cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2djytq
title: CCDC 2220834: Experimental Crystal Structure Determination

description: Related Article: Sébastien Lapointe, Prakash Duari, Viktoria H. Gessner|2023|Chemical Science|14|3816|doi:10.1039/D2SC06759E
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.cc2djyvr
title: CCDC 2220835: Experimental Crystal Structure Determination

description: Related Article: Sébastien Lapointe, Prakash Duari, Viktoria H. Gessner|2023|Chemical Science|14|3816|doi:10.1039/D2SC06759E
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.cc2dknbz
title: CCDC 2221501: Experimental Crystal Structure Determination

description: Related Article: Saqib A. Iqbal, Marina Uzelac, Ismat Nawaz, Zhongxing Wang, T. Harri Jones, Kang Yuan, Clement R. P. Millet, Gary S. Nichol, Ghayoor Abbas Chotana, Michael J. Ingleson|2023|Chemical Science|14|3865|doi:10.1039/D2SC06483A
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.cc2dknc0
title: CCDC 2221502: Experimental Crystal Structure Determination

description: Related Article: Saqib A. Iqbal, Marina Uzelac, Ismat Nawaz, Zhongxing Wang, T. Harri Jones, Kang Yuan, Clement R. P. Millet, Gary S. Nichol, Ghayoor Abbas Chotana, Michael J. Ingleson|2023|Chemical Science|14|3865|doi:10.1039/D2SC06483A
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.cc2dknd1
title: CCDC 2221503: Experimental Crystal Structure Determination

description: Related Article: Saqib A. Iqbal, Marina Uzelac, Ismat Nawaz, Zhongxing Wang, T. Harri Jones, Kang Yuan, Clement R. P. Millet, Gary S. Nichol, Ghayoor Abbas Chotana, Michael J. Ingleson|2023|Chemical Science|14|3865|doi:10.1039/D2SC06483A
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.cc2dknf2
title: CCDC 2221504: Experimental Crystal Structure Determination

description: Related Article: Saqib A. Iqbal, Marina Uzelac, Ismat Nawaz, Zhongxing Wang, T. Harri Jones, Kang Yuan, Clement R. P. Millet, Gary S. Nichol, Ghayoor Abbas Chotana, Michael J. Ingleson|2023|Chemical Science|14|3865|doi:10.1039/D2SC06483A
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.cc2dkng3
title: CCDC 2221505: Experimental Crystal Structure Determination

description: Related Article: Saqib A. Iqbal, Marina Uzelac, Ismat Nawaz, Zhongxing Wang, T. Harri Jones, Kang Yuan, Clement R. P. Millet, Gary S. Nichol, Ghayoor Abbas Chotana, Michael J. Ingleson|2023|Chemical Science|14|3865|doi:10.1039/D2SC06483A
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.cc2dknh4
title: CCDC 2221506: Experimental Crystal Structure Determination

description: Related Article: Saqib A. Iqbal, Marina Uzelac, Ismat Nawaz, Zhongxing Wang, T. Harri Jones, Kang Yuan, Clement R. P. Millet, Gary S. Nichol, Ghayoor Abbas Chotana, Michael J. Ingleson|2023|Chemical Science|14|3865|doi:10.1039/D2SC06483A
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.cc2djyrn
title: CCDC 2220832: Experimental Crystal Structure Determination

description: Related Article: Sébastien Lapointe, Prakash Duari, Viktoria H. Gessner|2023|Chemical Science|14|3816|doi:10.1039/D2SC06759E
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.cc2dn9p2
title: CCDC 2224054: Experimental Crystal Structure Determination

description: Related Article: Sébastien Lapointe, Prakash Duari, Viktoria H. Gessner|2023|Chemical Science|14|3816|doi:10.1039/D2SC06759E
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.7439450
title: CLUBB Single Column Model simulation scripts and data

description: This archive contains run scripts for CLUBB single-column model (SCM) simulations and post-processed data and analysis scripts used in Zhang et al. (2023, JAMES) entitled "removing numerical pathologies in a turbulence parameterization through convergence testing". There are two compressed files included: 1. Figure_scripts.tar.gz: contains scripts and figures used in the paper 2. run_scripts.tar.gz : contains scripts to run CLUBB-SCM simulations. The versions of the CLUBB-SCM code used for the simulations to generate the model output for analysis in our study can be found on Zenodo under 10.5281/zenodo.7803749.
description: This work was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research (BER) via the Scientific Discovery through Advanced Computing (SciDAC) program. Project number: 70276.
DOI: 10.5281/zenodo.7439451
title: CLUBB Single Column Model simulation scripts and data

description: This archive contains run scripts for CLUBB single-column model (SCM) simulations and post-processed data and analysis scripts used in Zhang et al. (2023, JAMES) entitled "removing numerical pathologies in a turbulence parameterization through convergence testing". The versions of the CLUBB-SCM code used for the simulations can be found on Zenodo under 10.5281/zenodo.7439423, which includes two branches: 1. clubb_release-clubb_paper_base.zip: contains the version of the CLUBB code directly from the master branch, which is the standpoint of the code for our paper. 2. clubb_release-clubb_paper_code.zip: contains the version of the CLUBB code with all revisions discussed in our paper. These code changes have not been merged to CLUBB master branch during the publication period The code modifications in the above branches were based on the CLUBB’s source code available at https://github.com/larson-group/clubb_release.
description: This work was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research (BER) via the Scientific Discovery through Advanced Computing (SciDAC) program. Project number: 70276.
DOI: 10.5281/zenodo.7542517
title: CLUBB Single Column Model simulation scripts and data

description: This archive contains run scripts for CLUBB single-column model (SCM) simulations and post-processed data and analysis scripts used in Zhang et al. (2023, JAMES) entitled "removing numerical pathologies in a turbulence parameterization through convergence testing". The versions of the CLUBB-SCM code used for the simulations can be found on Zenodo under 10.5281/zenodo.7439423, which includes two branches: 1. clubb_release-clubb_paper_base.zip: contains the version of the CLUBB code directly from the master branch, which is the standpoint of the code for our paper. 2. clubb_release-clubb_paper_code.zip: contains the version of the CLUBB code with all revisions discussed in our paper. These code changes have not been merged to CLUBB master branch during the publication period The code modifications in the above branches were based on the CLUBB’s source code available at https://github.com/larson-group/clubb_release.
description: This work was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research (BER) via the Scientific Discovery through Advanced Computing (SciDAC) program. Project number: 70276.
DOI: 10.5281/zenodo.7803753
title: CLUBB Single Column Model simulation scripts and data

description: This archive contains run scripts for CLUBB single-column model (SCM) simulations and post-processed data and analysis scripts used in Zhang et al. (2023, JAMES) entitled "removing numerical pathologies in a turbulence parameterization through convergence testing". There are two compressed files included: 1. Figure_scripts.tar.gz: contains scripts and figures used in the paper 2. run_scripts.tar.gz : contains scripts to run CLUBB-SCM simulations. The versions of the CLUBB-SCM code used for the simulations to generate the model output for analysis in our study can be found on Zenodo under 10.5281/zenodo.7803749.
description: This work was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research (BER) via the Scientific Discovery through Advanced Computing (SciDAC) program. Project number: 70276.
DOI: 10.5281/zenodo.7803807
title: simpsonichthys_santanae_spades_01.fasta.gz

description: .
DOI: 10.5281/zenodo.7803806
title: simpsonichthys_santanae_spades_01.fasta.gz

description: .
DOI: 10.6084/m9.figshare.21547101
title: Alternative Hypothesis - Developer's correlation

description: Data corresponding to the answer to the alternative research question
DOI: 10.6084/m9.figshare.21547101.v2
title: Alternative Hypothesis - Developer's correlation

description: Data corresponding to the answer to the alternative research question
DOI: 10.6084/m9.figshare.21547101.v1
title: Alternative Hypothesis - Developer's correlation

description: Data corresponding to the answer to the alternative research question
DOI: 10.5281/zenodo.4565475
title: Pyrolysis Model Data Set Contribution for the MaCFP Workshop April 2021 - Dataset

description: This is a contribution of material parameters for pyolysis modelling, to the MaCFP Workshop in April 2021. This repository contains the input files for the inverse modelling process (IMP), the data bases with the IMP results, the analysis scripts and the simulation data of the requested model predictions. Different approaches were followed and all their data is stored here. Only two of them were presented to the MaCFP Workshop and were labelled "Approach A" and "Approach B" in the submitted report. Note however, that the labelling of the conducted IMP's is different. Approach A: R2_CAPAII_UMD_60_from_TGA_LCPP (Case A2) Approach B: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_03 (Case B2) An intermediate naming convention was introduced as follows: Case A1: TGA: R2_CAPAII_UMD_25_60_from_TGA_LCPP, CAPA II: R2_CAPAII_UMD_25_60_from_TGA_LCPP Case A2: TGA: R2_CAPAII_UMD_25_60_from_TGA_LCPP, CAPA II: R2_CAPAII_UMD_60_from_TGA_LCPP Case A3: TGA: R2_TGA_UMET_1_10_50_Methane_Scen_00_neu, CAPA II: R2_CAPAII_UMD_25_60_from_TGA_UMET Case A4: TGA: R2_TGA_UMET_1_10_50_Methane_Scen_00_neu, CAPA II: R2_CAPAII_UMD_60_from_TGA_UMET Case B1: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_02 Case B2: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_03 Case B3: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_rep_02 Note: The two archives mimic the directory structure of the project, where both are at the same lavel next to each other. If you would want to run the analysis scripts the relative file paths should work out of the box.
DOI: 10.5281/zenodo.4704571
title: Pyrolysis Model Data Set Contribution for the MaCFP Workshop April 2021 - Dataset

description: This is a contribution of material parameters for pyolysis modelling, to the MaCFP Workshop in April 2021. This repository contains the input files for the inverse modelling process (IMP), the data bases with the IMP results, the analysis scripts and the simulation data of the requested model predictions. Different approaches were followed and all their data is stored here. Only two of them were presented to the MaCFP Workshop and were labelled "Approach A" and "Approach B" in the submitted report. Note however, that the labelling of the conducted IMP's is different. Approach A: R2_CAPAII_UMD_60_from_TGA_LCPP (Case A2) Approach B: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_03 (Case B2) An intermediate naming convention was introduced as follows: Case A1: TGA: R2_CAPAII_UMD_25_60_from_TGA_LCPP, CAPA II: R2_CAPAII_UMD_25_60_from_TGA_LCPP Case A2: TGA: R2_CAPAII_UMD_25_60_from_TGA_LCPP, CAPA II: R2_CAPAII_UMD_60_from_TGA_LCPP Case A3: TGA: R2_TGA_UMET_1_10_50_Methane_Scen_00_neu, CAPA II: R2_CAPAII_UMD_25_60_from_TGA_UMET Case A4: TGA: R2_TGA_UMET_1_10_50_Methane_Scen_00_neu, CAPA II: R2_CAPAII_UMD_60_from_TGA_UMET Case B1: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_02 Case B2: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_03 Case B3: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_rep_02 Note: The two archives mimic the directory structure of the project, where both are at the same lavel next to each other. If you would want to run the analysis scripts the relative file paths should work out of the box. Version 1.1: Added description and README.
DOI: 10.5281/zenodo.7803832
title: Pyrolysis Model Data Set Contribution for the MaCFP Workshop April 2021 - Dataset

description: This is a contribution of material parameters for pyolysis modelling, to the MaCFP Workshop in April 2021. This repository contains the input files for the inverse modelling process (IMP), the data bases with the IMP results, the analysis scripts and the simulation data of the requested model predictions. Different approaches were followed and all their data is stored here. Only two of them were presented to the MaCFP Workshop and were labelled "Approach A" and "Approach B" in the submitted report. Note however, that the labelling of the conducted IMP's is different. Approach A: R2_CAPAII_UMD_60_from_TGA_LCPP (Case A2) Approach B: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_03 (Case B2) An intermediate naming convention was introduced as follows: Case A1: TGA: R2_CAPAII_UMD_25_60_from_TGA_LCPP, CAPA II: R2_CAPAII_UMD_25_60_from_TGA_LCPP Case A2: TGA: R2_CAPAII_UMD_25_60_from_TGA_LCPP, CAPA II: R2_CAPAII_UMD_60_from_TGA_LCPP Case A3: TGA: R2_TGA_UMET_1_10_50_Methane_Scen_00_neu, CAPA II: R2_CAPAII_UMD_25_60_from_TGA_UMET Case A4: TGA: R2_TGA_UMET_1_10_50_Methane_Scen_00_neu, CAPA II: R2_CAPAII_UMD_60_from_TGA_UMET Case B1: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_02 Case B2: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_03 Case B3: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_rep_02 Note: The two archives mimic the directory structure of the project, where both are at the same lavel next to each other. If you would want to run the analysis scripts the relative file paths should work out of the box. Version 1.1: Added description and README. Version 1.2: Added archive containing the FDS input and output of approaches A and B directly (one does not need to download the full IMP_Runs21.rar), as well as the files contributed to the MaCFP-2 workshop.
DOI: 10.5281/zenodo.4565474
title: Pyrolysis Model Data Set Contribution for the MaCFP Workshop April 2021 - Dataset

description: This is a contribution of material parameters for pyolysis modelling, to the MaCFP Workshop in April 2021. This repository contains the input files for the inverse modelling process (IMP), the data bases with the IMP results, the analysis scripts and the simulation data of the requested model predictions. Different approaches were followed and all their data is stored here. Only two of them were presented to the MaCFP Workshop and were labelled "Approach A" and "Approach B" in the submitted report. Note however, that the labelling of the conducted IMP's is different. Approach A: R2_CAPAII_UMD_60_from_TGA_LCPP (Case A2) Approach B: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_03 (Case B2) An intermediate naming convention was introduced as follows: Case A1: TGA: R2_CAPAII_UMD_25_60_from_TGA_LCPP, CAPA II: R2_CAPAII_UMD_25_60_from_TGA_LCPP Case A2: TGA: R2_CAPAII_UMD_25_60_from_TGA_LCPP, CAPA II: R2_CAPAII_UMD_60_from_TGA_LCPP Case A3: TGA: R2_TGA_UMET_1_10_50_Methane_Scen_00_neu, CAPA II: R2_CAPAII_UMD_25_60_from_TGA_UMET Case A4: TGA: R2_TGA_UMET_1_10_50_Methane_Scen_00_neu, CAPA II: R2_CAPAII_UMD_60_from_TGA_UMET Case B1: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_02 Case B2: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_range_rep_03 Case B3: TGA and CAPA II: R2_CAPAII_UMD_25_60_TGA_LCPP_2_5_15_20_rep_02 Note: The two archives mimic the directory structure of the project, where both are at the same lavel next to each other. If you would want to run the analysis scripts the relative file paths should work out of the box. Version 1.1: Added description and README. Version 1.2: Added archive containing the FDS input and output of approaches A and B directly (one does not need to download the full IMP_Runs21.rar), as well as the files contributed to the MaCFP-2 workshop.
DOI: 10.5517/ccdc.csd.cc2dnffy
title: CCDC 2224170: Experimental Crystal Structure Determination

description: Related Article: Ryoichi Tatara, Yosuke Ugata, Shuhei Miyazaki, Natsuki Kishida, Shohei Sasagawa, Kazuhide Ueno, Seiji Tsuzuki, Masayoshi Watanabe, Kaoru Dokko|2023|Electrochemistry|91|037008|doi:10.5796/electrochemistry.23-00019
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.cc2dnfgz
title: CCDC 2224171: Experimental Crystal Structure Determination

description: Related Article: Ryoichi Tatara, Yosuke Ugata, Shuhei Miyazaki, Natsuki Kishida, Shohei Sasagawa, Kazuhide Ueno, Seiji Tsuzuki, Masayoshi Watanabe, Kaoru Dokko|2023|Electrochemistry|91|037008|doi:10.5796/electrochemistry.23-00019
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.cc2d9xsf
title: CCDC 2214075: Experimental Crystal Structure Determination

description: Related Article: Roger E. Cramer, Esteban M. Baca, Timothy J. Boyle|2022|CSD Communication|||
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.cc2d9xtg
title: CCDC 2214076: Experimental Crystal Structure Determination

description: Related Article: Roger E. Cramer, Esteban M. Baca, Timothy J. Boyle|2022|CSD Communication|||
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.cc2dp56h
title: CCDC 2224876: Experimental Crystal Structure Determination

description: Related Article: Ansa Santu, E. Manoj|2022|CSD Communication|||
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.cc2dp6q1
title: CCDC 2224923: Experimental Crystal Structure Determination

description: Related Article: I Wayan Dasna|2022|CSD Communication|||
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.cc2dp6r2
title: CCDC 2224924: Experimental Crystal Structure Determination

description: Related Article: I Wayan Dasna|2022|CSD Communication|||
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.cc2dp6s3
title: CCDC 2224925: Experimental Crystal Structure Determination

description: Related Article: I Wayan Dasna|2022|CSD Communication|||
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.