cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.24435/materialscloud:2018.0016/v1
title: Record removed

description: The data and metadata of this record was submitted for the review phase of the associated manuscript only and not intended for publication. The data intended for public use will be made available in version v3 of this record under doi: 10.24435/materialscloud:2018.0016/v3.
DOI: 10.24435/materialscloud:p6-7f
title: Understanding the lower critical solution temperature of amphiphilic synthetic polymers in water: the role of conformation and hydration

description: The thermoresponsiveness of polymer-based soft materials opens perspectives in many applicative fields. This property in hydrated systems has the simple origin of a reversible de-mixing across a lower critical solution temperature, and has been explored for several chemically different amphiphilic polymers, each of them with specific critical conditions and phase behaviours. This work investigates for the first time by extensive atomistic molecular dynamics simulations the temperature dependence of the infinitely diluted aqueous solution of two such thermoresponsive macromolecules, poly(N-isopropyl-methacrylamide), PNIPMAM, and poly(2-isopropyl-2-oxazoline), PIPOX, in comparison to poly(N-isopropylacrylamide), PNIPAM, the much-more studied prototype system for polymers exhibiting a lower consolute boundary in water. The evolution of conformation and hydration water of the macromolecules is detected in a temperature range from well-below to well-above the transition temperature, with a favourable comparison to available experimental data. The resulting molecular description provides an explanation for deviations in solution properties of these macromolecules, including the effect of chaotropic anions and of solvent isotopic composition on the value of the lower critical solution temperature and the transition enthalpy. Overall, simulation findings show how the trade-off between gain in translational entropy of water molecules, associated with the reduction in solvent-excluded volume during the transition, and polymer-specific conformational features, determines the temperature response of these macromolecules in aqueous solution. In light of this molecular characterisation, a correlation between the single chain behaviour across the transition and the type I or type II phase diagram of the polymer aqueous solution can be postulated.
DOI: 10.24435/materialscloud:dp-c1
title: Record removed

description: A user has submitted two similar records.
DOI: 10.24435/materialscloud:2018.0016/v2
title: Record removed

description: The data and metadata of this record was submitted for the review phase of the associated manuscript only and not intended for publication. The data intended for public use will be made available in version v3 of this record under doi: 10.24435/materialscloud:2018.0016/v3.
DOI: 10.24435/materialscloud:2019.0084/v2
title: Distortion mode anomalies in bulk PrNiO3: Illustrating the potential of symmetry-adapted distortion mode analysis for the study of phase transitions

description: The origin of the metal-to-insulator transition (MIT) in RNiO3 perovskites with R = trivalent 4 f ion has challenged the condensed matter research community for almost three decades. A drawback for progress in this direction has been the lack of studies combining physical properties and accurate structural data covering the full nickelate phase diagram. Here we focus on a small region close to the itinerant limit (R = Pr, 1.5 K < T < 300 K), where we investigate the gap opening and the simultaneous emergence of charge order in PrNiO3. We combine electrical resistivity, magnetization, and heat capacity measurements with high-resolution neutron and synchrotron x-ray powder diffraction data that, in contrast to previous studies, we analyze in terms of symmetry-adapted distortion modes. Such analysis allow us to identify the contribution of the different modes to the global distortion in a broad temperature range. Moreover, it shows that the structural changes at the MIT, traditionally described in terms of the evolution of the interatomic distances and angles, appear as abrupt increases of all nonzero mode amplitudes at TMIT = TN ∼ 130 K accompanied by the appearance of new modes below this temperature. A further interesting observation is the existence of a nearly perfect linear correlation between the amplitude of the breathing mode associated to the charge order and the staggered magnetization below the MIT. Our data also uncover a previously unnoticed anomaly at T ∗ ∼ 60 K (∼0.4 × TMIT), clearly visible in the electrical resistivity, lattice parameters and some mode amplitudes. Since phase coexistence is only observed in a small temperature region around TMIT (∼±10 K), these observations suggest the existence of a hidden symmetry in the insulating phase. We discuss some possible origins, among them the theoretically predicted existence of polar distortions induced by the noncentrosymmetric magnetic order [Perez-Mato et al., J. Phys.: Condens. Matter 28, 286001 (2016); Giovanetti et al., Phys. Rev. Lett. 103, 156401 (2009)].
DOI: 10.24435/materialscloud:8n-jj
title: Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

description: In this entry is a database of 324,426 hypothetical Metal-Organic Frameworks (MOFs) that were used in a study to screen potential carbon dioxide scrubbers.  Using a method to assemble these materials with topological blueprints, we only selected materials that could be accurately represented with the MEPO-QEq charge generation method. By ensuring that the electrostatic potential is accurately represented in these materials, screening for CO2 adsorption properties would result very few false positives/negatives. The atom-centered charges reported in the CIF file for each MOF were derived from the MEPO-QEq method, which can be found under the '_atom_type_partial_charge' column in each CIF file.

The relevant data for each MOF is reported in accompanying .csv files. Post-combustion flue gas was simulated at a temperature of both 298K and 0.15 bar CO2, and 313K and 0.15 bar CO2. Mixture adsorption was simulated with the conditions 298K and 0.15:0.85 CO2/N2 with a total pressure of 1 bar. The data file reports working capacities, which is the difference of adsorption of CO2 between two thermodynamic state points. The adsorption state point(s) are mentioned above, and two desorption values were simulated; 0.1 bar CO2 at 363K (vacuum swing adsorption) and 0.7 bar CO2 at 413K (temperature swing adsorption). The data presented in the main manuscript correspond to vacuum swing conditions.

Over 8,000 materials were selected for more refined simulations, including re-defining partial atomic charges with the REPEAT method, and more detailed simulations to obtain common chemical patterns surrounding CO2 binding sites (adsorbaphores). There is an additional .csv file with these refined calculations that accompany this entry titled 'top_MOFs_screening_data.csv'.
DOI: 10.5517/ccdc.csd.cc2mn9d0
title: CCDC 2432582: Experimental Crystal Structure Determination

description: Related Article: Daqing Chen, Chenghui Han|2025|J.Organomet.Chem.|1036|123707|doi:10.1016/j.jorganchem.2025.123707
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: 10.24435/materialscloud:2019.0084/v1
title: Record removed

description: This record contained data and/or metadata that may have infringed upon the copyright of the publisher of the corresponding article. A new version of this record is available via the DOI 10.24435/materialscloud:2019.0084/v2
DOI: 10.24435/materialscloud:2r-ph
title: On the effects of the degrees of freedom on calculating diffusion properties in nanoporous materials

description: If one carries out a molecular simulation of N particles using periodic boundary conditions, linear momentum is conserved and hence the number of degrees of freedom is set to 3N-3. In most programs, this number of degrees of freedom is the default setting. However, if one carries out a molecular simulation in an external field, one needs to ensure that degrees of freedom are changed from this default setting to 3N, as in an external field the velocity of the center of mass can change. Using the correct degrees of freedom is important in calculating the temperature and in some algorithms to simulate at constant temperature.
For sufficiently large systems, the difference between 3N and 3N-3 is negligible in the way. However, there are systems in which the comparison with experimental data requires molecular dynamics simulations of a small number of particles. In this work, we illustrate the effect of an incorrect setting of degrees of freedom in molecular dynamic simulations studying the diffusion properties of guest molecules in nanoporous materials. We show that previously published results have reported a surprising diffusion dependence on the loading, which could be traced back to an incorrect setting of the degrees of freedom. As the correct settings are convoluted and counter-intuitive in some of the most commonly used molecular dynamics programs, we carried out a systematic study on the consequences of the various commonly used (incorrect) settings. Our conclusion is that for systems smaller than 50 particles the results are most likely unreliable as these are either performed at an incorrect temperature or the temperature is incorrectly used in some of the results.
Furthermore, a novel and efficient method to calculate diffusion coefficients of guest molecules into nanoporous materials at zero loading conditions is introduced.
DOI: 10.24435/materialscloud:xn-g0
title: Distortion mode anomalies in bulk PrNiO3: Illustrating the potential of symmetry-adapted distortion mode analysis for the study of phase transitions

description: The origin of the metal-to-insulator transition (MIT) in RNiO3 perovskites with R = trivalent 4 f ion has challenged the condensed matter research community for almost three decades. A drawback for progress in this direction has been the lack of studies combining physical properties and accurate structural data covering the full nickelate phase diagram. Here we focus on a small region close to the itinerant limit (R = Pr, 1.5 K < T < 300 K), where we investigate the gap opening and the simultaneous emergence of charge order in PrNiO3. We combine electrical resistivity, magnetization, and heat capacity measurements with high-resolution neutron and synchrotron x-ray powder diffraction data that, in contrast to previous studies, we analyze in terms of symmetry-adapted distortion modes. Such analysis allow us to identify the contribution of the different modes to the global distortion in a broad temperature range. Moreover, it shows that the structural changes at the MIT, traditionally described in terms of the evolution of the interatomic distances and angles, appear as abrupt increases of all nonzero mode amplitudes at TMIT = TN ∼ 130 K accompanied by the appearance of new modes below this temperature. A further interesting observation is the existence of a nearly perfect linear correlation between the amplitude of the breathing mode associated to the charge order and the staggered magnetization below the MIT. Our data also uncover a previously unnoticed anomaly at T ∗ ∼ 60 K (∼0.4 × TMIT), clearly visible in the electrical resistivity, lattice parameters and some mode amplitudes. Since phase coexistence is only observed in a small temperature region around TMIT (∼±10 K), these observations suggest the existence of a hidden symmetry in the insulating phase. We discuss some possible origins, among them the theoretically predicted existence of polar distortions induced by the noncentrosymmetric magnetic order [Perez-Mato et al., J. Phys.: Condens. Matter 28, 286001 (2016); Giovanetti et al., Phys. Rev. Lett. 103, 156401 (2009)].
DOI: 10.24435/materialscloud:bk-18
title: Record removed

description: The uploaded data of this record are associated with an unpublished work and are not intended to be published.
DOI: 10.24435/materialscloud:jb-ys
title: On the effects of the degrees of freedom on calculating diffusion properties in nanoporous materials

description: If one carries out a molecular simulation of N particles using periodic boundary conditions, linear momentum is conserved and hence the number of degrees of freedom is set to 3N-3. In most programs, this number of degrees of freedom is the default setting. However, if one carries out a molecular simulation in an external field, one needs to ensure that degrees of freedom are changed from this default setting to 3N, as in an external field the velocity of the center of mass can change. Using the correct degrees of freedom is important in calculating the temperature and in some algorithms to simulate at constant temperature.
For sufficiently large systems, the difference between 3N and 3N-3 is negligible in the way. However, there are systems in which the comparison with experimental data requires molecular dynamics simulations of a small number of particles. In this work, we illustrate the effect of an incorrect setting of degrees of freedom in molecular dynamic simulations studying the diffusion properties of guest molecules in nanoporous materials. We show that previously published results have reported a surprising diffusion dependence on the loading, which could be traced back to an incorrect setting of the degrees of freedom. As the correct settings are convoluted and counter-intuitive in some of the most commonly used molecular dynamics programs, we carried out a systematic study on the consequences of the various commonly used (incorrect) settings. Our conclusion is that for systems smaller than 50 particles the results are most likely unreliable as these are either performed at an incorrect temperature or the temperature is incorrectly used in some of the results.
Furthermore, a novel and efficient method to calculate diffusion coefficients of guest molecules into nanoporous materials at zero loading conditions is introduced.
DOI: 10.24435/materialscloud:24-kx
title: Record removed

description: Retracted following request from the author.
DOI: 10.24435/materialscloud:z6-2j
title: Synchronized crystallization in tin-lead perovskite solar cells

description: Tin-lead halide perovskites with a bandgap near 1.2 electron-volt hold great promise for thin-film photovoltaics. However, the film quality of solution-processed Sn-Pb perovskites is compromised by the asynchronous crystallization behavior between Sn and Pb components, where the crystallization of Sn-based perovskites tends to occur faster than that of Pb. Here we show that the rapid crystallization of Sn is rooted in its stereochemically active lone pair, which impedes coordination between the metal ion and Lewis base ligands in the perovskite precursor. From this perspective, we introduce a noncovalent binding agent targeting the open metal site of coordinatively unsaturated Sn(II) solvates, thereby synchronizing crystallization kinetics and homogenizing Sn-Pb alloying. The resultant single-junction Sn-Pb perovskite solar cells achieve a certified power conversion efficiency of 24.13 per cent. The encapsulated device retains 90 per cent of the initial efficiency after 795 hours of maximum power point operation under simulated one-sun illumination. 
We conducted DFT and AIMD simulations to study the structure and interactions of metal iodide-solvent ligand complexes. This archive contains the optimized atomic coordinates of PbI2/SnI2-ligands complexes and the initial and final configurations of AIMD trajectories.
DOI: 10.24435/materialscloud:7w-d5
title: Record removed

description: This record was removed upon request from the authors who had identified errors in it.
DOI: 10.24435/materialscloud:e6-jq
title: Record removed

description: This record was removed upon request from the authors who had identified errors in it.
DOI: 10.5281/zenodo.15728764
title: Code outputs and figures from "Efficient high-resolution refinement in cryo-EM with stochastic gradient descent"

description: Code outputs and figures for the numerical experiments on preconditioned SGD for cryo-EM reconstruction for reproducing the results in the article:



Efficient high-resolution refinement in cryo-EM with stochastic gradient descent.

Bogdan Toader, Marcus A. Brubaker, Roy R. Lederman

Acta Crystallographica Section D, 2025


The outputs are obtained by running the Jupyter notebooks in the notebooks/preconditioned_sgd directory in the GitHub repository (release v0.2):



https://github.com/bogdantoader/simplecryoem


The particle images used for these experiments can be downloaded from EMPIAR-10076 and require inverting the contrast. The file containing the pose variables and CTF parameters is the particles_file/my_particles_8.star file in the attached archive.
DOI: 10.5281/zenodo.15728813
title: The use of carbogen for interruption of febrile seizures - the randomized controlled CARDIF trial => raw data

description: Title: Data from „The use of carbogen for interruption of febrile seizures - the randomized controlled CARDIF trial“ (2025)

Description: This dataset contains anonymized participant-level data from the registered trial: CARbon DIoxide for the treatment of Febrile seizures (CARDIF)". This dataset contains de-identified participant-level data from 95 patients. All 33 dataset variables are listed and decribed in a data dictionary.

Clinical trial registration: ClinicalTrials.gov | NCT01370044 ; EudraCT 2011-001403-12

Files and Format: DATA in XLS and CSV format + README.txt + DATA_DICTIONARY.CSV

Authors: Claudia Weiss, Alice Hucko, Stephanie Müller-Ohlraun, Stefanie Märschenz, Peter Martus, Dietmar Schmitz, Markus Schuelke

License: CC BY 4.0

Related publications:

Study protocol: [https://doi.org/10.1186/1479-5876-11-157]

Preprint, results containing publication: [https://doi.org/10.1101/2025.04.26.25326501]
DOI: 10.5281/zenodo.15728814
title: The use of carbogen for interruption of febrile seizures - the randomized controlled CARDIF trial => raw data

description: Title: Data from „The use of carbogen for interruption of febrile seizures - the randomized controlled CARDIF trial“ (2025)

Description: This dataset contains anonymized participant-level data from the registered trial: CARbon DIoxide for the treatment of Febrile seizures (CARDIF)". This dataset contains de-identified participant-level data from 95 patients. All 33 dataset variables are listed and decribed in a data dictionary.

Clinical trial registration: ClinicalTrials.gov | NCT01370044 ; EudraCT 2011-001403-12

Files and Format: DATA in XLS and CSV format + README.txt + DATA_DICTIONARY.CSV

Authors: Claudia Weiss, Alice Hucko, Stephanie Müller-Ohlraun, Stefanie Märschenz, Peter Martus, Dietmar Schmitz, Markus Schuelke

License: CC BY 4.0

Related publications:

Study protocol: [https://doi.org/10.1186/1479-5876-11-157]

Preprint, results containing publication: [https://doi.org/10.1101/2025.04.26.25326501]
DOI: 10.5281/zenodo.14017756
title: Code outputs and figures from "Efficient high-resolution refinement in cryo-EM with stochastic gradient descent"

description: Code outputs and figures for the numerical experiments on preconditioned SGD for cryo-EM reconstruction for reproducing the results in the article:



Efficient high-resolution refinement in cryo-EM with stochastic gradient descent.

Bogdan Toader, Marcus A. Brubaker, Roy R. Lederman

Acta Crystallographica Section D, 2025


The outputs are obtained by running the Jupyter notebooks in the notebooks/preconditioned_sgd directory in the GitHub repository (release v0.2):



https://github.com/bogdantoader/simplecryoem


The particle images used for these experiments can be downloaded from EMPIAR-10076 and require inverting the contrast. The file containing the pose variables and CTF parameters is the particles_file/my_particles_8.star file in the attached archive.
DOI: 10.15468/7cjx65
title: Herbarium UGDA - Bryophyta Collection UGDA-B

description: Data on bryophyte specimens of the Herbarium Universitatis Gedanensis (UGDA). Current GBIF distributed data include c. 15 000 specimens at the collections. The collection represent specimens from Poland, especially from Pomerania.
DOI: 10.6084/m9.figshare.29378897
title: First Woman Rhodes Fellow. Rhodes Trust Oral History ProjectOral History Project pageem

description: This interview is about the impact that the Rhodes Fellowship had on my life as a scholar, research that began in 1969 and continues to this day. My first book on <i>Giorgione, the Painter of Poetic Brevity</i>, was published in1997 and my next book as editor and contributor is: <i>Giorgione, Dante and the Sydney Incunable</i>, to be published by Megunyah, in December 2025, following a dramatic discovery in Sydney.
DOI: 10.15468/dl.fztz92
title: Occurrence Download

description: A dataset containing 2886 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Plantago aristata Michx.",
 "Year 2000-2025"
 ]
}

 The dataset includes 2886 records from 79 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067094-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.6084/m9.figshare.29378897.v1
title: First Woman Rhodes Fellow. Rhodes Trust Oral History ProjectOral History Project pageem

description: This interview is about the impact that the Rhodes Fellowship had on my life as a scholar, research that began in 1969 and continues to this day. My first book on <i>Giorgione, the Painter of Poetic Brevity</i>, was published in1997 and my next book as editor and contributor is: <i>Giorgione, Dante and the Sydney Incunable</i>, to be published by Megunyah, in December 2025, following a dramatic discovery in Sydney.
DOI: 10.5281/zenodo.14867722
title: Reconstitution of BNIP3/NIX-mitophagy initiation reveals hierarchical flexibility of the autophagy machinery

description: Selective autophagy is a lysosomal degradation pathway that is critical for maintaining cellular homeostasis by disposing of harmful cellular material. While the mechanisms by which soluble cargo receptors recruit the autophagy machinery are becoming increasingly clear, the principles governing how organelle-localized transmembrane cargo receptors initiate selective autophagy remain poorly understood. Here, we demonstrate that transmembrane cargo receptors can initiate autophagosome biogenesis not only by recruiting the upstream FIP200/ULK1 complex but also via a WIPI-ATG13 complex. This latter pathway is employed by the BNIP3/NIX receptors to trigger mitophagy. Additionally, other transmembrane mitophagy receptors, including FUNDC1 and BCL2L13, exclusively use the FIP200/ULK1 complex, while FKBP8 and the ER-phagy receptor TEX264 are capable of utilising both pathways to initiate autophagy. Our study defines the molecular rules for initiation by transmembrane cargo receptors, revealing remarkable flexibility in the assembly and activation of the autophagy machinery, with significant implications for therapeutic interventions.