cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc27m5y0
title: CCDC 2074022: Experimental Crystal Structure Determination

description: Related Article: Iuliana Besleaga, Iryna Stepanenko, Tatsiana V. Petrasheuskaya, Denisa Darvasiova, Martin Breza, Marta Hammerstad, Magorzata A. Marć, Alexander Prado-Roller, Gabriella Spengler, Ana Popović-Bijelić, Eva A. Enyedy, Peter Rapta, Anatoly D. Shutalev, Vladimir B. Arion|2021|Inorg.Chem.|60|11297|doi:10.1021/acs.inorgchem.1c01275
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.cc27p7bj
title: CCDC 2075987: Experimental Crystal Structure Determination

description: Related Article: Sergiusz Napieraa, Maciej Kubicki, Monika Waęsa-Chorab|2021|Inorg.Chem.|60|14011|doi:10.1021/acs.inorgchem.1c01249
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.cc26bwl1
title: CCDC 2036253: Experimental Crystal Structure Determination

description: Related Article: Marianna Tosato, Marco Dalla Tiezza, Nóra V. May, Abdirisak Ahmed Isse, Sonia Nardella, Laura Orian, Marco Verona, Christian Vaccarin, André Alker, Helmut Mäcke, Paolo Pastore, Valerio Di Marco|2021|Inorg.Chem.|60|11530|doi:10.1021/acs.inorgchem.1c01550
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.cc27ydm7
title: CCDC 2083839: Experimental Crystal Structure Determination

description: Related Article: Sabiha A. Shaikh, Satish S. Bhat, Pooja L. Hegde, Vidyanand K Revankar, Anup Kate, Deepti Kirtani, Anupa A. Kumbhar, Vijay Kumbar, Kishore Bhat|2021|New J.Chem.|45|16319|doi:10.1039/D1NJ02696H
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.cc280rjl
title: CCDC 2086099: Experimental Crystal Structure Determination

description: Related Article: S.S. Woodhouse, J.K. Buchanan, T.N. Dais, E.W. Ainscough, A.M. Brodie, G.H. Freeman, P.G. Plieger|2021|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|77|513|doi:10.1107/S2053229621008159
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.cc280rkm
title: CCDC 2086100: Experimental Crystal Structure Determination

description: Related Article: S.S. Woodhouse, J.K. Buchanan, T.N. Dais, E.W. Ainscough, A.M. Brodie, G.H. Freeman, P.G. Plieger|2021|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|77|513|doi:10.1107/S2053229621008159
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.cc280rln
title: CCDC 2086101: Experimental Crystal Structure Determination

description: Related Article: S.S. Woodhouse, J.K. Buchanan, T.N. Dais, E.W. Ainscough, A.M. Brodie, G.H. Freeman, P.G. Plieger|2021|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|77|513|doi:10.1107/S2053229621008159
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.6812067
title: Air pollution, atmospheric and local meteorological data for Graz, Austria from 2014 to end of 2021

description: The data covers a timeframe from January 2014 to November 2021 in a daily frequency, and covers two sources: The environmental and pollutant data was provided by the Austrian government under the following license: CC-BY-4.0: Land Steiermark - data.steiermark.gv.at Air quality (<em>Lovric_et_al_air_pollutants.csv</em>) by means of NO<sub>2</sub>, NO, NO<sub>x</sub>, PM<sub>10</sub> and O<sub>3</sub> was measured at five sites in Graz, Austria (Süd (<em>eng. South</em>) - S, Nord (<em>eng. North</em>) - N, West (<em>eng. West</em>) - W, Don Bosco – D, Ost (<em>eng. East</em>) – O). In addition weather conditions like temperature, percipitation, relative humidity, pressure, wind speed and direction are added (<em>Lovric_et_al_local_meteorology.csv</em>) The ERA5-Land data (<em>Lovric_et_al_era5_recalculated.csv</em>) is subject to the Copernicus licence from following source https://cds.climate.copernicus.eu/cdsapp#!/dataset/10.24381/cds.e2161bac?tab=overview it includes following variables : Cloud_Cover_Mean Temperature_Air_2m_Max_Day_Time Temperature_Air_2m_Min_Night_Time Wind_Speed_10m_Mean
DOI: 10.5281/zenodo.6812066
title: Air pollution, atmospheric and local meteorological data for Graz, Austria from 2014 to end of 2021

description: The data covers a timeframe from January 2014 to November 2021 in a daily frequency, and covers two sources: The environmental and pollutant data was provided by the Austrian government under the following license: CC-BY-4.0: Land Steiermark - data.steiermark.gv.at Air quality (<em>Lovric_et_al_air_pollutants.csv</em>) by means of NO<sub>2</sub>, NO, NO<sub>x</sub>, PM<sub>10</sub> and O<sub>3</sub> was measured at five sites in Graz, Austria (Süd (<em>eng. South</em>) - S, Nord (<em>eng. North</em>) - N, West (<em>eng. West</em>) - W, Don Bosco – D, Ost (<em>eng. East</em>) – O). In addition weather conditions like temperature, percipitation, relative humidity, pressure, wind speed and direction are added (<em>Lovric_et_al_local_meteorology.csv</em>) The ERA5-Land data (<em>Lovric_et_al_era5_recalculated.csv</em>) is subject to the Copernicus licence from following source https://cds.climate.copernicus.eu/cdsapp#!/dataset/10.24381/cds.e2161bac?tab=overview it includes following variables : Cloud_Cover_Mean Temperature_Air_2m_Max_Day_Time Temperature_Air_2m_Min_Night_Time Wind_Speed_10m_Mean
DOI: 10.5281/zenodo.7014421
title: Dataset: Complex effects of chytrid parasites on the growth of the cyanobacterium Planktothrix rubescens across interacting temperature and light gradients

description: This dataset contains the raw and processed data used in the manuscript "Complex effects of chytrid parasites on the growth of the cyanobacterium Planktothrix rubescens across interacting temperature and light gradients", by Wierenga et al. (preprint: https://doi.org/10.1101/2022.02.24.481659). An explanation of the experiment and measurements is found in the manuscript, and detailed descriptions of the data files are available in the "_file_description.txt" files inside each folder of the dataset.
DOI: 10.5281/zenodo.7014420
title: Dataset: Complex effects of chytrid parasites on the growth of the cyanobacterium Planktothrix rubescens across interacting temperature and light gradients

description: This dataset contains the raw and processed data used in the manuscript "Complex effects of chytrid parasites on the growth of the cyanobacterium Planktothrix rubescens across interacting temperature and light gradients", by Wierenga et al. (preprint: https://doi.org/10.1101/2022.02.24.481659). An explanation of the experiment and measurements is found in the manuscript, and detailed descriptions of the data files are available in the "_file_description.txt" files inside each folder of the dataset.
DOI: 10.18112/openneuro.ds004254.v1.0.0
title: Germ-free_MRI
DOI: 10.34740/kaggle/dsv/3930979
title: Turkish Sentence EEG Dataset
DOI: 10.6084/m9.figshare.19782616.v1
title: Development of novel antibiotics agains R67 DHFR

description: Supporting data for "<strong>Computational development of inhibitors of plasmid-borne bacterial dihydrofolate reductase"</strong>, submitted to<strong> "Antibiotics".</strong> <br> <br> <strong>QM_inputs.zip - </strong>Firefly 8.0 input files for geometry optimizations (xxx.txt) , single-point energies in the gas phase (xxx_SP.txt) and single-point energies in solution (xxx_SP_pcm.txt). <br> <strong>QM_outputs.zip </strong> - Firefly 8.0 output files for the geometry optimizations (xxx.out) , single-point energies in the gas phase (xxx_SP.out) and single-point energies in solution (xxx_SP_pcm.out) <br> <br> <strong>S_aureus_DHFR_ligand_32_snapshots.zip </strong>- PDB snapshots of three different runs of the complex between S. aureus DHFR (PDB:3FRE) and ligand 32. To convert file names to position in the trajectory (in nanoseconds) , please <strong>divide the snapshot number by 4</strong> (e.g. 3fre_32k_2nd_run_00100.pdb corresponds to the snapshot at 100/4=25 ns along the trajectory in the second simulation) <br> <br> <strong>human_DHFR_and_R67_DHFR_snapshots.zip </strong>- PDB snapshots of three different runs of the complex between human DHFR or R67 and ligands 31 , 32, deprotonated 1 (1k), protonated 1, (1l), protonated dihydrofolate (1f) and deprotonated dihydrofolate (1g). To convert file names to position in the trajectory (in nanoseconds) , please <strong>divide the snapshot number by 8</strong> (e.g. hDHFR_32k_2nd_runr_00100.pdb corresponds to the snapshot at 100/8=12.5 ns along the trajectory in the second simulation of the complex of human DHFR bound to ligand 32)
DOI: 10.6084/m9.figshare.13636670
title: DFT exploration of the reaction mechanisms of Light-dependent protochlorophyllide reductase

description: Input and output files (Firefly QM package) for all computations of the light-induced reduction of protochlorophyllide into chlorophyllide by LPChOR. Manuscript published as : <br> Silva PJ and Cheng Q (2022) A new proposal for the reaction mechanims of light-dependent protochlorophyllide oxidoreductase , <strong>ACS Catalysis</strong> ,<em>12</em>, 2589–2605 DOI:10.1021/acscatal.1c05351
DOI: 10.6084/m9.figshare.13636670.v1
title: DFT exploration of the reaction mechanisms of Light-dependent protochlorophyllide reductase

description: Input and output files (Firefly QM package) for all computations of the light-induced reduction of protochlorophyllide into chlorophyllide by LPChOR. Mansucript just submitted to ACS Catalysis (Silva PJ and Cheng Q " A new proposal for the reaction mechanims of light-dependent protochlorophyllide oxidoreductase")
DOI: 10.6084/m9.figshare.20472292.v1
title: Addressing climate goals and the SDGs through a just energy transition? Empirical evidence from Germany and <i>South Africa</i>

description: In striving to achieve the Paris Agreement and the 2030 Agenda, governments have the opportunity to implement their climate and sustainability goals more coherently. Such coherence requires the coordination of interdependent policies across different policy fields, sectors and actors. This paper explores how governments design and implement synergic solutions to concomitantly achieve both international agendas. With the empirical cases of Germany and South Africa, we investigate two independent approaches to the synergic solution of a just energy transition, whereby countries aim to phase out coal as a means to tackle climate change while also ensuring that the achievement of other Sustainable Development Goals (SDGs) is not hindered. Methodologically, we apply a deductive qualitative approach consisting of literature review, semi-structured interviews, and content analysis. To that end, we examine relevant policies and institutional arrangements by applying a combined conceptual framework of energy justice and just transition in both countries. We find major challenges in overcoming environmental, economic and social burdens of the coal phase-out, especially related to jobs and inequality (SDGs 8, 10) and the Water-Energy-Food-Land nexus (SDGs 2, 6, 7, 15). Through the selection of Germany and South Africa, we illustrate how countries with different political, social and economic backgrounds strive to manage such a transition. Our developed framework and case-studies’ findings point towards important considerations when designing just energy transition pathways, such as ensuring inclusiveness in decision-making, thoroughly assessing social, economic and environmental impacts, and adequately coordinating across different actors and the local, provincial and national levels.
DOI: 10.6084/m9.figshare.19429158.v1
title: Telehealth Program for Infants at Risk of Cerebral Palsy during the Covid-19 Pandemic: A Pre-post Feasibility Experimental Study

description: <b>Aim:</b> To verify the effects of a telerehabilitation program for infants at high risk for Cerebral Palsy (CP) during the COVID-19 pandemic. <b>Method:</b> Longitudinal study. Infants were aged 3–18 months corrected age, at risk of developmental delay. The General Movement Assessment or a neurologic examination were performed to identify the risk of CP. Motor function was assessed using the Gross Motor Function Measure-88 (GMFM-88) and the Alberta Infant Motor Scale (AIMS). Caregivers of infants at high risk of CP applied a home-based program supervised by a Physical therapist, five times a week over 12 weeks. The program included guidance for optimal positioning, optimization of goal-directed activities, environmental enrichment, and educational strategies. <b>Results:</b> 100 infants at risk for delayed motor development were recruited. Eighteen infants were classified at high risk of CP, and 10 families completed telerehabilitation (83% final retention rate). No adverse events were reported. Adherence to the telecare program was high (90%). The costs were low. We found increased scores for all dimensions and the total score of the GMFM-88, and the AIMS percentile at the end of the intervention. Most infants presented a clinically significant change for the GMFM-88. <b>Conclusions</b>: The telecare program was feasible.
DOI: 10.6084/m9.figshare.19429158
title: Telehealth Program for Infants at Risk of Cerebral Palsy during the Covid-19 Pandemic: A Pre-post Feasibility Experimental Study

description: <b>Aim:</b> To verify the effects of a telerehabilitation program for infants at high risk for Cerebral Palsy (CP) during the COVID-19 pandemic. <b>Method:</b> Longitudinal study. Infants were aged 3–18 months corrected age, at risk of developmental delay. The General Movement Assessment or a neurologic examination were performed to identify the risk of CP. Motor function was assessed using the Gross Motor Function Measure-88 (GMFM-88) and the Alberta Infant Motor Scale (AIMS). Caregivers of infants at high risk of CP applied a home-based program supervised by a Physical therapist, five times a week over 12 weeks. The program included guidance for optimal positioning, optimization of goal-directed activities, environmental enrichment, and educational strategies. <b>Results:</b> 100 infants at risk for delayed motor development were recruited. Eighteen infants were classified at high risk of CP, and 10 families completed telerehabilitation (83% final retention rate). No adverse events were reported. Adherence to the telecare program was high (90%). The costs were low. We found increased scores for all dimensions and the total score of the GMFM-88, and the AIMS percentile at the end of the intervention. Most infants presented a clinically significant change for the GMFM-88. <b>Conclusions</b>: The telecare program was feasible.
DOI: 10.6084/m9.figshare.19417361.v1
title: The Effect of Context-Based Interventions at the Systems-Level on Participation of Children with Disabilities: A Systematic Review

description: To synthesize evidence on the impact of context-based interventions on the participation of children with disabilities in the community. A systematic review was conducted using the American Academy for Cerebral Palsy and Developmental Medicine Guidelines for systematic reviews. Seven databases were searched; articles included were on children with developmental disabilities under the age of 19 years, describing systems-level, context-based interventions aimed to improve participation and Participation-related outcomes of the Family of Participation-related Constructs framework. Intervention characteristics were coded using the Community Wellbeing Framework (CWF). Eleven articles were included for knowledge synthesis. Four studies were level I, II, and III based on the Center for Evidence-Based Medicine hierarchy. All four showed that context-based interventions had a positive effect on participation and participation-related outcomes. All 11 studies had intervention properties that were coded to at least one domain on the CWF. There is a scarcity of high-quality studies that focus on context-based interventions at the systems-level, as opposed to the individual-level. Albeit low-level quality, existing evidence emphasized the importance of using known facilitators to participation, such as staff training, peer mentorship, awareness-raising, and development of partnerships to change the system and promote participation.
DOI: 10.6084/m9.figshare.19417361
title: The Effect of Context-Based Interventions at the Systems-Level on Participation of Children with Disabilities: A Systematic Review

description: To synthesize evidence on the impact of context-based interventions on the participation of children with disabilities in the community. A systematic review was conducted using the American Academy for Cerebral Palsy and Developmental Medicine Guidelines for systematic reviews. Seven databases were searched; articles included were on children with developmental disabilities under the age of 19 years, describing systems-level, context-based interventions aimed to improve participation and Participation-related outcomes of the Family of Participation-related Constructs framework. Intervention characteristics were coded using the Community Wellbeing Framework (CWF). Eleven articles were included for knowledge synthesis. Four studies were level I, II, and III based on the Center for Evidence-Based Medicine hierarchy. All four showed that context-based interventions had a positive effect on participation and participation-related outcomes. All 11 studies had intervention properties that were coded to at least one domain on the CWF. There is a scarcity of high-quality studies that focus on context-based interventions at the systems-level, as opposed to the individual-level. Albeit low-level quality, existing evidence emphasized the importance of using known facilitators to participation, such as staff training, peer mentorship, awareness-raising, and development of partnerships to change the system and promote participation.
DOI: 10.5517/cc8wc5n
title: CCDC 264621: Experimental Crystal Structure Determination

description: Related Article: Jing Chen, Dong-Zhao Gao, Shu-Ping Wang, Zong-Hui Jiang, Dai-Zheng Liao, Shi-Ping Yan|2005|Jiegou Huaxue|24|793|
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.cc1nv9tm
title: CCDC 1544631: Experimental Crystal Structure Determination

description: Related Article: Inmaculada Pérez-Toro, Alicia Domínguez-Martín, Duane Choquesillo-Lazarte, María Eugenia García-Rubiño, Josefa M. González-Pérez, Alfonso Castiñeiras, Antonio Bauzá, Antonio Frontera, Juan Niclós-Gutiérrez|2018|Polyhedron|145|218|doi:10.1016/j.poly.2018.02.011
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.cc1nv9vn
title: CCDC 1544632: Experimental Crystal Structure Determination

description: Related Article: Inmaculada Pérez-Toro, Alicia Domínguez-Martín, Duane Choquesillo-Lazarte, María Eugenia García-Rubiño, Josefa M. González-Pérez, Alfonso Castiñeiras, Antonio Bauzá, Antonio Frontera, Juan Niclós-Gutiérrez|2018|Polyhedron|145|218|doi:10.1016/j.poly.2018.02.011
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.cc1z9hsk
title: CCDC 1826389: Experimental Crystal Structure Determination

description: Related Article: Brian W. Skelton, Peter C. Healy|2018|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.cc1zrx5t
title: CCDC 1840227: Experimental Crystal Structure Determination

description: Related Article: Daniel E. Díaz, Leonel Llanos, Pablo Arce, Romina Lorca, Juan Guerrero, Juan Costamagna, Daniel Aravena, Guillermo Ferraudi, Allen Oliver, A. Graham Lappin, Luis Lemus|2018|Chem.-Eur.J.|24|13839|doi:10.1002/chem.201802290
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.cc1zj1tc
title: CCDC 1832683: Experimental Crystal Structure Determination

description: Related Article: Leonel Llanos, Cristian Vera, Andrés Vega, Daniel Aravena, Luis Lemus|2020|Inorg.Chem.|59|15061|doi:10.1021/acs.inorgchem.0c02037
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.