cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.10736049
title: XAlkeneDB: A database illuminating the electronic ground and excited state quantum chemical features of ethene, propene and butene

description: The dataset associated with this research has been published in  Chem. Sci., 2024,15, 15880-15890. Please cite this journal article when using the data.
description: XAlkeneDB: 01_3Sing_C2H4.db, 02_3Sing_C3H6.db, and 03_3Sing_C4H8.db

The data of 01_3Sing_C2H4.db, 02_3Sing_C3H6.db, and 03_3Sing_C4H8.db, i.e. the XAlkeneDB was generated in three main steps:



Generating alkenes with HC=CH dihedral angles from 0 to 180°

Sampling of displaced geometries along this path, and

Computation of electronic properties.


Equilibrium geometries for ethene (C2H4), propene (C3H6), and butene (C4H8) were determined using DFT at PBE0/def2TZVP level of theory, covering both cis- and trans-isomers for butene. Vibrational analysis ensured these geometries corresponded to energy minima.

To broaden the configurational space, structures with various HC=CH dihedral angles were sampled, including 11 intermediate structures for butene connecting the cis- and trans-isomer, and 5 structures beyond equilibrium for ethene and propene. Subsequently, Wigner sampling augmented the initial 6 (ethene/propene) or 13 (butene) geometries connected on the alkene bond rotation path by 1000 structures each, facilitating sampling of vibrational degrees of freedom.
Ground- and excited-state properties were computed for all 25,000 generated structures (6,000 for ethene/propene and 13,000 for butene) using SA(3)-CASSCF(2,2)/cc-pVDZ level of theory. The dataset encompasses potential energies ('energy'), atomic forces ('forces'), permanent and transition dipole moments ('dipoles'), and non-adiabatic coupling vectors ('nacs') for each structure.

 

2D-PES: 04_3Sing_C2H4_grid.db, 05_3Sing_C3H6_grid.db, and 06_3Sing_C4H8_grid.db

The databases 04_3Sing_C2H4_grid.db, 05_3Sing_C3H6_grid.db, and 06_3Sing_C4H8_grid.db contain quantum chemical reference data collected on a 2D-potential energy surface consisting of 3731 points (41x91 points). This grid was generated based on the most stable equilibrium geometry of ethene, propene, and butene, respectively. We scanned the alkene C=C bond distance between 2.000 and 3.000 Bohr in steps of 0.025 Bohr (41 steps) and varied the HC=CH dihedral angle from 0 to 180° in 2° increments (91 steps). Electronic properties for each geometry were obtained at the SA(3)-CASSCF(2,2)/cc-pVDZ level of theory for the three lowest-lying singlet states.
description: A detailed description about the software and methods used for constructing the database is published here: LINK
DOI: 10.5281/zenodo.10736050
title: XAlkeneDB: A database illuminating the electronic ground and excited state quantum chemical features of ethene, propene and butene

description: The dataset associated with this research has been published in  Chem. Sci., 2024,15, 15880-15890. Please cite this journal article when using the data.
description: XAlkeneDB: 01_3Sing_C2H4.db, 02_3Sing_C3H6.db, and 03_3Sing_C4H8.db

The data of 01_3Sing_C2H4.db, 02_3Sing_C3H6.db, and 03_3Sing_C4H8.db, i.e. the XAlkeneDB was generated in three main steps:



Generating alkenes with HC=CH dihedral angles from 0 to 180°

Sampling of displaced geometries along this path, and

Computation of electronic properties.


Equilibrium geometries for ethene (C2H4), propene (C3H6), and butene (C4H8) were determined using DFT at PBE0/def2TZVP level of theory, covering both cis- and trans-isomers for butene. Vibrational analysis ensured these geometries corresponded to energy minima.

To broaden the configurational space, structures with various HC=CH dihedral angles were sampled, including 11 intermediate structures for butene connecting the cis- and trans-isomer, and 5 structures beyond equilibrium for ethene and propene. Subsequently, Wigner sampling augmented the initial 6 (ethene/propene) or 13 (butene) geometries connected on the alkene bond rotation path by 1000 structures each, facilitating sampling of vibrational degrees of freedom.
Ground- and excited-state properties were computed for all 25,000 generated structures (6,000 for ethene/propene and 13,000 for butene) using SA(3)-CASSCF(2,2)/cc-pVDZ level of theory. The dataset encompasses potential energies ('energy'), atomic forces ('forces'), permanent and transition dipole moments ('dipoles'), and non-adiabatic coupling vectors ('nacs') for each structure.

 

2D-PES: 04_3Sing_C2H4_grid.db, 05_3Sing_C3H6_grid.db, and 06_3Sing_C4H8_grid.db

The databases 04_3Sing_C2H4_grid.db, 05_3Sing_C3H6_grid.db, and 06_3Sing_C4H8_grid.db contain quantum chemical reference data collected on a 2D-potential energy surface consisting of 3731 points (41x91 points). This grid was generated based on the most stable equilibrium geometry of ethene, propene, and butene, respectively. We scanned the alkene C=C bond distance between 2.000 and 3.000 Bohr in steps of 0.025 Bohr (41 steps) and varied the HC=CH dihedral angle from 0 to 180° in 2° increments (91 steps). Electronic properties for each geometry were obtained at the SA(3)-CASSCF(2,2)/cc-pVDZ level of theory for the three lowest-lying singlet states.
description: A detailed description about the software and methods used for constructing the database is published here: LINK
DOI: 10.15468/dl.yffx6d
title: Occurrence Download

description: A dataset containing 13694 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Pholis gunnellus (Linnaeus, 1758)",
 "HasGeospatialIssue is false",
 "HasCoordinate is true"
 ]
}

 The dataset includes 13694 records from 217 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009353-250415084134356/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xa3h4t
title: Occurrence Download

description: A dataset containing 110111085 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is iNaturalist Research-grade Observations"
 ]
}

 The dataset includes 110111085 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009334-250415084134356/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.j9rbdp
title: Occurrence Download

description: A dataset containing 27122 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Pyrgus malvoides (Elwes & Edwards, 1897)"
 ]
}

 The dataset includes 27122 records from 525 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009355-250415084134356/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.b37ubv
title: Occurrence Download

description: A dataset containing 326 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Pseudogynoxys chenopodioides (Kunth) Cabrera",
 "BasisOfRecord is one of (Human Observation, Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 326 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009356-250415084134356/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.yxzg2c
title: Occurrence Download

description: A dataset containing 253 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Azima sarmentosa (Blume) Benth. & Hook.fil."
 ]
}

 The dataset includes 253 records from 24 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009359-250415084134356/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.usrynz
title: Occurrence Download

description: A dataset containing 4072640 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is one of (Brunei Darussalam, Malaysia)",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 4072640 records from 1655 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009308-250415084134356/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.3fx9np
title: Occurrence Download

description: A dataset containing 139489 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Quercus palustris"
 ]
}

 The dataset includes 139489 records from 313 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0082275-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qvfrsk
title: Occurrence Download

description: A dataset containing 14709 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "TaxonKey is Cephalaria Schrad."
 ]
}

 The dataset includes 14709 records from 288 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014452-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.k95yzq
title: Occurrence Download

description: A dataset containing 2978 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Machine Observation, Human Observation, Material sample, Specimen, Living Specimen, Occurrence evidence)",
 "Continent is Asia",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Icacinaceae"
 ]
}

 The dataset includes 2978 records from 69 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014453-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fpdprw
title: Occurrence Download

description: A dataset containing 1213 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "TaxonKey is Cephalipterum A.Gray"
 ]
}

 The dataset includes 1213 records from 30 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014455-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.15335259
title: Rice genome assemblies: Hitomebore, Sasanishiki, and genome-edited lines

description: This dataset includes de novo genome assemblies of four rice (Oryza sativa) lines: two cultivars (Hitomebore and Sasanishiki) and two genome-edited lines with altered OsMADS18 copy number, both derived from Hitomebore. All assemblies were generated using Oxford Nanopore sequencing technology.

Publication: Nomura et al. Fine-tuning quantitative agronomic traits by manipulating gene copy number in rice. doi:
DOI: 10.5281/zenodo.15335260
title: Rice genome assemblies: Hitomebore, Sasanishiki, and genome-edited lines

description: This dataset includes de novo genome assemblies of four rice (Oryza sativa) lines: two cultivars (Hitomebore and Sasanishiki) and two genome-edited lines with altered OsMADS18 copy number, both derived from Hitomebore. All assemblies were generated using Oxford Nanopore sequencing technology.

Publication: Nomura et al. Fine-tuning quantitative agronomic traits by manipulating gene copy number in rice. doi:
DOI: 10.5281/zenodo.14842583
title: The automorphism group of an Ap\'ery-Fermi K3 surface: Computational data

description: AperyFermi.pdf is the paper.AperyFermiCompdata.pdf is an explanation of the data.compdata.zip is the data. This zip file contains two plain text files:AperyFermiCompData.txt and AperyFermiFacesData.txt.
DOI: 10.5281/zenodo.14842582
title: The automorphism group of an Ap\'ery-Fermi K3 surface: Computational data

description: AperyFermiNew.pdf is the paper, revised on 2025/05/04.AperyFermiCompdata.pdf is an explanation of the data.compdata.zip is the data. This zip file contains two plain text files:AperyFermiCompData.txt and AperyFermiFacesData.txt.
DOI: 10.5281/zenodo.15335467
title: The automorphism group of an Ap\'ery-Fermi K3 surface: Computational data

description: AperyFermiNew.pdf is the paper, revised on 2025/05/04.AperyFermiCompdata.pdf is an explanation of the data.compdata.zip is the data. This zip file contains two plain text files:AperyFermiCompData.txt and AperyFermiFacesData.txt.
DOI: 10.5281/zenodo.15335474
title: Experimental Investigation of Innovative Layered Design for Moisture-Resistant Multi-Material Additive Manufacturing

description: Moisture Absorption Analysis

Table  shows the moisture absorption behavior of five different material configurations (A–E) subjected to two environmental conditions—elevated temperature (70°C) and room temperature (23°C)—over a 7-day exposure period. The results indicate significant differences in moisture uptake patterns across configurations and temperatures. Configuration A at 70°C exhibited the highest moisture absorption, reaching 10.00 units by Day 7, while Configuration B showed the lowest at 0.59 units, suggesting a relatively hydrophobic nature or protective structure. In general, all configurations absorbed more moisture at 70°C compared to 23°C, highlighting the temperature's accelerating effect on diffusion and hygroscopic activity. Notably, the absorption trends for each configuration appear linear or quasi-linear over the duration, particularly for configurations with higher uptake.
DOI: 10.5281/zenodo.15335475
title: Experimental Investigation of Innovative Layered Design for Moisture-Resistant Multi-Material Additive Manufacturing

description: Moisture Absorption Analysis

Table  shows the moisture absorption behavior of five different material configurations (A–E) subjected to two environmental conditions—elevated temperature (70°C) and room temperature (23°C)—over a 7-day exposure period. The results indicate significant differences in moisture uptake patterns across configurations and temperatures. Configuration A at 70°C exhibited the highest moisture absorption, reaching 10.00 units by Day 7, while Configuration B showed the lowest at 0.59 units, suggesting a relatively hydrophobic nature or protective structure. In general, all configurations absorbed more moisture at 70°C compared to 23°C, highlighting the temperature's accelerating effect on diffusion and hygroscopic activity. Notably, the absorption trends for each configuration appear linear or quasi-linear over the duration, particularly for configurations with higher uptake.
DOI: 10.5281/zenodo.15335485
title: MODERN APPROACHES TO ASSESSMENT AND IMPROVEMENT OF ENERGY EFFICIENCY IN CONTINUOUS PRODUCTION FACILITIES
DOI: 10.5281/zenodo.15335486
title: MODERN APPROACHES TO ASSESSMENT AND IMPROVEMENT OF ENERGY EFFICIENCY IN CONTINUOUS PRODUCTION FACILITIES
DOI: 10.15468/dl.2fjx8c
title: Occurrence Download

description: A dataset containing 7894 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Machine Observation, Human Observation, Material sample, Specimen, Living Specimen, Occurrence evidence)",
 "Continent is Asia",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Itea L."
 ]
}

 The dataset includes 7894 records from 79 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014456-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rsz4jq
title: Occurrence Download

description: A dataset containing 176 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "TaxonKey is Cephalomappa Baill."
 ]
}

 The dataset includes 176 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014458-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.15335489
title: CONCEPT OF MUTATION AND GENERAL FEATURES OF MUTAGENESIS
DOI: 10.5281/zenodo.15335490
title: CONCEPT OF MUTATION AND GENERAL FEATURES OF MUTAGENESIS
DOI: 10.15468/dl.b5x9nu
title: Occurrence Download

description: A dataset listing the 1 species recorded in GBIF matching the query:
{
 "TaxonKey" : [
 "is Gochnatia decora (Kurz) Cabrera"
 ]
}

 The dataset's 1 records were derived from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014451-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cpdy23
title: Occurrence Download

description: A dataset containing 2860 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Human Observation, Specimen, Machine Observation, Observation)",
 "Country is China",
 "Geometry POLYGON((112.27383 25.28338,124.12773 25.28338,124.12773 37.02384,112.27383 37.02384,112.27383 25.28338))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Mammalia",
 "Year 2000-2025"
 ]
}

 The dataset includes 2860 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014459-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8ts5qu
title: Occurrence Download

description: A dataset containing 74 species occurrences available in GBIF matching the query:
{
 "and" : [
 "CoordinateUncertaintyInMeters 0.0-250.0",
 "Geometry POLYGON((46.52921 54.37538,55.03739 54.37538,55.03739 56.36167,46.52921 56.36167,46.52921 54.37538))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Adonis vernalis L."
 ]
}

 The dataset includes 74 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014461-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.vtgxzb
title: Occurrence Download

description: A dataset containing 9376 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "TaxonKey is Cephalotaxus Siebold & Zucc. ex Endl."
 ]
}

 The dataset includes 9376 records from 294 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014462-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.y6hnrp
title: Occurrence Download

description: A dataset containing 32430 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Pulsatrix perspicillata (Latham, 1790)"
 ]
}

 The dataset includes 32430 records from 170 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014460-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8rr5kc
title: Occurrence Download

description: A dataset containing 562 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Thylacospermum caespitosum (Cambess.) Schischk."
 ]
}

 The dataset includes 562 records from 32 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014463-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6utbwb
title: Occurrence Download

description: A dataset containing 751 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Machine Observation, Human Observation, Material sample, Specimen, Living Specimen, Occurrence evidence)",
 "Continent is Asia",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Ixonanthaceae"
 ]
}

 The dataset includes 751 records from 28 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014464-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jprqpk
title: Occurrence Download

description: A dataset containing 11326 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Machine Observation, Human Observation, Material sample, Specimen, Living Specimen, Occurrence evidence)",
 "Continent is Asia",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Linaceae"
 ]
}

 The dataset includes 11326 records from 186 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014466-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xbacx4
title: Occurrence Download

description: A dataset containing 2069088 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Stellaria L."
 ]
}

 The dataset includes 2069088 records from 4124 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014457-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8yryw6
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "BasisOfRecord is one of (Human Observation, Machine Observation, Occurrence evidence, Observation)",
 "TaxonKey is one of (Bolitoglossa schizodactyla)",
 "Country is one of (Algeria, Angola, Benin, Botswana, British Indian Ocean Territory, Burkina Faso, Burundi, Cabo Verde, Cameroon, Central African Republic, Chad, Comoros, Congo, Congo, Democratic Republic of the, Côte d’Ivoire, Djibouti, Egypt, Equatorial Guinea, Eritrea, Eswatini, Ethiopia, French Southern Territories, Gabon, Gambia, Ghana, Guinea, Guinea-Bissau, Kenya, Lesotho, Liberia, Libya, Madagascar, Malawi, Mali, Mauritania, Mauritius, Mayotte, Morocco, Mozambique, Namibia, Niger, Nigeria, Réunion, Rwanda, Saint Helena, Ascension and Tristan da Cunha, Sao Tome and Principe, Senegal, Seychelles, Sierra Leone, Somalia, South Africa, South Sudan, Sudan, Tanzania, United Republic of, Togo, Tunisia, Uganda, Western Sahara, Zambia, Zimbabwe)"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0081181-250717081556266/datasets/export for details.