cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2bkw2w
title: CCDC 2162128: Experimental Crystal Structure Determination

description: Related Article: Narottam Mukhopadhyay, Arunava Sengupta, Aswin Kottapurath Vijay, Francesc Lloret, Rabindranath Mukherjee|2022|Dalton Trans.|51|9017|doi:10.1039/D2DT01043G
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.cc2bm4ns
title: CCDC 2163355: Experimental Crystal Structure Determination

description: Related Article: Daniel J. Cutler, Marco Coletta, Mukesh K. Singh, Angelos B. Canaj, Laura J. McCormick, Simon J. Coles, Jürgen Schnack, Euan K. Brechin|2022|Dalton Trans.|51|8945|doi:10.1039/D2DT01477G
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.cc2bkw0t
title: CCDC 2162126: Experimental Crystal Structure Determination

description: Related Article: Narottam Mukhopadhyay, Arunava Sengupta, Aswin Kottapurath Vijay, Francesc Lloret, Rabindranath Mukherjee|2022|Dalton Trans.|51|9017|doi:10.1039/D2DT01043G
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.cc2bmsj9
title: CCDC 2163971: Experimental Crystal Structure Determination

description: Related Article: Franziska Flecken, Toni Grell, Schirin Hanf|2022|Dalton Trans.|51|8975|doi:10.1039/D2DT01091G
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.cc2bmskb
title: CCDC 2163972: Experimental Crystal Structure Determination

description: Related Article: Franziska Flecken, Toni Grell, Schirin Hanf|2022|Dalton Trans.|51|8975|doi:10.1039/D2DT01091G
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.cc2bmslc
title: CCDC 2163973: Experimental Crystal Structure Determination

description: Related Article: Franziska Flecken, Toni Grell, Schirin Hanf|2022|Dalton Trans.|51|8975|doi:10.1039/D2DT01091G
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.cc2bmsmd
title: CCDC 2163974: Experimental Crystal Structure Determination

description: Related Article: Franziska Flecken, Toni Grell, Schirin Hanf|2022|Dalton Trans.|51|8975|doi:10.1039/D2DT01091G
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.cc2bn8s2
title: CCDC 2164444: Experimental Crystal Structure Determination

description: Related Article: Alexander N. Selikhov, Polina V. Pechenkina, Anton V. Cherkasov, Yulia V. Nelyubina, Tatyana A. Kovylina, Alexander A. Trifonov|2022|Dalton Trans.|51|9127|doi:10.1039/D2DT01188C
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.cc2bn8t3
title: CCDC 2164445: Experimental Crystal Structure Determination

description: Related Article: Alexander N. Selikhov, Polina V. Pechenkina, Anton V. Cherkasov, Yulia V. Nelyubina, Tatyana A. Kovylina, Alexander A. Trifonov|2022|Dalton Trans.|51|9127|doi:10.1039/D2DT01188C
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.cc2bn8v4
title: CCDC 2164446: Experimental Crystal Structure Determination

description: Related Article: Alexander N. Selikhov, Polina V. Pechenkina, Anton V. Cherkasov, Yulia V. Nelyubina, Tatyana A. Kovylina, Alexander A. Trifonov|2022|Dalton Trans.|51|9127|doi:10.1039/D2DT01188C
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.cc2bn8w5
title: CCDC 2164447: Experimental Crystal Structure Determination

description: Related Article: Alexander N. Selikhov, Polina V. Pechenkina, Anton V. Cherkasov, Yulia V. Nelyubina, Tatyana A. Kovylina, Alexander A. Trifonov|2022|Dalton Trans.|51|9127|doi:10.1039/D2DT01188C
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.cc2bkw1v
title: CCDC 2162127: Experimental Crystal Structure Determination

description: Related Article: Narottam Mukhopadhyay, Arunava Sengupta, Aswin Kottapurath Vijay, Francesc Lloret, Rabindranath Mukherjee|2022|Dalton Trans.|51|9017|doi:10.1039/D2DT01043G
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.cc2bkw3x
title: CCDC 2162129: Experimental Crystal Structure Determination

description: Related Article: Narottam Mukhopadhyay, Arunava Sengupta, Aswin Kottapurath Vijay, Francesc Lloret, Rabindranath Mukherjee|2022|Dalton Trans.|51|9017|doi:10.1039/D2DT01043G
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.18517028
title: Table S1

description: The timing of the public health social measures implemented in response to COVID-19 in different locations/ countries including mainland China, Hong Kong, Taiwan, South Korea, Singapore, Japan, Italy, Germany, the United Kingdom (UK), and the United States of America (USA) specifically during 2020. These PHSMs are classified into case-based, community-wide, and travel-based control measures
DOI: 10.25612/837.38qz2enk8k83
title: Hourly TCEQ Benzene Readings (2019-2021) with Evidence-Based Categorization and Supplemental HHD Readings

description: Hourly TCEQ benzene levels across the Houston area (2019-2021) with a categorization value calculated using an algorithm provided by Houston Health Department (HHD), Rice University, and Environmental Defense Fund. Supplemental HHD readings also included.
DOI: 10.34740/kaggle/ds/2264308
title: Secure Data Provenance
DOI: 10.5281/zenodo.6639101
title: Slimfield: Escherichia coli DNA repair proteins (RecA-mGFP and RecB-sfGFP)

description: Imaging modality / instrument: <em>Brightfield</em> + <em>Slimfield</em> Image format:<em> OME TIFF (16 bit) + MicroManager metadata files</em> Microscope settings: <em>488 nm triggered excitation; split detection, cropped to GFP or RFP/GFP (left/right) channels; 3 ms/frame laser exposure; Photometrics Prime95b CMOS</em> Samples and acquisitions: Fluorescent fusions in live E.coli cells. MMC = mitomycin C No. fields of view MMC- MMC+ (0.5 ug/ml 3h) RecA-mGFP 7 15 RecB-sfGFP 17 21 MG1655 control 10 10 Approx. size before/after compression: 21 GB / 7 GB
description: {"references": ["\"RecA and RecB: probing complexes of DNA repair proteins with mitomycin C in live Escherichia coli with single-molecule sensitivity\", Alex L. Payne-Dwyer, Aisha H. Syeda, Jack W. Shepherd, Lewis Frame, Mark. C. Leake bioRxiv 2021.10.04.463068; doi: https://doi.org/10.1101/2021.10.04.463068"]}
DOI: 10.5281/zenodo.6639100
title: Slimfield: Escherichia coli DNA repair proteins (RecA-mGFP and RecB-sfGFP)

description: Imaging modality / instrument: <em>Brightfield</em> + <em>Slimfield</em> Image format:<em> OME TIFF (16 bit) + MicroManager metadata files</em> Microscope settings: <em>488 nm triggered excitation; split detection, cropped to GFP or RFP/GFP (left/right) channels; 3 ms/frame laser exposure; Photometrics Prime95b CMOS</em> Samples and acquisitions: Fluorescent fusions in live E.coli cells. MMC = mitomycin C No. fields of view MMC- MMC+ (0.5 ug/ml 3h) RecA-mGFP 7 15 RecB-sfGFP 17 21 MG1655 control 10 10 Approx. size before/after compression: 21 GB / 7 GB
description: {"references": ["\"RecA and RecB: probing complexes of DNA repair proteins with mitomycin C in live Escherichia coli with single-molecule sensitivity\", Alex L. Payne-Dwyer, Aisha H. Syeda, Jack W. Shepherd, Lewis Frame, Mark. C. Leake bioRxiv 2021.10.04.463068; doi: https://doi.org/10.1101/2021.10.04.463068"]}
DOI: 10.17632/9gsfj8fvbp.1
title: Aggregation of hydrophobically modified chondroitin sulfate and its interaction with model lipid bilayers - Detailed Simulation Data

description: This repository contains simulated trajectories of hydrophobically modified chondroitin sulfate (CS). CS, along with hyaluronic acid and chitosan, is a part of a larger group of compounds known as glycosaminoglycans (GAGs) - biopolymers that are commonly found in many organisms. The modification involved attaching hydrophobic 18-carbon long alkyl side plain CS via amide linkages.

We set out to investigate, with the aid of molecular dynamics (MD) simulations, the mechanism of CS aggregation at the single-atom scale. Additionally, we were interested in the interactions of these polymers with molecular membranes. The aim was to further the knowledge of using hydrophobically modified glycosaminoglycans (HMGAGs) in applications such as drug delivery systems (DDSs).

To this end, five simulation boxes were prepared, each of which consisted of the same POPC membrane (square, 1152 lipids), K+ and Cl- ions (for a total ionic strength of 0.14 mol/dm3), water and an oligomer of hydrophobically modified chondroitin sulfate with a C18 alkyl chain attached to the side (CS-C18). Five DS values were investigated: 0% (A1, for a pure CS), 10% (A2), 25% (A3), 40% (A4), and 100% (A5). One oligomer of each type was placed on the membrane, such that there was no overlap between the oligomer and membrane atoms. Each system has undergone a similar treatment of vacuum minimization, solvent addition, ion addition, minimization, equilibration in an NVT ensemble, equilibration in an NpT ensemble and a 100ns production NpT ensemble simulation. Temperature was kept at 298K by the v-rescale (modified Berendsen) thermostat, while the pressure was kept at 1 bar with a Parinello-Rahman barostat.

The results are exciting - displaying that under the examined conditions in 3 out of 4 systems the containing hydrophobically modified oligomers the side chains seem to anchor themselves in the membrane, some at an early stage of the simulation.
DOI: 10.18112/openneuro.ds004146.v1.0.1
title: Queensland Twin Adolescent Brain (QTAB)
DOI: 10.5281/zenodo.6640417
title: Replication data for: "Ultrafast energy exchange between two single Rydberg atoms on the nanosecond timescale"

description: Replication data for Figure 3 and 4 of "Ultrafast energy exchange between two single Rydberg atoms on the nanosecond timescale" Preprint at: https://arxiv.org/abs/2111.12314
DOI: 10.5281/zenodo.6636377
title: HBV-only reads from cultured human hepatocytes infected with HBV used for testing HBVouroboros functionalities.

description: The dataset consists of bulk-RNA reads extracted from cultured human hepatocytes infected with HBV. The data is used to test the performance of the HBVouroboros software (https://github.com/bedapub/HBVouroboros). Note that fastq files are comprised of reads that map to HBV genome, as such sample files for negative controls of HBV infection are empty files. We include these for the sake of completeness and to reflect the experimental design.
DOI: 10.5281/zenodo.6603178
title: HBV-only reads from cultured human hepatocytes infected with HBV used for testing HBVouroboros functionalities.

description: The dataset consists of bulk-RNA reads extracted from cultured human hepatocytes infected with HBV. The data is used to test the performance of the HBVouroboros software (https://github.com/bedapub/HBVouroboros). Note that fastq files are comprised of reads that map to HBV genome, as such sample files for negative controls of HBV infection are empty files. We include these for the sake of completeness and to reflect the experimental design.
DOI: 10.5281/zenodo.6640430
title: Supporting materials for the article "Neutral atomic hydrogen as an efficient catalyst for interstellar formation of adenine and guanine"

description: The data files contain the computed atomic coordinate data of all optimized molecular structures in the standard XYZ chemical file format. The PDF file contains 1) the potential diagrams of reaction paths for producing adenine and guanine from H-catalyzed reactions between h-pyrimidine-2-one and (cyanamide or carbodiimide), and 2) the IR and electronic adsorption spectra of intermediates, as well as 3) a detailed description to the aformentioned data files.
DOI: 10.5281/zenodo.6640429
title: Supporting materials for the article "Neutral atomic hydrogen as an efficient catalyst for interstellar formation of adenine and guanine"

description: The data files contain the computed atomic coordinate data of all optimized molecular structures in the standard XYZ chemical file format. The PDF file contains 1) the potential diagrams of reaction paths for producing adenine and guanine from H-catalyzed reactions between h-pyrimidine-2-one and (cyanamide or carbodiimide), and 2) the IR and electronic adsorption spectra of intermediates, as well as 3) a detailed description to the aformentioned data files.
DOI: 10.5281/zenodo.6640436
title: Binarized landuse and percentile statistics for precipitation trends analyzing in YDM

description: This repository is complementary material for storing and sharing the scientific data used in the article 'Precipitation Trends Analysis using Gridded Dynamic Sampling Zones: Case Study Yangtze Delta Megalopolis'. It includes: binarized landuse images in geotiff format, calculated time series of percentile statistics in csv format.
DOI: 10.5281/zenodo.5855121
title: Binarized landuse and percentile statistics for precipitation trends analyzing in YDM

description: This repository is complementary material for storing and sharing the scientific data used in the article 'Precipitation Trends Analysis using Gridded Dynamic Sampling Zones: Case Study Yangtze Delta Megalopolis'. It includes: binarized landuse images in geotiff format, calculated time series of percentile statistics in csv format.
DOI: 10.5517/ccdc.csd.cc286d74
title: CCDC 2091515: Experimental Crystal Structure Determination

description: Related Article: Riccardo Pedrazzani, Angela Pintus, Roberta De Ventura, Marianna Marchini, Paola Ceroni, Carlos Silva López, Magda Monari, Marco Bandini|2022|ACS Org. Inorg. Au|2|229|doi:10.1021/acsorginorgau.1c00052
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.cc286d85
title: CCDC 2091516: Experimental Crystal Structure Determination

description: Related Article: Riccardo Pedrazzani, Angela Pintus, Roberta De Ventura, Marianna Marchini, Paola Ceroni, Carlos Silva López, Magda Monari, Marco Bandini|2022|ACS Org. Inorg. Au|2|229|doi:10.1021/acsorginorgau.1c00052
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.6640451
title: Multiphysics Modeling of Ultrasonic-assisted biomass torrefaction for fuel pellets production

description: When an ultrasound wave propagates through a volume of biomass medium, the majority of the energy in the acoustic field is absorbed locally by the biomass, resulting in the generation of heat. This torrefaction effect results in a temperature increase of the biomass, converting biomass into a coal-like intermediate with upgraded fuel properties over the original biomass. However, few analyses can be found in the literature explaining the mechanism of ultrasound-assisted biomass torrefaction. This research aims to model an ultrasound-assisted biomass torrefaction system. The developed multiphysics model depicts the piezoelectric effect of a transducer, the vibration amplitude at the output end of the ultrasonic horn, and the acoustic intensity and temperature distributions in the biomass medium. The vibration amplitude and frequency of the ultrasonic horn were measured by a non-contact capacitive sensor, and it is verified the model can accurately simulate the ultrasonic vibration of the experimental system. The temperature at the center of the biomass was measured to validate the model’s temperature prediction. Both simulation and experiment showed that ultrasound-assisted biomass torrefaction can create torrefied fuel pellet within 60 seconds.
DOI: 10.5281/zenodo.6640450
title: Multiphysics Modeling of Ultrasonic-assisted biomass torrefaction for fuel pellets production

description: When an ultrasound wave propagates through a volume of biomass medium, the majority of the energy in the acoustic field is absorbed locally by the biomass, resulting in the generation of heat. This torrefaction effect results in a temperature increase of the biomass, converting biomass into a coal-like intermediate with upgraded fuel properties over the original biomass. However, few analyses can be found in the literature explaining the mechanism of ultrasound-assisted biomass torrefaction. This research aims to model an ultrasound-assisted biomass torrefaction system. The developed multiphysics model depicts the piezoelectric effect of a transducer, the vibration amplitude at the output end of the ultrasonic horn, and the acoustic intensity and temperature distributions in the biomass medium. The vibration amplitude and frequency of the ultrasonic horn were measured by a non-contact capacitive sensor, and it is verified the model can accurately simulate the ultrasonic vibration of the experimental system. The temperature at the center of the biomass was measured to validate the model’s temperature prediction. Both simulation and experiment showed that ultrasound-assisted biomass torrefaction can create torrefied fuel pellet within 60 seconds.
DOI: 10.5281/zenodo.6344913
title: Data and code for the article "Superconducting qubit readout via low-backaction electro-optic transduction"

description: Data set for the manuscript "Superconducting qubit readout via low-backaction electro-optic transduction", which will appear in Nature.
DOI: 10.5281/zenodo.6344912
title: Data and code for the article "Superconducting qubit readout via low-backaction electro-optic transduction"

description: Data set for the manuscript "Superconducting qubit readout via low-backaction electro-optic transduction", which will appear in Nature.
DOI: 10.57770/qeyrfb
title: Replication Data for: Bridging Stereo Matching and Optical Flow via Spatiotemporal Correspondence

description: Stereo matching and flow estimation are two essential tasks for scene understanding, spatially in 3D and temporally in motion. Existing approaches have been focused on the unsupervised setting due to the limited resource to obtain the large-scale ground truth data. To construct a self-learnable objective, co-related tasks are often linked together to form a joint framework. However, the prior work usually utilizes independent networks for each task, thus not allowing to learn shared feature representations across models. In this paper, we propose a single and principled network to jointly learn spatiotemporal correspondence for stereo matching and flow estimation, with a newly designed geometric connection as the unsupervised signal for temporally adjacent stereo pairs. We show that our method performs favorably against several state-of-the-art baselines for both unsupervised depth and flow estimation on the KITTI benchmark dataset.
DOI: 10.57770/aipjjr
title: Replication Data for: All about Structure: Adapting Structural Information across Domains for Boosting Semantic Segmentation

description: In this paper we tackle the problem of unsupervised domain adaptation for the task of semantic segmentation, where we attempt to transfer the knowledge learned upon synthetic datasets with ground-truth labels to real-world images without any annotation. With the hypothesis that the structural content of images is the most informative and decisive factor to semantic segmentation and can be readily shared across domains, we propose a Domain Invariant Structure Extraction (DISE) framework to disentangle images into domain-invariant structure and domain-specific texture representations, which can further realize image-translation across domains and enable label transfer to improve segmentation performance. Extensive experiments verify the effectiveness of our proposed DISE model and demonstrate its superiority over several state-of-the-art approaches.