cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.14394500.v1
title: Temperature-dependent electronic structure of bixbyite α-Mn<sub>2</sub>O<sub>3</sub> and the importance of a subtle structural change on oxygen electrocatalysis

description: Bixbyite α-Mn<sub>2</sub>O<sub>3</sub> is an inexpensive Earth-abundant mineral that can be used to drive both oxygen evolution (OER) and oxygen reduction reactions (ORR) in alkaline conditions. It possesses a subtle orthorhombic → cubic phase change near room temperature that suppresses Jahn–Teller distortions and presents a unique opportunity to study how atomic structure affects the electronic structure and catalytic activity at a temperature range that is easily accessible in OER/ORR experiments. Previously, we observed that heat-treated α-Mn<sub>2</sub>O<sub>3</sub> had a better performance as a bifunctional catalyst in the oxygen evolution (OER) and oxygen reduction reactions (ORR) (<i>Dalton Trans</i>. 2016, 45, 18,494–18,501). We hypothesized that heat-treatment pinned the material into a more electrochemically active cubic phase. In this manuscript, we use high-resolution X-ray diffraction to collect the temperature-dependent structures of α-Mn<sub>2</sub>O<sub>3</sub>, and then input them into ab initio calculations. The electronic structure calculations indicate that the orthorhombic → cubic phase transition causes the Mn 3<i>d</i> and O 2<i>p</i> bands to overlap and mix covalently, transforming α-Mn<sub>2</sub>O<sub>3</sub> from a semiconductor to a semimetal. This subtle change in structure also modifies Mn-O-Mn bond distances, which may improve the activity of the material in oxygen electrochemistry. OER and ORR experiments were performed using the same electrode at various temperatures. They show a jump in the exchange current density near the phase change temperature, demonstrating the higher activity of the cubic phase.
DOI: 10.6084/m9.figshare.15074207
title: Waterproof, thin, high-performance pressure sensors-hand drawing for underwater wearable applications

description: Wearable sensors, especially pressure sensors, have become an indispensable part of life when reflecting human interactions and surroundings. However, the difficulties in technology and production-cost still limit their applicability in the field of human monitoring and healthcare. Herein, we propose a fabrication method with flexible, waterproof, thin, and high-performance circuits – based on hand-drawing for pressure sensors. The shape of the sensor is drawn on the pyralux film without assistance from any designing software and the wet-tissues coated by CNTs act as a sensing layer. Such sensor showed a sensitivity (~0.2 kPa<sup>−1</sup>) while ensuring thinness (~0.26 mm) and flexibility for touch detection or breathing monitoring. More especially, our sensor is waterproof for underwater wearable applications, which is a drawback of conventional paper-based sensors. Its outstanding capability is demonstrated in a real application when detecting touch actions to control a phone, while the sensor is dipped underwater. In addition, by leveraging machine learning technology, these touch actions were processed and classified to achieve highly accurate monitoring (up to 94%). The available materials, easy fabrication techniques, and machine learning algorithms are expected to bring significant contributions to the development of hand-drawing sensors in the future.
DOI: 10.6084/m9.figshare.16602012.v1
title: Atomistic theory of thermally activated magnetization processes in Nd<sub>2</sub>Fe<sub>14</sub>B permanent magnet

description: To study the temperature dependence of magnetic properties of permanent magnets, methods of treating the thermal fluctuation causing the thermal activation phenomena must be established. To study finite-temperature properties quantitatively, we need atomistic energy information to calculate the canonical distribution. In the present review, we report our recent studies on the thermal properties of the Nd<sub>2</sub>Fe<sub>14</sub>B magnet and the methods of studying them. We first propose an atomistic Hamiltonian and show various thermodynamic properties, for example, the temperature dependences of the magnetization showing a spin reorientation transition, the magnetic anisotropy energy, the domain wall profiles, the anisotropy of the exchange stiffness constant, and the spectrum of ferromagnetic resonance. The effects of the dipole–dipole interaction (DDI) in large grains are also presented. In addition to these equilibrium properties, the temperature dependence of the coercivity of a single grain was studied using the stochastic Landau-Lifshitz-Gilbert equation and also by the analysis of the free energy landscape, which was obtained by Monte Carlo simulation. The upper limit of coercivity at room temperature was found to be about 3 T at room temperature. The coercivity of a polycrystalline magnet, that is, an ensemble of interactinve grains, is expected to be reduced further by the effects of the grain boundary phase, which is also studied. Surface nucleation is a key ingredient in the domain wall depinning process. Finally, we study the effect of DDI among grains and also discuss the distribution of properties of grains from the viewpoint of first-order reversal curve.
DOI: 10.6084/m9.figshare.16602012
title: Atomistic theory of thermally activated magnetization processes in Nd<sub>2</sub>Fe<sub>14</sub>B permanent magnet

description: To study the temperature dependence of magnetic properties of permanent magnets, methods of treating the thermal fluctuation causing the thermal activation phenomena must be established. To study finite-temperature properties quantitatively, we need atomistic energy information to calculate the canonical distribution. In the present review, we report our recent studies on the thermal properties of the Nd<sub>2</sub>Fe<sub>14</sub>B magnet and the methods of studying them. We first propose an atomistic Hamiltonian and show various thermodynamic properties, for example, the temperature dependences of the magnetization showing a spin reorientation transition, the magnetic anisotropy energy, the domain wall profiles, the anisotropy of the exchange stiffness constant, and the spectrum of ferromagnetic resonance. The effects of the dipole–dipole interaction (DDI) in large grains are also presented. In addition to these equilibrium properties, the temperature dependence of the coercivity of a single grain was studied using the stochastic Landau-Lifshitz-Gilbert equation and also by the analysis of the free energy landscape, which was obtained by Monte Carlo simulation. The upper limit of coercivity at room temperature was found to be about 3 T at room temperature. The coercivity of a polycrystalline magnet, that is, an ensemble of interactinve grains, is expected to be reduced further by the effects of the grain boundary phase, which is also studied. Surface nucleation is a key ingredient in the domain wall depinning process. Finally, we study the effect of DDI among grains and also discuss the distribution of properties of grains from the viewpoint of first-order reversal curve.
DOI: 10.6084/m9.figshare.14406950.v1
title: Control of anisotropic conduction of carbon nanotube sheets and their use as planar-type thermoelectric conversion materials

description: The large anisotropic thermal conduction of a carbon nanotube (CNT) sheet that originates from the in-plane orientation of one-dimensional CNTs is disadvantageous for thermoelectric conversion using the Seebeck effect since the temperature gradient is difficult to maintain in the current flow direction. To control the orientation of the CNTs, polymer particles are introduced as orientation aligners upon sheet formation by vacuum filtration. The thermal conductivities in the in-plane direction decrease as the number of polymer particles in the sheet increases, while that in the through-plane direction increases. Consequently, a greater temperature gradient is observed for the anisotropy-controlled CNT sheet as compared to that detected for the CNT sheet without anisotropy control when a part of the sheet is heated, which results in a higher power density for the planar-type thermoelectric device. These findings are quite useful for the development of flexible and wearable thermoelectric batteries using CNT sheets.
DOI: 10.6084/m9.figshare.16552641
title: Highly flexible Ag nanowire network covered by a graphene oxide nanosheet for high-performance flexible electronics and anti-bacterial applications

description: We investigated a flexible and transparent conductive electrode (FTCE) based on Ag nanowires (AgNWs) and a graphene oxide (GO) nanosheet and fabricated through a simple and cost-effective spray coating method. The AgNWs/GO hybrid FTCE was optimized by adjusting the nozzle-to-substrate distance, spray speed, compressor pressure, and volume of the GO solution. The optimal AgNWs/GO hybrid FTCE has a high transmittance of 88% at a wavelength of 550 nm and a low sheet resistance of 20 Ohm/square. We demonstrate the presence of the GO nanosheet on the AgNWs through Raman spectroscopy. Using scanning electron microscopy and atomic force microscopy, we confirmed that the nanosheet acted as a conducting bridge between AgNWs and improved the surface morphology and roughness of the electrode. Effective coverage by the GO sheet improved the conductivity of the AgNWs electrode Effective coverage of the GO sheet improved conductivity of the AgNWs electrode with minimum degradation of optical and mechanical properties. Flexible thin film heater (TFH) and electroluminescent (EL) devices fabricated on AgNWs/GO hybrid FTCEs showed better performance than devices on bare AgNWs electrodes due to lower sheet resistance and uniform conductivity. In addition, an AgNWs/GO electrode layer on a facial mask acts as a self-heating and antibacterial coating. A facial mask with an AgNWs/GO electrode showed a bacteriostatic reduction rate of 99.7 against <i>Staphylococcus aureus</i> and <i>Klebsiella pneumonia</i>.
DOI: 10.6084/m9.figshare.16552641.v1
title: Highly flexible Ag nanowire network covered by a graphene oxide nanosheet for high-performance flexible electronics and anti-bacterial applications

description: We investigated a flexible and transparent conductive electrode (FTCE) based on Ag nanowires (AgNWs) and a graphene oxide (GO) nanosheet and fabricated through a simple and cost-effective spray coating method. The AgNWs/GO hybrid FTCE was optimized by adjusting the nozzle-to-substrate distance, spray speed, compressor pressure, and volume of the GO solution. The optimal AgNWs/GO hybrid FTCE has a high transmittance of 88% at a wavelength of 550 nm and a low sheet resistance of 20 Ohm/square. We demonstrate the presence of the GO nanosheet on the AgNWs through Raman spectroscopy. Using scanning electron microscopy and atomic force microscopy, we confirmed that the nanosheet acted as a conducting bridge between AgNWs and improved the surface morphology and roughness of the electrode. Effective coverage by the GO sheet improved the conductivity of the AgNWs electrode Effective coverage of the GO sheet improved conductivity of the AgNWs electrode with minimum degradation of optical and mechanical properties. Flexible thin film heater (TFH) and electroluminescent (EL) devices fabricated on AgNWs/GO hybrid FTCEs showed better performance than devices on bare AgNWs electrodes due to lower sheet resistance and uniform conductivity. In addition, an AgNWs/GO electrode layer on a facial mask acts as a self-heating and antibacterial coating. A facial mask with an AgNWs/GO electrode showed a bacteriostatic reduction rate of 99.7 against <i>Staphylococcus aureus</i> and <i>Klebsiella pneumonia</i>.
DOI: 10.6084/m9.figshare.14406950
title: Control of anisotropic conduction of carbon nanotube sheets and their use as planar-type thermoelectric conversion materials

description: The large anisotropic thermal conduction of a carbon nanotube (CNT) sheet that originates from the in-plane orientation of one-dimensional CNTs is disadvantageous for thermoelectric conversion using the Seebeck effect since the temperature gradient is difficult to maintain in the current flow direction. To control the orientation of the CNTs, polymer particles are introduced as orientation aligners upon sheet formation by vacuum filtration. The thermal conductivities in the in-plane direction decrease as the number of polymer particles in the sheet increases, while that in the through-plane direction increases. Consequently, a greater temperature gradient is observed for the anisotropy-controlled CNT sheet as compared to that detected for the CNT sheet without anisotropy control when a part of the sheet is heated, which results in a higher power density for the planar-type thermoelectric device. These findings are quite useful for the development of flexible and wearable thermoelectric batteries using CNT sheets.
DOI: 10.5281/zenodo.6123973
title: Dataset: A multi-label classifier for predicting the most appropriate instrumental method for the analysis of contaminants of emerging concern

description: NORMAN Suspect List Exchange was used for the generation of the dataset. Datasets with clear label (LC or GC) were used. More specifically, we used S3 NORMANCT15, which contains a list of compounds that were detected in surface water from the Danube River in a pan-European collaborative trial employing both GC-HRMS and LC-HRMS. Moreover, the GC and LC target list were used by the following two institutes: National and Kapodistrian University of Athens (NKUA) and Helmholtz Centre for Environmental Research (UFZ). S21 UATHTARGETS is the LC target list of NKUA, S65 UATHTARGETSGC is the GC target list of NKUA and S53 UFZWANATARG contains the LC and GC target list of UFZ. Finally, two GC target lists (S51 WRIGCHRMS and S70 EISUSGCEIMS) were used. These lists contain GC substance lists and were provided by two Slovak institutes, the Water Research Institute (WRI) and Environmental Institute. The aforementioned compound lists were merged together to form a labelled dataset. The SMILES were used to calculate 1446 molecular descriptors. 1446 descriptors were produced by PaDEL-descriptor, logP was produced by JRgui and boiling point by USEPA ECOSAR. The dataset is used in the publication: "A multi-label classifier for predicting the most appropriate instrumental method for the analysis of contaminants of emerging concern" authored by Nikiforos Alygizakis, Vasileios Konstantakos, Grigoris Bouziotopoulos , Evangelos Kormentzas, Jaroslav Slobodnik and Nikolaos S. Thomaidis Github repository: https://github.com/nalygizakis/LCvsGC
DOI: 10.5281/zenodo.6123972
title: Dataset: A multi-label classifier for predicting the most appropriate instrumental method for the analysis of contaminants of emerging concern

description: NORMAN Suspect List Exchange was used for the generation of the dataset. Datasets with clear label (LC or GC) were used. More specifically, we used S3 NORMANCT15, which contains a list of compounds that were detected in surface water from the Danube River in a pan-European collaborative trial employing both GC-HRMS and LC-HRMS. Moreover, the GC and LC target list were used by the following two institutes: National and Kapodistrian University of Athens (NKUA) and Helmholtz Centre for Environmental Research (UFZ). S21 UATHTARGETS is the LC target list of NKUA, S65 UATHTARGETSGC is the GC target list of NKUA and S53 UFZWANATARG contains the LC and GC target list of UFZ. Finally, two GC target lists (S51 WRIGCHRMS and S70 EISUSGCEIMS) were used. These lists contain GC substance lists and were provided by two Slovak institutes, the Water Research Institute (WRI) and Environmental Institute. The aforementioned compound lists were merged together to form a labelled dataset. The SMILES were used to calculate 1446 molecular descriptors. 1446 descriptors were produced by PaDEL-descriptor, logP was produced by JRgui and boiling point by USEPA ECOSAR. The dataset is used in the publication: "A multi-label classifier for predicting the most appropriate instrumental method for the analysis of contaminants of emerging concern" authored by Nikiforos Alygizakis, Vasileios Konstantakos, Grigoris Bouziotopoulos , Evangelos Kormentzas, Jaroslav Slobodnik and Nikolaos S. Thomaidis Github repository: https://github.com/nalygizakis/LCvsGC
DOI: 10.5281/zenodo.6123805
title: Functional and structural impairment of small nerve fibers in patients suffering from hypermobile Ehlers Danlos Syndrome/Hypermobility Spectrum Disorder

description: In this retrospective chart extraction from 79 hEDS/HSD patients referred to a pain center due to neuropathic pain or dysautonomia, both functional (Quantitative Sensory Testing (QST), N=79) and structural (IENFD, N=69) evaluations of small nerve fibers were analyzed in combination with clinical data and standardized questionnaires.
DOI: 10.5281/zenodo.6123804
title: Functional and structural impairment of small nerve fibers in patients suffering from hypermobile Ehlers Danlos Syndrome/Hypermobility Spectrum Disorder

description: In this retrospective chart extraction from 79 hEDS/HSD patients referred to a pain center due to neuropathic pain or dysautonomia, both functional (Quantitative Sensory Testing (QST), N=79) and structural (IENFD, N=69) evaluations of small nerve fibers were analyzed in combination with clinical data and standardized questionnaires.
DOI: 10.5281/zenodo.6124172
title: Raw Data and Video of: "A Novel Device Decoupling Tactile Slip and Hand Motion in Reaching Tasks: The HaptiTrack Device"

description: Hand reaching is a complex task that requires the integration of multiple sensory information from muscle, joints and the skin, and an internal model of the motor command. Recent studies in neuroscience highlighted the important role of touch for the control of hand movement while reaching for a target. In this article, present a novel device, the HaptiTrack device, to physically decouple tactile slip motion and hand movements. The new device generates precisely controlled 2D motion of a contact plate, measures contact forces, and provides hand and finger tracking through an external tracking system. By means of a control algorithm described in this manuscript, the velocity of tactile slip can be changed independently from the velocity of the hand sliding on the device's surface. Due to these multiple features, the device can be a powerful tool for the evaluation of tactile sense during hand reaching movements in healthy and pathological conditions. The video shows the device in four different gain conditions along the x and the y axis. The PDF shows scatterplot of the actual tactile-tool position versus the required tactile-tool position, for each axis.
description: The data and videos refer to the following journal article: S. Ciotti, C. P. Ryan, M. Bianchi, F. Lacquaniti and A. Moscatelli, "A Novel Device Decoupling Tactile Slip and Hand Motion in Reaching Tasks: The HaptiTrack Device," in IEEE Transactions on Haptics, vol. 14, no. 2, pp. 248-253, 1 April-June 2021, doi: 10.1109/TOH.2021.3075024.
DOI: 10.5281/zenodo.6124171
title: Raw Data and Video of: "A Novel Device Decoupling Tactile Slip and Hand Motion in Reaching Tasks: The HaptiTrack Device"

description: Hand reaching is a complex task that requires the integration of multiple sensory information from muscle, joints and the skin, and an internal model of the motor command. Recent studies in neuroscience highlighted the important role of touch for the control of hand movement while reaching for a target. In this article, present a novel device, the HaptiTrack device, to physically decouple tactile slip motion and hand movements. The new device generates precisely controlled 2D motion of a contact plate, measures contact forces, and provides hand and finger tracking through an external tracking system. By means of a control algorithm described in this manuscript, the velocity of tactile slip can be changed independently from the velocity of the hand sliding on the device's surface. Due to these multiple features, the device can be a powerful tool for the evaluation of tactile sense during hand reaching movements in healthy and pathological conditions. The video shows the device in four different gain conditions along the x and the y axis. The PDF shows scatterplot of the actual tactile-tool position versus the required tactile-tool position, for each axis.
description: The data and videos refer to the following journal article: S. Ciotti, C. P. Ryan, M. Bianchi, F. Lacquaniti and A. Moscatelli, "A Novel Device Decoupling Tactile Slip and Hand Motion in Reaching Tasks: The HaptiTrack Device," in IEEE Transactions on Haptics, vol. 14, no. 2, pp. 248-253, 1 April-June 2021, doi: 10.1109/TOH.2021.3075024.
DOI: 10.5281/zenodo.6124258
title: msd-errors - Data for the LLZO figure

description: Data for the figure showing the diffusion and Arrhenius plots for a short simulation of LLZO. <br><br>Created using showyourwork from this GitHub repo.<br>
DOI: 10.34740/kaggle/dsv/3196941
title: Mahanagar Yatayat Dataset
DOI: 10.5287/bodleian:kz6vbbvky
title: Localized hypermutation drives the evolution of colistin heteroresistance
DOI: 10.6084/m9.figshare.17694158
title: Metadata record for: Large scale dataset of electronic charge density of cubic inorganic materials from DFT calculations

description: This dataset contains key characteristics about the data described in the Data Descriptor Large scale dataset of electronic charge density of cubic inorganic materials from DFT calculations. <br> Contents: <br> 1. human readable metadata summary table in CSV format 2. machine readable metadata file in JSON format
DOI: 10.6084/m9.figshare.17313236
title: Metadata record for: Zeo-1: A Computational Data Set of Zeolite Structures

description: This dataset contains key characteristics about the data described in the Data Descriptor Zeo-1: A Computational Data Set of Zeolite Structures. <br> Contents: <br> 1. human readable metadata summary table in CSV format 2. machine readable metadata file in JSON format
DOI: 10.15151/esrf-dc-701234475
title: Lentinus similis AA9 (A) LPMO serial synchrotron crystallography (SSX) data set.

description: Lentinus similis AA9 (A) LPMO serial synchrotron crystallography (SSX) data set collected using the 'mesh and collect' routine on ESRF ID29 beam line.
DOI: 10.25505/fiz.icsd.cc1xhzyb
title: CSD 1773043: Experimental Crystal Structure Determination

description: Related Article: M.S. Wickleder|1999|Z.Anorg.Allg.Chem.|625|11|doi:10.1002/(SICI)1521-3749(199901)625:1<11::AID-ZAAC11>3.0.CO;2-W
DOI: 10.5281/zenodo.6124548
title: msd-errors - Data for the LLZO figure

description: Data for the figure showing the diffusion and Arrhenius plots for a short simulation of LLZO. <br><br>Created using showyourwork from this GitHub repo.<br>
DOI: 10.5067/zcavygshg3am
title: OCO-2 Level 2 spatially ordered geolocated retrievals screened using the A-band Preprocessor, Retrospective Processing V10r
DOI: 10.5281/zenodo.5750185
title: Data from PV module energy rating standard IEC 61853-3 intercomparison

description: This is the data from PV module energy rating standard IEC 61853-3 intercomparison. Details can be found in: M. R. Vogt, S. Riechelmann, A. M. Gracia-Amillo, A. Driesse, A. Kokka, K. Maham, P. Kärhä, R. Kenny, C. Schinke, K. Bothe, J. C. Blakesley, E. Music, F. Plag, G. Friesen, G. Corbellini, N. Riedel-Lyngskær, R. Valckenborg, M. Schweiger, W. Herrmann, „PV module energy rating standard IEC 61853-3 intercomparison and best practice guidelines for implementation and validation”, accepted IEEE JPV. DOI (identifier) 10.1109/JPHOTOV.2021.3135258
description: This research was supported by: EMPIR European Union (EU) Horizon 2020 Metrology for emerging PV applications (name of the action) Metro-PV (acronym) 19ENG01 (grant number) European Metrology Programme for Innovation and Research, 10.13039/100014132 (funder ID)