cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17028/rd.lboro.24428161
title: Supplementary information files for Energy component analysis for electronically excited states of molecules: why the lowest excited state is not always the HOMO/LUMO transition

description: Supplementary files for article Energy component analysis for electronically excited states of molecules: why the lowest excited state is not always the HOMO/LUMO transitionThe ability to tune excited-state energies is crucial to many areas of molecular design. In many cases, this is done based on the energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). However, this viewpoint is incomplete neglecting the many-body nature of the underlying excited-state wave functions. Within this work, we highlight the importance of two crucial terms, other than orbital energies, that contribute to the excitation energies and show how to quantify them from quantum chemistry computations: a Coulomb attraction and a repulsive exchange interaction. Using this framework, we explain under which circumstances the lowest excited state of a molecule, of either singlet or triplet multiplicity, is not accessed via the HOMO/LUMO transition and show two paradigmatic examples. In the case of the push-pull molecule ACRFLCN, we highlight how the lowest triplet excited state is a locally excited state lying below the HOMO/LUMO charge transfer state due to enhanced Coulomb binding. In the case of the naphthalene molecule, we highlight how the HOMO/LUMO transition (the <sup>1</sup>L<sub>a</sub> state) becomes the second excited singlet state due to its enhanced exchange repulsion term. More generally, we explain why excitation energies do not always behave like orbital energy gaps, providing insight into photophysical processes as well as methodogical challenges in describing them.
DOI: 10.17028/rd.lboro.24428161.v1
title: Supplementary information files for Energy component analysis for electronically excited states of molecules: why the lowest excited state is not always the HOMO/LUMO transition

description: Supplementary files for article Energy component analysis for electronically excited states of molecules: why the lowest excited state is not always the HOMO/LUMO transitionThe ability to tune excited-state energies is crucial to many areas of molecular design. In many cases, this is done based on the energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). However, this viewpoint is incomplete neglecting the many-body nature of the underlying excited-state wave functions. Within this work, we highlight the importance of two crucial terms, other than orbital energies, that contribute to the excitation energies and show how to quantify them from quantum chemistry computations: a Coulomb attraction and a repulsive exchange interaction. Using this framework, we explain under which circumstances the lowest excited state of a molecule, of either singlet or triplet multiplicity, is not accessed via the HOMO/LUMO transition and show two paradigmatic examples. In the case of the push-pull molecule ACRFLCN, we highlight how the lowest triplet excited state is a locally excited state lying below the HOMO/LUMO charge transfer state due to enhanced Coulomb binding. In the case of the naphthalene molecule, we highlight how the HOMO/LUMO transition (the <sup>1</sup>L<sub>a</sub> state) becomes the second excited singlet state due to its enhanced exchange repulsion term. More generally, we explain why excitation energies do not always behave like orbital energy gaps, providing insight into photophysical processes as well as methodogical challenges in describing them.
DOI: 10.5281/zenodo.10037294
title: Dataset and code for "Magnitude and determinants of excess total, age- and sex-specific all-cause mortality in 24 countries worldwide during 2020 and 2021: results on the impact of the COVID-19 pandemic from the C-MOR project"

description: Data and statistical codes used for the results presented in the paper "Magnitude and determinants of excess total, age- and sex-specific all-cause mortality in 24 countries worldwide during 2020 and 2021: results on the impact of the COVID-19 pandemic from the C-MOR project"
DOI: 10.5281/zenodo.8414192
title: Dataset and code for "Magnitude and determinants of excess total, age- and sex-specific all-cause mortality in 24 countries worldwide during 2020 and 2021: results on the impact of the COVID-19 pandemic from the C-MOR project"

description: Data and statistical codes used for the results presented in the paper "Magnitude and determinants of excess total, age- and sex-specific all-cause mortality in 24 countries worldwide during 2020 and 2021: results on the impact of the COVID-19 pandemic from the C-MOR project"
DOI: 10.5281/zenodo.8414193
title: Dataset and code for "Magnitude and determinants of excess total, age- and sex-specific all-cause mortality in 24 countries worldwide during 2020 and 2021: results on the impact of the COVID-19 pandemic from the C-MOR project"

description: Data and statistical codes used for the results presented in the paper "Magnitude and determinants of excess total, age- and sex-specific all-cause mortality in 24 countries worldwide during 2020 and 2021: results on the impact of the COVID-19 pandemic from the C-MOR project"
DOI: 10.5281/zenodo.7930011
title: Supplemental Files to "Mining biodiversity databases establishes a global baseline of cosmopolitan Insecta mOTUs: a case study on Platygastroidea (Hymenoptera) with consequences for biological control programs"

description: These are supplemental files to the manuscript, "Mining biodiversity databases establishes a global baseline of cosmopolitan Insecta mOTUs: a case study on Platygastroidea (Hymenoptera) with consequences for biological control programs". Supplements contain excel spreadsheets, DNA alignments, Newick tree files, FigTree files, and csv files.
DOI: 10.5281/zenodo.7930274
title: Mining biodiversity databases establishes a global baseline of cosmopolitan Insecta mOTUs: a case study on Platygastroidea (Hymenoptera) with consequences for biological control programs

description: These are DWC text files, fasta files, excel files, and Newick tree files associated with scoring the Platygastroidea BOLD intercontinental and island BIN dataset. They are referenced in the paper, "Mining biodiversity databases establishes a global baseline of cosmopolitan Insecta mOTUs: a case study on Platygastroidea (Hymenoptera) with consequences for biological control programs".
DOI: 10.5281/zenodo.7930406
title: BOLD Insecta and Araneae data files for "Mining biodiversity databases establishes a global baseline of cosmopolitan Insecta mOTUs: a case study on Platygastroidea (Hymenoptera) with consequences for biological control programs"

description: These are the BOLD Insecta and Araneae DWC files for use with the automated scripting procedure from "Mining biodiversity databases establishes a global baseline of cosmopolitan Insecta mOTUs: a case study on Platygastroidea (Hymenoptera) with consequences for biological control programs".
DOI: 10.5281/zenodo.7930407
title: BOLD Insecta and Araneae data files for "Mining biodiversity databases establishes a global baseline of cosmopolitan Insecta mOTUs: a case study on Platygastroidea (Hymenoptera) with consequences for biological control programs"

description: These are the BOLD Insecta and Araneae DWC files for use with the automated scripting procedure from "Mining biodiversity databases establishes a global baseline of cosmopolitan Insecta mOTUs: a case study on Platygastroidea (Hymenoptera) with consequences for biological control programs".
DOI: 10.5281/zenodo.10037026
title: Syntheseonderzoek: De (pre)historische ijzerproductie in de Antwerpse Kempen

description: Het syntheseonderzoek levert een (her)evaluatie op van, en een onderzoek naar de ijzerproductie in Vlaanderen door middel van een studie van de Antwerpse Kempen vanaf de metaaltijden tot en met de vroege middeleeuwen. Het voornaamste doel betreft het aantonen van de waarde van productieafval en metallurgische resten in de studie van de (pre)historische samenlevingen in onze gebieden, en vervolgens een leidraad aan te bieden voor een primaire determinatie van metaalslakken en andere metallurgische resten.
DOI: 10.5281/zenodo.10037025
title: Syntheseonderzoek: De (pre)historische ijzerproductie in de Antwerpse Kempen

description: Het syntheseonderzoek levert een (her)evaluatie op van, en een onderzoek naar de ijzerproductie in Vlaanderen door middel van een studie van de Antwerpse Kempen vanaf de metaaltijden tot en met de vroege middeleeuwen. Het voornaamste doel betreft het aantonen van de waarde van productieafval en metallurgische resten in de studie van de (pre)historische samenlevingen in onze gebieden, en vervolgens een leidraad aan te bieden voor een primaire determinatie van metaalslakken en andere metallurgische resten.
DOI: 10.5281/zenodo.10037247
title: Dataset SeBluCo study: SARS-CoV-2-antibodies among German blood donors 2020 – 2022, a repetitive cross-sectional study

description: The dataset is the result of a repetitive cross-sectional study in 28 regions in Germany on SARS-CoV-2 antibodies in residual samples of blood donors from April 2020 to April 2021, September 2021 and April/May 2022. These data were used to aide in monitoring the pandemic in Germany. Data were completely anonymised at the site of sample collection. Serological test results are accompanied by demographic data including sex, age and area of residence (assigned a level two Nomenclature des Unités Territoriales Statistiques (NUTS2)). 
The file contains data (sheet "data") as well as the description of variable content and coding (sheet "variables").
DOI: 10.5281/zenodo.10037246
title: Dataset SeBluCo study: SARS-CoV-2-antibodies among German blood donors 2020 – 2022, a repetitive cross-sectional study

description: The dataset is the result of a repetitive cross-sectional study in 28 regions in Germany on SARS-CoV-2 antibodies in residual samples of blood donors from April 2020 to April 2021, September 2021 and April/May 2022. These data were used to aide in monitoring the pandemic in Germany. Data were completely anonymised at the site of sample collection. Serological test results are accompanied by demographic data including sex, age and area of residence (assigned a level two Nomenclature des Unités Territoriales Statistiques (NUTS2)). 
The file contains data (sheet "data") as well as the description of variable content and coding (sheet "variables").
DOI: 10.5517/ccdc.csd.cc2dq94l
title: CCDC 2225959: Experimental Crystal Structure Determination

description: Related Article: Benwei Wang, Dameng Sun, Sihan Wang, Min Chen, Hongming Liu, Yanling Zhou, Hailan Chen, Zhen Ma|2023|J.Biol.Inorg.Chem.(JBIC)|28|627|doi:10.1007/s00775-023-02011-3
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.cc2dq95m
title: CCDC 2225960: Experimental Crystal Structure Determination

description: Related Article: Benwei Wang, Dameng Sun, Sihan Wang, Min Chen, Hongming Liu, Yanling Zhou, Hailan Chen, Zhen Ma|2023|J.Biol.Inorg.Chem.(JBIC)|28|627|doi:10.1007/s00775-023-02011-3
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.cc2dq96n
title: CCDC 2225961: Experimental Crystal Structure Determination

description: Related Article: Benwei Wang, Dameng Sun, Sihan Wang, Min Chen, Hongming Liu, Yanling Zhou, Hailan Chen, Zhen Ma|2023|J.Biol.Inorg.Chem.(JBIC)|28|627|doi:10.1007/s00775-023-02011-3
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.cc2dq97p
title: CCDC 2225962: Experimental Crystal Structure Determination

description: Related Article: Benwei Wang, Dameng Sun, Sihan Wang, Min Chen, Hongming Liu, Yanling Zhou, Hailan Chen, Zhen Ma|2023|J.Biol.Inorg.Chem.(JBIC)|28|627|doi:10.1007/s00775-023-02011-3
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.cc2dq98q
title: CCDC 2225963: Experimental Crystal Structure Determination

description: Related Article: Benwei Wang, Dameng Sun, Sihan Wang, Min Chen, Hongming Liu, Yanling Zhou, Hailan Chen, Zhen Ma|2023|J.Biol.Inorg.Chem.(JBIC)|28|627|doi:10.1007/s00775-023-02011-3
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: 10.3886/e176801
title: Data and Code for: The Effects of Import Competition on Unionization

description: We study direct and indirect effects of Chinese import competition on union membership in the United States, 1990-2014. Import competition in manufacturing induced a modest decline in unionization within manufacturing industries. The magnitude is small because unionized manufacturers competed in higher-quality product segments. Manufacturers in Right-to-Work states experienced more direct competition with low-quality Chinese imports. Outside manufacturing, however, import competition causes an important increase in union membership as less-educated women shift away from retail and towards jobs in healthcare and education where unions are stronger. We calculate that Chinese imports prevented 26% of the union density decline that would have otherwise occurred.<br><br>This archive includes all data and code needed to reproduce the figures and tables in the main text and appendicies.
DOI: 10.3886/e176801v1
title: Data and Code for: The Effects of Import Competition on Unionization

description: We study direct and indirect effects of Chinese import competition on union membership in the United States, 1990-2014. Import competition in manufacturing induced a modest decline in unionization within manufacturing industries. The magnitude is small because unionized manufacturers competed in higher-quality product segments. Manufacturers in Right-to-Work states experienced more direct competition with low-quality Chinese imports. Outside manufacturing, however, import competition causes an important increase in union membership as less-educated women shift away from retail and towards jobs in healthcare and education where unions are stronger. We calculate that Chinese imports prevented 26% of the union density decline that would have otherwise occurred.<br><br>This archive includes all data and code needed to reproduce the figures and tables in the main text and appendicies.
DOI: 10.5281/zenodo.10037382
title: FS_VisualAssess_Data

description: This dataset includes survey responses regarding the reliability of visual assessments when utilizing the frontal sinus for positive identification purposes related to the grant project listed below. The associated ReadMe file describes the samples and data collection procedures for the archived data, while the supporting document provides the actual disseminated survey (FS_VisualAssess_Survey.pdf).
description: Grant Funding: National Institute of Justice (NIJ) Award # 2020-75-CX-0013; awarded to PI Lauren N Butaric.
DOI: 10.5281/zenodo.10037381
title: FS_VisualAssess_Data

description: This dataset includes survey responses regarding the reliability of visual assessments when utilizing the frontal sinus for positive identification purposes related to the grant project listed below. The associated ReadMe file describes the samples and data collection procedures for the archived data, while the supporting document provides the actual disseminated survey (FS_VisualAssess_Survey.pdf).
description: Grant Funding: National Institute of Justice (NIJ) Award # 2020-75-CX-0013; awarded to PI Lauren N Butaric.
DOI: 10.5281/zenodo.10037303
title: FS_TD_Outline Data

description: This dataset contains outline data related to the Total Difference method developed by Cox et al. (2009), collected for the associated grant project listed below.  The associated ReadME file describes the samples and data collection procedures for the attached dataset.
description: Grant Funding: National Institute of Justice (NIJ) Award # 2020-75-CX-0013; awarded to PI Lauren N Butaric.
DOI: 10.5281/zenodo.10037304
title: FS_TD_Outline Data

description: This dataset contains outline data related to the Total Difference method developed by Cox et al. (2009), collected for the associated grant project listed below.  The associated ReadME file describes the samples and data collection procedures for the attached dataset.
description: Grant Funding: National Institute of Justice (NIJ) Award # 2020-75-CX-0013; awarded to PI Lauren N Butaric.
DOI: 10.6084/m9.figshare.24428266
title: Date_Barija_2018_2.xlsx

description: This study collected samples from Zhanjiang Bay before and two weeks after Typhoon "Barija." We used stable carbon and nitrogen isotopes of POM and the spectral characteristics of DOM, combined with nutrients, Chl a and DO, to reveal the decomposition characteristics of OM caused by a typhoon in Zhanjiang Bay in the northwestern SCS.
DOI: 10.6084/m9.figshare.24428266.v1
title: Date_Barija_2018_2.xlsx

description: This study collected samples from Zhanjiang Bay before and two weeks after Typhoon "Barija." We used stable carbon and nitrogen isotopes of POM and the spectral characteristics of DOM, combined with nutrients, Chl a and DO, to reveal the decomposition characteristics of OM caused by a typhoon in Zhanjiang Bay in the northwestern SCS.
DOI: 10.6084/m9.figshare.24268762.v2
title: <b>Dataset comparing the effectiveness of perineal cold pack application over oral 1000mg paracetamol intake in perineal pain relief among postnatal women after spontaneous vaginal delivery in Dodoma region.</b>

description: Vaginal delivery is the common and safest standard model of childbirth worldwide<b>. </b>However, it is associated with perineal trauma, which limits the woman’s mobility, quality of life, and ability to care for her baby comfortably. The study aimed to test the effectiveness of perineal cold pack application on postpartum perineal pain and timely breastfeeding initiation among post-delivery mothers after Spontaneous Vaginal Delivery (SVD). This randomized control clinical trial recruited 228 post-partum mothers (114 participants in the intervention group and 114 in the control group). The participants were randomly allocated to either an intervention or control group. The intervention group received the cold pack, while the control group received the Paracetamol 500mg. Data were collected using a standardized questionnaire and then analyzed using Stata™ software (StataCorp LLC, College Station, TX, US) version 14. The estimate of the effect of the intervention was measured using an analysis of variance. Omega square test was used to establish the effect size.A cold pack reduces perineal pain intensity following soft tissue injury after spontaneous vaginal delivery. It is practical and can be promoted to be employed in our health facility because it is cheap and available, also feeling the gap of stock and out-of-pocket to the women.
DOI: 10.2905/53473144-b88c-44bc-b4a3-4583ed1f547e
title: GHS-UCDB R2019A - GHS Urban Centre Database 2015, multitemporal and multidimensional attributes

description: The Global Human Settlement Layer (GHSL) produces new global spatial information, evidence-based analytics, and knowledge describing the human presence in the planet. The Joint Research Centre (JRC) and the Directorate General for Regional Development (DG REGIO) of the European Commission support the GHSL activities. The GHSL contributes to the international partnership “GEO Human Planet Initiative”. The GHSL methods rely on automatic spatial data mining technologies allowing the extraction of analytics and knowledge from large amount of heterogeneous data including global, fine-scale satellite-image data streams, census data, and crowd sources or volunteering geographic information sources. Spatial data reporting objectively and systematically about the presence of population and built-up infrastructures are necessary for any evidence-based modelling or assessing of i) human and physical exposure to threats as environmental contamination and degradation, natural disasters and conflicts, ii) impact of human activities on ecosystems, and iii) access to resources. The GHS Urban Centre Database (GHS- UCDB) describes spatial entities called “urban centres” accordingly to a set of multi-temporal thematic attributes gathered from the GHSL sources integrated with other sources available in the open scientific domain. The Urban Centres are defined by specific cut-off values on resident population and built-up surface share in a 1x1 km global uniform grid. The input data it is generated by the GHSL, and the operating parameters are set in the frame of the “degree of urbanization” (DEGURBA) methodology. The DEGURBA is a methodology for delineation of urban and rural areas made for international statistical comparison purposes that is developed by the European Commission, the Organization for Economic Co-operation and Development (OECD), the Food and Agriculture Organization of the United Nations (FAO), UN-Habitat and the World Bank. The reference GHSL input data used to delineate the Urban Centres are included in the Community pre-Release of GHS Data Package (GHS CR2018) in support to the GEO Human Planet Initiative. The parameter set used to delineate the Urban Centres from the input data are included in the GHSL settlement classification model SMODv9s10E 2018. The reference epoch for the spatial delineation of the Urban Centres is 2015. The attributes of the GHS-UCDB have different time depth for a maximum of 40 years, depending on availability of the input sources.