cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.17087511
title: Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding Catalysis

description: Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding CatalysisLary Massold (1), James O'Brien (2), Kevin Fengler (1), Alica Keuper (1), Raquel Hidalgo (1), Cristina Trujillo (2), and Olga García Mancheño (1)(1) Organic Chemistry Institute, University of Münster, Corrensstraße 36, 48149 Münster, GermanyEmail: olga.garcia@uni-muenster.de(2) Department of Chemistry, University of Manchester, Oxford Road, Manchester, M139PL, U.K.Email: cristina.trujillodelvalle@manchester.ac.uk

Here contains the supporting information for the "Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding Catalysis" paper.

The supporting information contains the coordinates and data for each relevant geometry optimisation, transition state, and analytical technique conducted during this study.

The supporting information contains the following:

Table S1 - Coordinates and output files for each relevant geometry optimisation, transition state, and intrinsic reaction coordinate calculation for the uncatalysed reactionTable S2 - Coordinates and output files for each relevant geometry optimisation for the isolated conformers of catalyst 1aTable S3 - Coordinates and output files for each relevant geometry optimisation for the isolated conformers of catalyst 1bTable S4 - Coordinates and output files for each relevant geometry optimisation for the isolated conformers of catalyst 1cTable S5 - Coordinates for each relevant geometry optimisation for the dihedral angle scans of catalyst 1aTable S6 - Coordinates for each relevant geometry optimisation for the dihedral angle scans of catalyst 1bTable S7 - Coordinates for each relevant geometry optimisation for the dihedral angle scans of catalyst 1cTable S8 - Coordinates and output files for each relevant geometry optimisation for the complexes 1a-Cl-anionTable S9 - Coordinates and output files for each relevant geometry optimisation for the complexes 1b-Cl-anionTable S10 - Coordinates and output files for each relevant geometry optimisation for the complexes 1c-Cl-anionTable S11 - Data from NBO, QTAIM, and NCI analyses for complex 1c-Cl-anionTable S12 - Coordinates and output files for each relevant geometry optimisation for the complexes 1c-salt-complex
DOI: 10.5517/ccdc.csd.cc2kfcq3
title: CCDC 2366345: Experimental Crystal Structure Determination

description: Related Article: James S. Poole, Jeanette A. Krause|2026|J.Mol.Struct.|1349|143592|doi:10.1016/j.molstruc.2025.143592
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2l4cmr
title: CCDC 2387484: Experimental Crystal Structure Determination

description: Related Article: Fulong Ma, Rongyuan Zhang, Bingzhe Wang, Zongwen Liang, Siwei Zhang, Jinhui Jiang, Haozhe Tan, Guichuan Xing, Ryan T. K. Kwok, Jacky W. Y. Lam, Zheng Zhao, Ben Zhong Tang|2025|J.Am.Chem.Soc.|147|29815|doi:10.1021/jacs.5c05981
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2l4cns
title: CCDC 2387485: Experimental Crystal Structure Determination

description: Related Article: Fulong Ma, Rongyuan Zhang, Bingzhe Wang, Zongwen Liang, Siwei Zhang, Jinhui Jiang, Haozhe Tan, Guichuan Xing, Ryan T. K. Kwok, Jacky W. Y. Lam, Zheng Zhao, Ben Zhong Tang|2025|J.Am.Chem.Soc.|147|29815|doi:10.1021/jacs.5c05981
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mzgps
title: CCDC 2442356: Experimental Crystal Structure Determination

description: Related Article: Chi Zhang, Zhongyan Han, Zhiheng Zhao, Yaqin Zhou, Lijun Gu|2025|Org.Lett.|27|9121|doi:10.1021/acs.orglett.5c02295
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2n6s2r
title: CCDC 2449374: Experimental Crystal Structure Determination

description: Related Article: Zufan Chen, Yusheng Wang, Xinyi Song, Jun Zhang, Yue Zhang, Shusheng Chen, Yuehao Cai, Jiekai Li, Mark R.J. Elsegood, Xing Feng, Junbing He|2026|Dyes Pigm.|244|113111|doi:10.1016/j.dyepig.2025.113111
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2n6s3s
title: CCDC 2449375: Experimental Crystal Structure Determination

description: Related Article: Zufan Chen, Yusheng Wang, Xinyi Song, Jun Zhang, Yue Zhang, Shusheng Chen, Yuehao Cai, Jiekai Li, Mark R.J. Elsegood, Xing Feng, Junbing He|2026|Dyes Pigm.|244|113111|doi:10.1016/j.dyepig.2025.113111
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.uce9jq
title: Occurrence Download

description: A dataset containing 38994 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Colombia",
 "IucnRedListCategory is one of (EN, CR)",
 "OccurrenceStatus is Present",
 "PublishingOrg is one of (e2e717bf-551a-4917-bdc9-4fa0f342c530, d42b7e5d-a3e5-4fc2-8b3d-105336d70898, 2a7e3080-28a9-11dd-97cd-b8a03c50a862, d5ef14a1-5177-4547-9ce2-46d84a4214eb, eac88d99-9f6c-4031-8fc4-8088f0e0dfe7, dc282b9d-8f3b-4197-b174-ba5272721a6f, 9d77fdeb-100f-4b29-98ad-4effdd824457, dbc07e15-c05b-4781-9ec3-59d331a9a4d8, cccff716-2694-4209-9f9e-2f7a484465a0)",
 "TaxonKey is one of (Mammalia, Squamata, Testudines, Crocodylia, Amphibia, Aves, Arthropoda)"
 ]
}

 The dataset includes 38994 records from 138 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046433-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mz3pt9
title: Occurrence Download

description: A dataset containing 62 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is Congo, Democratic Republic of the",
 "HasCoordinate is true"
 ]
}

 The dataset includes 62 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046434-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17087989
title: Raw data for figures in Nonlinear thermal and thermoelectric transport from quantum geometry
DOI: 10.5281/zenodo.17087990
title: Raw data for figures in Nonlinear thermal and thermoelectric transport from quantum geometry
DOI: 10.15468/dl.dav76p
title: Occurrence Download

description: A dataset containing 6 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Nothobranchius rachovii)",
 "BasisOfRecord is one of (Specimen, Literature Occurrence, Human Observation, Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1991",
 "Year is less than or equal to 2025"
 ]
}

 The dataset includes 6 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046435-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25824/redu/koqwch
title: Banco de dados utilizados para marcadores do microambiente tumoral câncer de ovário

description: Banco de dados utilizados para avaliação de marcadores do microambiente tumoral em carcinomas de ovario
DOI: 10.15468/dl.fepm4e
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is Egypt",
 "HasCoordinate is true"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046436-250827131500795/datasets/export for details.
DOI: 10.15468/dl.p3knz6
title: Occurrence Download

description: A dataset containing 123 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is El Salvador",
 "HasCoordinate is true"
 ]
}

 The dataset includes 123 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046437-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.7910/dvn/oeyn3z
title: Spatial Data from the 2011 India Census

description: The Spatial Data from the 2011 India Census contains gridded estimates of India population at a resolution of 1 kilometer along with two spatial renderings of urban areas, one based on the official tabulations of population and settlement type (statutory town, outgrowth, census town), and the second, remotely-sensed measures of built-up land derived from the Global Human Settlement Layer. This data set includes a constructed hybrid representation of the urban settlement continuum by cross-classifying the census and remotely-sensed data.
description: To provide high-resolution population and urban classification data for India for 2011.
DOI: 10.15468/dl.6n4qch
title: Occurrence Download

description: A dataset containing 7 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is Micronesia (Federated States of)",
 "HasCoordinate is true"
 ]
}

 The dataset includes 7 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046438-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zyfvsn
title: Occurrence Download

description: A dataset listing the 6 species recorded in GBIF matching the query:
{
 "and" : [
 "Country is Mexico",
 "TaxonKey is Podocarpus matudae"
 ]
}

 The dataset's 6 records were derived from 80 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046421-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.u6spb3
title: Occurrence Download

description: A dataset containing 9621 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is Snow Entomological Museum Collection",
 "OccurrenceStatus is Present",
 "TaxonKey is Elmidae"
 ]
}

 The dataset includes 9621 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046439-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25345/c57m04c9t
title: MassIVE MSV000099103 - Jordan Plants - AB - Crude and Extracts
title: Jordan Plants - AB - Crude and Extracts - Ethyl Acetate
DOI: 10.15468/dl.2bt7xs
title: Occurrence Download

description: A dataset containing 80 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is Gabon",
 "HasCoordinate is true"
 ]
}

 The dataset includes 80 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046441-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fm6rq4
title: Occurrence Download

description: A dataset containing 2 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is Fiji",
 "HasCoordinate is true"
 ]
}

 The dataset includes 2 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046440-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.7910/dvn/kcqaua
title: India Village-Level Geospatial Socio-Economic Data Set: 1991, 2001

description: The India Village-Level Geospatial Socio-Economic Data Set: 1991, 2001 is a compilation of the finest level of administrative boundaries in India (village/town-level) and over 200 socio-economic variables collected during the Indian Census in 1991 and 2001. This data set was developed by digitizing village/town level boundaries from the official analog maps published by the Survey of India for 2001. This data set also utilized tabular data for 1991 and 2001 from the Primary Census Abstract (PCA) and Village Directory (VD) data series of the Indian census. The data are in UTM 44N projection and are distributed primarily as shapefiles. Separate files are provided for each of the 28 states (number of states during 1991 and 2001 census) and combined Union Territories for 1991 and 2001.
description: To provide data that can be used in independent spatial statistical analyses, construction of development-related indices, or in combination with remote sensing data in order to identify spatio-temporal patterns and/or changes in different demographic categories, such as male, female, urban, rural, level of education, etc.
DOI: 10.15468/dl.m2nfbd
title: Occurrence Download

description: A dataset containing 1553 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Labeo mesops)",
 "BasisOfRecord is one of (Specimen, Literature Occurrence, Human Observation, Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1991",
 "Year is less than or equal to 2025"
 ]
}

 The dataset includes 1553 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046442-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.dh2yth
title: Occurrence Download

description: A dataset containing 26 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is Honduras",
 "HasCoordinate is true"
 ]
}

 The dataset includes 26 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046443-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17088107
title: Static Magnetic Fields Attenuate Sloshing and Stabilize Tank Center of Gravity CGy Dataset

description: This dataset contains load-cell–based (CG_y) measurements for a rectangular sloshing tank (600 mm × 60 mm × 300 mm, water depth 2 cm) under near-resonant horizontal excitation (191 Hz sampling, 35 s runs). Three magnetic configurations were tested: NoMagnet (baseline, n=3), Magnet N–N (n=3), and Magnet N–S (n=3).

The repository includes:- Raw and processed CSV files- Figures used in the paper- Jupyter Notebook analysis scripts

All metrics reported in the paper (RMS, peak-to-peak displacement, and FFT amplitude at the dominant frequency ≈0.55 Hz) can be fully reproduced with the provided notebook.
DOI: 10.7910/dvn/tki6gy
title: India Annual Winter Cropped Area, 2001-2016

description: The India Annual Winter Cropped Area, 2001 - 2016 consists of annual winter cropped areas for most of India (except the Northeastern states) from 2000-2001 to 2015-2016. This data set utilizes the NASA Moderate Resolution Imaging Spectroradiometer (MODIS) Enhanced Vegetation Index (EVI; spatial resolution: 250m) for the winter growing season (October-March). The methodology uses an automated algorithm identifying the EVI peak in each pixel for each year and linearly scales the EVI value between 0% and 100% cropped area within that particular pixel. Maps were then resampled to 1 km and were validated using high-resolution QuickBird, RapidEye, SkySat, and WorldView-2 images spanning 2008 to 2016 across 11 different agricultural regions of India. The spatial resolution of the data set is 1 km, resampled from 250m. The data are distributed as GeoTIFF and NetCDF files and are in WGS 84 projection.
description: To provide data that can be used in land cover and land use change (LCLUC) studies, agricultural applications, and to assist with policy-making in regards to sustainable agricultural intensification.
DOI: 10.15468/dl.x2b7ac
title: Occurrence Download

description: A dataset containing 115074 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Royal Ontario Museum - Ichthyology"
 ]
}

 The dataset includes 115074 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046432-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fdexkp
title: Occurrence Download

description: A dataset containing 25 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is Liberia",
 "HasCoordinate is true"
 ]
}

 The dataset includes 25 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046444-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cbq9gm
title: Occurrence Download

description: A dataset containing 4 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is Myanmar",
 "HasCoordinate is true"
 ]
}

 The dataset includes 4 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046445-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6xmqxs
title: Occurrence Download

description: A dataset containing 45 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is Philippines",
 "HasCoordinate is true"
 ]
}

 The dataset includes 45 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046446-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34740/kaggle/dsv/13011341
title: Peer-to-Peer Boliviano (BOB) Exchange Data
DOI: 10.15468/dl.s24twv
title: Occurrence Download

description: A dataset containing 9 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Yuriria amatlana)",
 "BasisOfRecord is one of (Specimen, Literature Occurrence, Human Observation, Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1991",
 "Year is less than or equal to 2025"
 ]
}

 The dataset includes 9 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046447-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qe69nj
title: Occurrence Download

description: A dataset containing 5 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is Timor-Leste",
 "HasCoordinate is true"
 ]
}

 The dataset includes 5 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046448-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fpxsxe
title: Occurrence Download

description: A dataset containing 5252 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-455.56674 18.77385,-455.55997 17.9724,-454.44923 17.93402,-454.46277 18.20267,-454.68176 18.41037,-454.75852 18.58421,-454.96848 18.58647,-455.14006 18.75353,-455.56674 18.77385))",
 "OccurrenceStatus is Present",
 "TaxonKey is Chiroptera"
 ]
}

 The dataset includes 5252 records from 40 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046449-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.vjcahr
title: Occurrence Download

description: A dataset containing 9 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sida acuta",
 "Country is Viet Nam",
 "HasCoordinate is true"
 ]
}

 The dataset includes 9 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046450-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.7910/dvn/ki4wvn
title: Indicators of Coastal Water Quality: Change in Chlorophyll-a Concentration 1998-2007

description: The Change in Chlorophyll-a Concentrations 1998-2007 component of the Indicators of Coastal Water Quality Collection represents a tabular time series of the chlorophyll-a concentrations for each grid cell, derived from the "Indicators of Coastal Water Quality:: Annual Chlorophyll-a Concentration 1998-2007" data set. Chlorophyll-a concentrations are derived from NASA's Sea-viewing Wide Field-of-view Sensor (SeaWiFS). The grid cells are organized by country, and the percentage of change from 1998-2007 is calculated for each cell. Each time series was assessed with a linear regression, and cells with statistically significant trends in chlorophyll-a concentrations are identified. The rows of the table are linked to a sequence grid from the "Indicators of Coastal Water Quality:: Ancillary Data" collection to facilitate the mapping of the trend values for selected countries and areas of interest. The data are processed and compiled by the Columbia University Center for International Earth Science Information Network (CIESIN).
description: To provide tabular data on the trends of chlorophyll-a concentration on a pixel by pixel basis for identifying areas with improving, declining, and stable coastal water quality that can provide guidance for decision making in the context of coastal management.