cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2p4hmz
title: CCDC 2476981: Experimental Crystal Structure Determination

description: Related Article: Shengyi Su, Haomiao Xie, Bang Hou, Xianhui Tang, Kent O. Kirlikovali, Zi-Ming Ye, Nathan C. Gianneschi, Omar K. Farha|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c13078
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.cc2p4hn0
title: CCDC 2476982: Experimental Crystal Structure Determination

description: Related Article: Shengyi Su, Haomiao Xie, Bang Hou, Xianhui Tang, Kent O. Kirlikovali, Zi-Ming Ye, Nathan C. Gianneschi, Omar K. Farha|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c13078
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.cc2p4hp1
title: CCDC 2476983: Experimental Crystal Structure Determination

description: Related Article: Shengyi Su, Haomiao Xie, Bang Hou, Xianhui Tang, Kent O. Kirlikovali, Zi-Ming Ye, Nathan C. Gianneschi, Omar K. Farha|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c13078
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: 10.5281/zenodo.17447454
title: ME'MORLIK VA TASVIRIY SAN'ATNING KESISHUVI: TOSHKENT SHAHRIDA MUSTAQILLIKDAN KEYIN QURILGAN INSHOOTLARDA MONUMENTAL SAN'ATNING AKS ETTIRILISHI
DOI: 10.5281/zenodo.17447453
title: ME'MORLIK VA TASVIRIY SAN'ATNING KESISHUVI: TOSHKENT SHAHRIDA MUSTAQILLIKDAN KEYIN QURILGAN INSHOOTLARDA MONUMENTAL SAN'ATNING AKS ETTIRILISHI
DOI: 10.5517/ccdc.csd.cc2p62hh
title: CCDC 2478496: Experimental Crystal Structure Determination

description: Related Article: Jun-Si Zhou, Luan-Ying Ji, Shu-Yi Liu, Ya-Si Fang, Yi-Fan Guo, Zhong-Xia Wang, Yan Qin, Xiao-Gang Chen|2025|Inorg.Chem.|||doi:10.1021/acs.inorgchem.5c03681
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: 10.5281/zenodo.17447333
title: Simulated reliability dataset for cold drink mixing machine model

description: This dataset contains simulated reliability and maintenance parameters for a 8-state semi markov model developed for a cold drink mixing machine. It includes failure rates, repair rates, transition probabilities, Mean Time to System Failure (MTSF), steady-state availability, and profit calculations under varying failure conditions.The data were generated to analyze system performance and validate the proposed reliability framework.
DOI: 10.5281/zenodo.17447334
title: Simulated reliability dataset for cold drink mixing machine model

description: This dataset contains simulated reliability and maintenance parameters for a 8-state semi markov model developed for a cold drink mixing machine. It includes failure rates, repair rates, transition probabilities, Mean Time to System Failure (MTSF), steady-state availability, and profit calculations under varying failure conditions.The data were generated to analyze system performance and validate the proposed reliability framework.
DOI: 10.15468/dl.wag4b9
title: Occurrence Download

description: A dataset containing 34 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "OccurrenceStatus is Present",
 "TaxonKey is Salix elbursensis"
 ]
}

 The dataset includes 34 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000833-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17447468
title: "NISAB AL-SIBYAN" - THE FIRST EXAMPLE OF A BILINGUAL LEXICON IN POETIC FORM
DOI: 10.5281/zenodo.17447469
title: "NISAB AL-SIBYAN" - THE FIRST EXAMPLE OF A BILINGUAL LEXICON IN POETIC FORM
DOI: 10.5517/ccdc.csd.cc2p8m1n
title: CCDC 2480931: Experimental Crystal Structure Determination

description: Related Article: Zongjiang Yu, Shingo Sugimoto, Yoko Sakata, Shigehisa Akine|2025|Org.Lett.|||doi:10.1021/acs.orglett.5c03532
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.cc2p8m2p
title: CCDC 2480932: Experimental Crystal Structure Determination

description: Related Article: Zongjiang Yu, Shingo Sugimoto, Yoko Sakata, Shigehisa Akine|2025|Org.Lett.|||doi:10.1021/acs.orglett.5c03532
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.cc2p8rzq
title: CCDC 2481084: Experimental Crystal Structure Determination

description: Related Article: Fengbo Huang, Xin-Feng Wang, Baixu Ma, Lizhi Tao, Lingbing Kong, Liu Leo Liu, Qiuming Liang|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c14754
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.cc2p8s0s
title: CCDC 2481085: Experimental Crystal Structure Determination

description: Related Article: Fengbo Huang, Xin-Feng Wang, Baixu Ma, Lizhi Tao, Lingbing Kong, Liu Leo Liu, Qiuming Liang|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c14754
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.cc2p8s1t
title: CCDC 2481086: Experimental Crystal Structure Determination

description: Related Article: Fengbo Huang, Xin-Feng Wang, Baixu Ma, Lizhi Tao, Lingbing Kong, Liu Leo Liu, Qiuming Liang|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c14754
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.cc2p8s2v
title: CCDC 2481087: Experimental Crystal Structure Determination

description: Related Article: Fengbo Huang, Xin-Feng Wang, Baixu Ma, Lizhi Tao, Lingbing Kong, Liu Leo Liu, Qiuming Liang|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c14754
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.cc2ns9pg
title: CCDC 2466226: Experimental Crystal Structure Determination

description: Related Article: Megan O’Shaughnessy, Hang Qu, Xue Wang, Jacob B. Holmes, Lyndon Emsley, Joseph Glover, Roohollah Hafizi, Graeme M. Day, Andrew I. Cooper|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c11317
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.cc2ns9qh
title: CCDC 2466227: Experimental Crystal Structure Determination

description: Related Article: Megan O’Shaughnessy, Hang Qu, Xue Wang, Jacob B. Holmes, Lyndon Emsley, Joseph Glover, Roohollah Hafizi, Graeme M. Day, Andrew I. Cooper|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c11317
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: 10.5281/zenodo.15192722
title: Nominal Fiscal Values for Masters Thesis_Manish Dutta_2025
title: Nominal Fiscal Values from Poland (1922-1960)

description: I have used this data for completing my Master's Thesis for the MA International Relations: Global Governance and Social Theory program at the University of Bremen in the year 2025.
DOI: 10.5281/zenodo.15192723
title: Nominal Fiscal Values for Masters Thesis_Manish Dutta_2025
title: Nominal Fiscal Values from Poland (1922-1960)

description: I have used this data for completing my Master's Thesis for the MA International Relations: Global Governance and Social Theory program at the University of Bremen in the year 2025.
DOI: 10.6084/m9.figshare.30108787
title: Table 4. Intervention Characteristics.docx

description: Further details of participants' characteristics.
DOI: 10.6084/m9.figshare.30108787.v1
title: Table 4. Intervention Characteristics.docx

description: Further details of participants' characteristics.
DOI: 10.6084/m9.figshare.30108787.v2
title: Table 4. Intervention Characteristics.docx

description: Further details of participants' characteristics.
DOI: 10.5517/ccdc.csd.cc2lv95y
title: CCDC 2408550: Experimental Crystal Structure Determination

description: Related Article: Chen Lian, Nuo-Han Wang, Yan Zhang, Rui-Yu Wang, Hai-Lou Li, Xinhua Cao|2025|Inorg.Chem.|||doi:10.1021/acs.inorgchem.5c03500
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: 10.5281/zenodo.17210366
title: Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer

description: Here you will find the dataset related to the article entitled:

Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer

------------------------------------------------------------------------------

critical_points_geometries.tar.gz

This repository contains the XYZ files of the critical points for malonaldehyde (MA) and acetylacetone (AcAc) computed at the SA3/SA2-XMS(Re=0.3)-CASPT2(14,12)/cc-pVDZ (msmr) and SA3/SA2-XMS(Im=0.3)-CASPT2(10,8)/cc-pVDZ (sssr) levels of theory.

Notation:



MA - Malonaldehyde 

AcAc - Acetylacetone

S0min - Minimum of S0 electronic state

S1min - Minimum of S1 electronic state

T1min - Minimum of T1 electronic state

S1-TS - Transition state on S1

S2S1_twist - Twisted S2/S1 minimum energy conical intersection

S1S0_twist - Twisted S1/S0 minimum energy conical intersection

S1/S0-CIPyrC - Twist-pyramidalized conical intersection extracted from representative surface hop in the FSSH simulations and optimized to relax the structure to the seam


To describe the conformational variations along the H-transfer intersection seam, we adopt a naming convention based on:



Whether the methyl groups are staggered (S) or eclipsed (E), where S designates the staggered conformer in which the keto-side methyl has a C–H bond oriented in the same direction as the adjacent C=O bond

For the eclipsed conformer, whether a C–H bond of each methyl group points in the same direction as the C–O bonds (u, up) or in the opposite direction (d, down)

Whether the enolic H-atom is positioned symmetrically (sym) or asymmetrically (asym) relative to the O-atoms


Computational details and extra information regarding these structures can be found in the main text and supporting information of the article. 

------------------------------------------------------------------------------

FSSH_ICs.tar.gz

This repository contains all the initial conditions (ICs) sampled from quantum-thermostat AIMD and used to perform decoherence-corrected fewest-switches surface hopping dynamics simulations of MA and AcAc.

All IC files are named as IC_XXXXX.txt where XXXXX = IC number

Filenames including "_discarded" resulted in dynamics that did not satisfy the trajectory monitoring criteria. 

Each IC file contains the cartesian coordinates, and the corresponding nuclear velocities in their respective atomic units.
DOI: 10.5281/zenodo.17210367
title: Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer

description: Here you will find the dataset related to the article entitled:

Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer

------------------------------------------------------------------------------

critical_points_geometries.tar.gz

This repository contains the XYZ files of the critical points for malonaldehyde (MA) and acetylacetone (AcAc) computed at the SA3/SA2-XMS(Re=0.3)-CASPT2(14,12)/cc-pVDZ (msmr) and SA3/SA2-XMS(Im=0.3)-CASPT2(10,8)/cc-pVDZ (sssr) levels of theory.

Notation:



MA - Malonaldehyde 

AcAc - Acetylacetone

S0min - Minimum of S0 electronic state

S1min - Minimum of S1 electronic state

T1min - Minimum of T1 electronic state

S1-TS - Transition state on S1

S2S1_twist - Twisted S2/S1 minimum energy conical intersection

S1S0_twist - Twisted S1/S0 minimum energy conical intersection

S1/S0-CIPyrC - Twist-pyramidalized conical intersection extracted from representative surface hop in the FSSH simulations and optimized to relax the structure to the seam


To describe the conformational variations along the H-transfer intersection seam, we adopt a naming convention based on:



Whether the methyl groups are staggered (S) or eclipsed (E), where S designates the staggered conformer in which the keto-side methyl has a C–H bond oriented in the same direction as the adjacent C=O bond

For the eclipsed conformer, whether a C–H bond of each methyl group points in the same direction as the C–O bonds (u, up) or in the opposite direction (d, down)

Whether the enolic H-atom is positioned symmetrically (sym) or asymmetrically (asym) relative to the O-atoms


Computational details and extra information regarding these structures can be found in the main text and supporting information of the article. 

------------------------------------------------------------------------------

FSSH_ICs.tar.gz

This repository contains all the initial conditions (ICs) sampled from quantum-thermostat AIMD and used to perform decoherence-corrected fewest-switches surface hopping dynamics simulations of MA and AcAc.

All IC files are named as IC_XXXXX.txt where XXXXX = IC number

Filenames including "_discarded" resulted in dynamics that did not satisfy the trajectory monitoring criteria. 

Each IC file contains the cartesian coordinates, and the corresponding nuclear velocities in their respective atomic units.
DOI: 10.15468/dl.yb4ru8
title: Occurrence Download

description: A dataset containing 67 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Brazil",
 "OccurrenceStatus is Present",
 "TaxonKey is Peltogyne campestris rigida"
 ]
}

 The dataset includes 67 records from 22 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000834-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccdc.csd.cc2pgzsy
title: CCDC 2487061: Experimental Crystal Structure Determination

description: Related Article: Rajata Kumar Sahoo, Christoph Wölper, Joost Möbius, Stephan Schulz|2025|Chem.Commun.|61|16774|doi:10.1039/d5cc03627e
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.cc2pkq88
title: CCDC 2489680: Experimental Crystal Structure Determination

description: Related Article: Megan O’Shaughnessy, Hang Qu, Xue Wang, Jacob B. Holmes, Lyndon Emsley, Joseph Glover, Roohollah Hafizi, Graeme M. Day, Andrew I. Cooper|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c11317
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: 10.6084/m9.figshare.30108784
title: Table 5. Assessment and outcome data.docx

description: Further details of participants' characteristics are illustrated in that table.
DOI: 10.6084/m9.figshare.30108784.v2
title: Table 5. Assessment and outcome data.docx

description: Further details of participants' characteristics are illustrated in that table.
DOI: 10.6084/m9.figshare.30108784.v1
title: Table 5. Assessment and outcome data.docx

description: Further details of participants' characteristics are illustrated in that table.
DOI: 10.15468/dl.nf9vgw
title: Occurrence Download

description: A dataset containing 349918 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Plegadis falcinellus",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Geometry POLYGON ((-26.542322 25.637500, 53.987701 25.637500, 53.987701 73.184014, -26.542322 73.184014, -26.542322 25.637500))",
 "BasisOfRecord is one of (Human Observation, Machine Observation, Observation, Material sample)"
 ]
}

 The dataset includes 349918 records from 445 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000819-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7jrthv
title: Occurrence Download

description: A dataset containing 29147 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Puffinus yelkouan",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Geometry POLYGON ((-26.542322 25.637500, 53.987701 25.637500, 53.987701 73.184014, -26.542322 73.184014, -26.542322 25.637500))",
 "BasisOfRecord is one of (Human Observation, Machine Observation, Observation, Material sample)"
 ]
}

 The dataset includes 29147 records from 143 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000835-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mmtgv5
title: Occurrence Download

description: A dataset containing 4978 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "OccurrenceStatus is Present",
 "TaxonKey is Carex bohemica"
 ]
}

 The dataset includes 4978 records from 119 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000836-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rw48cr
title: Occurrence Download

description: A dataset containing 20 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Brazil",
 "OccurrenceStatus is Present",
 "TaxonKey is Peltogyne campestris campestris"
 ]
}

 The dataset includes 20 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000837-251025141854904/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/13506566
title: Peer-to-Peer Boliviano (BOB) Exchange Data
DOI: 10.5517/ccdc.csd.cc2p8ryp
title: CCDC 2481083: Experimental Crystal Structure Determination

description: Related Article: Fengbo Huang, Xin-Feng Wang, Baixu Ma, Lizhi Tao, Lingbing Kong, Liu Leo Liu, Qiuming Liang|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c14754
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.cc2p8s3w
title: CCDC 2481088: Experimental Crystal Structure Determination

description: Related Article: Fengbo Huang, Xin-Feng Wang, Baixu Ma, Lizhi Tao, Lingbing Kong, Liu Leo Liu, Qiuming Liang|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c14754
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.cc2pnwy6
title: CCDC 2492739: Experimental Crystal Structure Determination

description: Related Article: Fengbo Huang, Xin-Feng Wang, Baixu Ma, Lizhi Tao, Lingbing Kong, Liu Leo Liu, Qiuming Liang|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c14754
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.