cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.27324115.v1
title: Emerging computational and machine learning methodologies for proton-conducting oxides: materials discovery and fundamental understanding

description: This review presents computational and machine learning methodologies developed during a 5-year research project on proton-conducting oxides. The main goal was to develop methodologies that could assist in materials discovery or provide new insights into complex proton-conducting oxides. Through these methodologies, three new proton-conducting oxides, including both perovskite and non-perovskites, have been discovered. In terms of gaining insights, octahedral tilt/distortions and oxygen affinity are found to play a critical role in determining proton diffusivities and conductivities in doped barium zirconates. Replica exchange Monte Carlo approach has enabled to reveal realistic defect configurations, hydration behavior, and their temperature dependence in oxides. Our approach ‘Materials discovery by interpretation’, which integrates new insights or tendencies obtained from computations and experiments to sequential explorations of materials, has also identified perovskites that exhibit proton conductivity exceeding 0.01 S/cm and high chemical stability at 300 ∘C. This review presents new computational and machine learning methodologies that identified three new proton-conducting oxides and two fast proton conductors. It also provides new insights into hydration, proton diffusion, and proton conduction.
DOI: 10.5517/cc1056x9
title: CCDC 928540: Experimental Crystal Structure Determination

description: Related Article: Subhashree P. Dash,  Sagarika Pasayat,  Saswati Bhakat,  Satabdi Roy,  Rupam Dinda,  Edward R. T. Tiekink,  Subhadip Mukhopadhyay,  Sujit K. Bhutia,  Manasi R. Hardikar,  Bimba N. Joshi,  Yogesh P. Patil,  and M. Nethaji|2013|Inorg.Chem.|52|14096|doi:10.1021/ic401866x
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/ccymn7f
title: CCDC 882825: Experimental Crystal Structure Determination

description: Related Article: Rossana Galassi,  Simone Ricci,  Alfredo Burini,  Alceo Macchioni,  Luca Rocchigiani,  Fabio Marmottini,  Sammer M. Tekarli,  Vladimir N. Nesterov,  and Mohammad A. Omary|2013|Inorg.Chem.|52|14124|doi:10.1021/ic401948p
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.25151417
title: Ion-pairing assemblies of π-extended anion-responsive organoplatinum complexes

description: Pt<sup>II</sup> complexes of π-extended dipyrrolyldiketones were synthesized as anion-responsive π-electronic molecules. The dipyrrolyldiketone Pt<sup>II</sup> complexes exhibited red-shifted absorption and photoluminescence properties. In the solid state, [1 + 1]-type anion complexes formed charge-by-charge ion-pairing assemblies when combined with countercations. Detailed theoretical studies of the packing structures revealed favorable interactions between the planar anion complexes and π-electronic cations. Pt<sup>II</sup> complexes of π-extended dipyrrolyldiketones, introducing arylethynyl substituents, in the form of anion complexes exhibited the formation of charge-by-charge assemblies with π-electronic cations via <sup><i>i</i></sup>π–<sup><i>i</i></sup>π interactions.
DOI: 10.6084/m9.figshare.25151417.v2
title: Ion-pairing assemblies of π-extended anion-responsive organoplatinum complexes

description: Pt<sup>II</sup> complexes of π-extended dipyrrolyldiketones were synthesized as anion-responsive π-electronic molecules. The dipyrrolyldiketone Pt<sup>II</sup> complexes exhibited red-shifted absorption and photoluminescence properties. In the solid state, [1 + 1]-type anion complexes formed charge-by-charge ion-pairing assemblies when combined with countercations. Detailed theoretical studies of the packing structures revealed favorable interactions between the planar anion complexes and π-electronic cations. Pt<sup>II</sup> complexes of π-extended dipyrrolyldiketones, introducing arylethynyl substituents, in the form of anion complexes exhibited the formation of charge-by-charge assemblies with π-electronic cations via <sup><i>i</i></sup>π–<sup><i>i</i></sup>π interactions.
DOI: 10.6084/m9.figshare.26780115
title: First-principles calculations on dislocations in MgO

description: While ceramic materials are widely used in our society, their understanding of the plasticity is not fully understood. MgO is one of the prototypical ceramics, extensively investigated experimentally and theoretically. However, there is still controversy over whether edge or screw dislocations glide more easily. In this study, we directly model the atomic structures of the dislocation cores in MgO based on the first-principles calculations and estimate the Peierls stresses. Our results reveal that the screw dislocation on the primary slip system exhibits a smaller Peierls stress than the edge dislocation. The tendency is not consistent with metals, but rather with TiN, suggesting a characteristic inherent to rock-salt type materials. Performing highly accurate computational methods – specifically, a combination of direct atomic modeling and first-principles calculations – to estimate the Peierls stresses of MgO.
DOI: 10.6084/m9.figshare.26780115.v2
title: First-principles calculations on dislocations in MgO

description: While ceramic materials are widely used in our society, their understanding of the plasticity is not fully understood. MgO is one of the prototypical ceramics, extensively investigated experimentally and theoretically. However, there is still controversy over whether edge or screw dislocations glide more easily. In this study, we directly model the atomic structures of the dislocation cores in MgO based on the first-principles calculations and estimate the Peierls stresses. Our results reveal that the screw dislocation on the primary slip system exhibits a smaller Peierls stress than the edge dislocation. The tendency is not consistent with metals, but rather with TiN, suggesting a characteristic inherent to rock-salt type materials. Performing highly accurate computational methods – specifically, a combination of direct atomic modeling and first-principles calculations – to estimate the Peierls stresses of MgO.
DOI: 10.5517/cc11zgm3
title: CCDC 982595: Experimental Crystal Structure Determination

description: Related Article: Jessica N. Boynton,  Jing-Dong Guo,  Fernande Grandjean,  James C. Fettinger,  Shigeru Nagase,  Gary J. Long,  and Philip P. Power|2013|Inorg.Chem.|52|14216|doi:10.1021/ic4021355
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/ccymn8g
title: CCDC 882826: Experimental Crystal Structure Determination

description: Related Article: Rossana Galassi,  Simone Ricci,  Alfredo Burini,  Alceo Macchioni,  Luca Rocchigiani,  Fabio Marmottini,  Sammer M. Tekarli,  Vladimir N. Nesterov,  and Mohammad A. Omary|2013|Inorg.Chem.|52|14124|doi:10.1021/ic401948p
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/cc11z9nz
title: CCDC 982441: Experimental Crystal Structure Determination

description: Related Article: Ulrich Stoeck, Irena Senkovska, Volodymyr Bon, Simon Krause, Stefan Kaskel|2015|Chem.Commun.|51|1046|doi:10.1039/C4CC07920E
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/cc11zgn4
title: CCDC 982596: Experimental Crystal Structure Determination

description: Related Article: Jessica N. Boynton,  Jing-Dong Guo,  Fernande Grandjean,  James C. Fettinger,  Shigeru Nagase,  Gary J. Long,  and Philip P. Power|2013|Inorg.Chem.|52|14216|doi:10.1021/ic4021355
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.27100555
title: Hybrid biofabricated blood vessel for medical devices testing

description: Current <i>in vitro</i> and <i>in vivo</i> tests applied to assess the safety of medical devices retain several limitations, such as an incomplete ability to faithfully recapitulate human features, and to predict the response of human tissues together with non-trivial ethical aspects. We here challenged a new hybrid biofabrication technique that combines bioprinting and Fast Diffusion-induced Gelation strategy to generate a vessel-like structure with the attempt to spatially organize fibroblasts, smooth-muscle cells, and endothelial cells. The introduction of Fast Diffusion-induced Gelation minimizes the endothelial cell mortality during biofabrication and produce a thin endothelial layer with tunable thickness. Cell viability, Von Willebrand factor, and CD31 expression were evaluated on biofabricated tissues, showing how bioprinting and Fast Diffusion-induced Gelation can replicate human vessels architecture and complexity. We then applied biofabricated tissue to study the cytotoxicity of a carbothane catheter under static condition, and to better recapitulate the effect of blood flow, a novel bioreactor named CuBiBox (Customized Biological Box) was developed and introduced in a dynamic modality. Collectively, we propose a novel bioprinted platform for human <i>in vitro</i> biocompatibility testing, predicting the impact of medical devices and their materials on vascular systems, reducing animal experimentation and, ultimately, accelerating time to market. Our study provides an innovative convergence of 3D biofabrication technologies to realize multi-cellularized vessel-like models, as a new tool for <i>in vitro</i> biocompatibility testing of medical devices, minimizing animal experimentation.
DOI: 10.6084/m9.figshare.27100555.v1
title: Hybrid biofabricated blood vessel for medical devices testing

description: Current <i>in vitro</i> and <i>in vivo</i> tests applied to assess the safety of medical devices retain several limitations, such as an incomplete ability to faithfully recapitulate human features, and to predict the response of human tissues together with non-trivial ethical aspects. We here challenged a new hybrid biofabrication technique that combines bioprinting and Fast Diffusion-induced Gelation strategy to generate a vessel-like structure with the attempt to spatially organize fibroblasts, smooth-muscle cells, and endothelial cells. The introduction of Fast Diffusion-induced Gelation minimizes the endothelial cell mortality during biofabrication and produce a thin endothelial layer with tunable thickness. Cell viability, Von Willebrand factor, and CD31 expression were evaluated on biofabricated tissues, showing how bioprinting and Fast Diffusion-induced Gelation can replicate human vessels architecture and complexity. We then applied biofabricated tissue to study the cytotoxicity of a carbothane catheter under static condition, and to better recapitulate the effect of blood flow, a novel bioreactor named CuBiBox (Customized Biological Box) was developed and introduced in a dynamic modality. Collectively, we propose a novel bioprinted platform for human <i>in vitro</i> biocompatibility testing, predicting the impact of medical devices and their materials on vascular systems, reducing animal experimentation and, ultimately, accelerating time to market. Our study provides an innovative convergence of 3D biofabrication technologies to realize multi-cellularized vessel-like models, as a new tool for <i>in vitro</i> biocompatibility testing of medical devices, minimizing animal experimentation.
DOI: 10.5517/cc1150bk
title: CCDC 958127: Experimental Crystal Structure Determination

description: Related Article: Mariusz Molon,  Katharina Dilchert,  Christian Gemel,  Rüdiger W. Seidel,  Julian Schaumann,  and Roland A. Fischer|2013|Inorg.Chem.|52|14275|doi:10.1021/ic4022189
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/cc11z9p0
title: CCDC 982442: Experimental Crystal Structure Determination

description: Related Article: Ulrich Stoeck, Irena Senkovska, Volodymyr Bon, Simon Krause, Stefan Kaskel|2015|Chem.Commun.|51|1046|doi:10.1039/C4CC07920E
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/cc1150cl
title: CCDC 958128: Experimental Crystal Structure Determination

description: Related Article: Mariusz Molon,  Katharina Dilchert,  Christian Gemel,  Rüdiger W. Seidel,  Julian Schaumann,  and Roland A. Fischer|2013|Inorg.Chem.|52|14275|doi:10.1021/ic4022189
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/cc1150dm
title: CCDC 958129: Experimental Crystal Structure Determination

description: Related Article: Mariusz Molon,  Katharina Dilchert,  Christian Gemel,  Rüdiger W. Seidel,  Julian Schaumann,  and Roland A. Fischer|2013|Inorg.Chem.|52|14275|doi:10.1021/ic4022189
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.26031094
title: Decoding thermal properties in polymer-inorganic heat dissipators: a data-driven approach using pyrolysis mass spectrometry

description: Polymeric materials can boost their performances by strategically incorporating inorganic substances. Heat dissipators are a representative class of such composite materials, where inorganic fillers and matrix polymers contribute to high thermal conductivity and strong adhesion, respectively, resulting in excellent heat dissipation performance. However, due to the complex interaction between fillers and polymers, even slight differences in structural parameters, e.g. dispersion/aggregation degree of fillers and crosslink density of polymers, may significantly impact material performance, complicating the quality management and guidelines for material developments. Therefore, we introduce pyrolysis mass spectra (MS) as material descriptors. On the basis of these spectra, we construct prediction models using a data-driven approach, specifically focusing on thermal conductivity and adhesion, which are key indicators for heat dissipating performance. Pyrolysis-MS observes thermally decomposable polymers, which occupy only 0.1 volume fraction of the heat dissipators; nevertheless, the physical states of non-decomposable inorganic fillers are implicitly reflected in the pyrolyzed fragment patterns of the matrix polymers. Consequently, pyrolysis-MS provides sufficient information to construct accurate models for predicting heat dissipation performance, simplifying quality management by substituting time-consuming performance evaluations with rapid pyrolysis-MS measurements. Furthermore, we elucidate that higher crosslinking density of the matrix polymers enhances thermal conductivity. This data-driven method promises to streamline the identification of key functional factors in complex composite materials. Using pyrolysis-MS as a material descriptor allows for the prediction of composite materials’ heat dissipation capabilities and the identification of key factors influencing these properties.
DOI: 10.6084/m9.figshare.26031094.v1
title: Decoding thermal properties in polymer-inorganic heat dissipators: a data-driven approach using pyrolysis mass spectrometry

description: Polymeric materials can boost their performances by strategically incorporating inorganic substances. Heat dissipators are a representative class of such composite materials, where inorganic fillers and matrix polymers contribute to high thermal conductivity and strong adhesion, respectively, resulting in excellent heat dissipation performance. However, due to the complex interaction between fillers and polymers, even slight differences in structural parameters, e.g. dispersion/aggregation degree of fillers and crosslink density of polymers, may significantly impact material performance, complicating the quality management and guidelines for material developments. Therefore, we introduce pyrolysis mass spectra (MS) as material descriptors. On the basis of these spectra, we construct prediction models using a data-driven approach, specifically focusing on thermal conductivity and adhesion, which are key indicators for heat dissipating performance. Pyrolysis-MS observes thermally decomposable polymers, which occupy only 0.1 volume fraction of the heat dissipators; nevertheless, the physical states of non-decomposable inorganic fillers are implicitly reflected in the pyrolyzed fragment patterns of the matrix polymers. Consequently, pyrolysis-MS provides sufficient information to construct accurate models for predicting heat dissipation performance, simplifying quality management by substituting time-consuming performance evaluations with rapid pyrolysis-MS measurements. Furthermore, we elucidate that higher crosslinking density of the matrix polymers enhances thermal conductivity. This data-driven method promises to streamline the identification of key functional factors in complex composite materials. Using pyrolysis-MS as a material descriptor allows for the prediction of composite materials’ heat dissipation capabilities and the identification of key factors influencing these properties.
DOI: 10.5517/cc1150fn
title: CCDC 958130: Experimental Crystal Structure Determination

description: Related Article: Mariusz Molon,  Katharina Dilchert,  Christian Gemel,  Rüdiger W. Seidel,  Julian Schaumann,  and Roland A. Fischer|2013|Inorg.Chem.|52|14275|doi:10.1021/ic4022189
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.25101770
title: Fully printed non-contact touch sensors based on GCN/PDMS composites: enabling over-the-bottom detection, 3D recognition, and wireless transmission

description:   The rapid advancement in intelligent bionics has elevated electronic skin to a pivotal component in bionic robots, enabling swift responses to diverse external stimuli. Combining wearable touch sensors with IoT technology lays the groundwork for achieving the versatile functionality of electronic skin. However, most current touch sensors rely on capacitive layer deformations induced by pressure, leading to changes in capacitance values. Unfortunately, sensors of this kind often face limitations in practical applications due to their uniform sensing capabilities. This study presents a novel approach by incorporating graphitic carbon nitride (GCN) into polydimethylsiloxane (PDMS) at a low concentration. Surprisingly, this blend of materials with higher dielectric constants yields composite films with lower dielectric constants, contrary to expectations. Unlike traditional capacitive sensors, our non-contact touch sensors exploit electric field interference between the object and the sensor’s edge, with enhanced effects from the low dielectric constant GCN/PDMS film. Consequently, we have fabricated touch sensor grids using an array configuration of dispensing printing techniques, facilitating fast response and ultra-low-limit contact detection with finger-to-device distances ranging from 5 to 100 mm. These sensors exhibit excellent resolution in recognizing 3D object shapes and accurately detecting positional motion. Moreover, they enable real-time monitoring of array data with signal transmission over a 4G network. In summary, our proposed approach for fabricating low dielectric constant thin films, as employed in non-contact touch sensors, opens new avenues for advancing electronic skin technology. We’ve created 3D recognition sensing arrays using a printed method, enabling remote data transmission. We’ve identified an intriguing interfacial effect in GCN/PDMS doping, opening new possibilities in smart skin technology.