyz format) obtained through the global optimization procedure conducted with CREST.

Python Script: This script calculates transfer integrals using the DIPRO method.


Additionally, the repository includes r2scan-3c Orca gradient files (which encompass energy, gradient, and Cartesian coordinates in Bohr units), DFTB3-3ob-MBD optimized geometries and properties files generated by Orca during the reorganization energy calculation step.

Requirements

To effectively utilize the contents of this repository, ensure you have the following:



The latest release of Orca, which can be downloaded for free from the official site: https://orcaforum.kofo.mpg.de/

Python, along with the cclib library, available at https://cclib.github.io. Ensure you have Python (version 3.7 or higher) and NumPy (version 1.15 or higher) installed.

The latest releases of CREST and xtb, both accessible from the Grimme Lab GitHub page: https://github.com/grimme-lab

The most recent version of DFTB+, which can be obtained from DFTB+ Official Site: https://dftbplus.org


These requirements are necessary for replicating and utilizing the results and functionalities provided by the repository effectively.

Python script

The python code files extract the data from Orca file output and perform the matrix and vector products to calculate and display the transfer integral.

The python script require three arguments: the momomer A and B and dimer orca output files:

     python Jeff-hole.py A.out B.out dimer.out

Acknowledgments 

Raul Flores acknowledges CONAHCYT for the postdoctoral fellowship (CVU: 365229). The authors gratefully acknowledge the computing time granted by LANCAD and CONAHCYT on the supercomputer Miztli at DGTIC UNAM.
DOI: 10.15468/dl.fchaav
title: Occurrence Download

description: A dataset containing 4 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Protium varians (Little) Byng & Christenh."
 ]
}

 The dataset includes 4 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0020478-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.e7aj6w
title: Occurrence Download

description: A dataset containing 5606 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Hyptis suaveolens (L.) Poit."
 ]
}

 The dataset includes 5606 records from 157 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006541-150615163101818/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.tw7vgn
title: Occurrence Download

description: A dataset containing 61 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Aloe suarezensis H.Perrier"
 ]
}

 The dataset includes 61 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0026263-240216155721649/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rjkbg3
title: Occurrence Download

description: A dataset containing 8853 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Vascular Plants Collection of National Museum of Nature and Science"
 ]
}

 The dataset includes 8853 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0005694-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.32zdic
title: Occurrence Download

description: A dataset containing 7644 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Notechis scutatus (Peters, 1861)"
 ]
}

 The dataset includes 7644 records from 61 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003978-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.4mvdxn
title: Occurrence Download

description: A dataset containing 37 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Tepualia Griseb.",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 37 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006541-151016162008034/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.uz7dmq
title: Occurrence Download

description: A dataset containing 1929 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-84.41983 21.2286,-83.55909 21.51551,-82.58359 21.05645,-81.37856 21.51551,-79.88771 21.32768,-78.22252 20.59739,-78.2799 19.85141,-74.09098 19.67927,-73.51715 20.48262,-77.47654 22.37625,-80.68996 23.69604,-83.67386 23.1796,-85.28057 21.97457,-84.41983 21.2286))",
 "TaxonKey is Bignoniaceae"
 ]
}

 The dataset includes 1929 records from 33 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007099-230918134249559/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ovrwak
title: Occurrence Download

description: A dataset containing 4777 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Bursera simaruba (L.) Sarg."
 ]
}

 The dataset includes 4777 records from 123 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006541-160118175350007/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9a5ygc
title: Occurrence Download

description: A dataset containing 468 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Brazil",
 "TaxonKey is Mauritia flexuosa L.f."
 ]
}

 The dataset includes 468 records from 81 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008983-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.