cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25946/25330279
title: Desert Knowledge Australia Solar Centre Fault Data

description: This thesis explores the enhancement of photovoltaic (PV) system reliability through the development and optimisation of machine learning algorithms for proactive fault detection. Utilising data from the Desert Knowledge Australia Solar Centre, the study focuses on inverter failures and intermittent issues, employing advanced machine learning techniques for predictive analysis. The research introduces novel adaptive methods for fault prediction and differentiation, significantly contributing to predictive maintenance strategies. These findings pave the way for future investigations into robust predictive maintenance frameworks, aiming to improve PV system efficiency and support the transition towards sustainable energy solutions.
DOI: 10.6084/m9.figshare.25429291.v2
title: <b>Maternal serum metabolomics</b>

description: The maternal-microbiome influences child health. However, its impact on offspring’s stem cells, which regulate development, remains poorly understood.
DOI: 10.6084/m9.figshare.25429291.v3
title: <b>Maternal serum metabolomics</b>

description: The maternal-microbiome influences child health. However, its impact on offspring’s stem cells, which regulate development, remains poorly understood.
DOI: 10.6084/m9.figshare.25429291
title: <b>test</b>

description: The maternal-microbiome influences child health. However, its impact on offspring’s stem cells, which regulate development, remains poorly understood.
DOI: 10.6084/m9.figshare.25429291.v5
title: <b>test</b>

description: The maternal-microbiome influences child health. However, its impact on offspring’s stem cells, which regulate development, remains poorly understood.
DOI: 10.6084/m9.figshare.25429291.v4
title: <b>test</b>

description: The maternal-microbiome influences child health. However, its impact on offspring’s stem cells, which regulate development, remains poorly understood.
DOI: 10.5519/qd.p7dfrvs5
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (3628 records)
DOI: 10.5281/zenodo.10836653
title: Dataset for the research article titled "Evaluation of Reanalysis and Satellite Products against Ground-based Observations in a Desert Environment "
DOI: 10.5281/zenodo.10836654
title: Dataset for the research article titled "Evaluation of Reanalysis and Satellite Products against Ground-based Observations in a Desert Environment "
DOI: 10.6084/m9.figshare.24657444.v1
title: <b>Different dynamics drive the Indian Ocean moisture to the southern slope of the central Himalayas over different seasons: an isotopic approach</b>

description: Measured data at the Asang station on the southern slope of the central Himalayas during 2018–2019
DOI: 10.6084/m9.figshare.12854514
title: Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects

description: The calculation of hyperfine coupling constants is a challenging task in balancing accuracy and computational effort. While previous work has shown the importance of electron correlation and molecular dynamic contributions, we present a systematic study simultaneously analyzing the influence of both effects on hyperfine coupling constants. To this end, we thoroughly study two organic radicals, namely the dimethylamino radical and ethanal radical cation, proving the need to account for conformational flexibility as well as the large influence of electron correlation. Based on these results, we analyse the effect of electron correlation and dynamic simulations on a set of 12 organic radicals, illustrating that both effects are vital for an accurate <i>in silico</i> description on the same scale. Furthermore, we study the influence of solvation using the efficient nuclei-selected algorithm to obtain hyperfine coupling constants with electron correlation for large systems, indicating the necessity to include explicit solvent molecules. Finally, we introduce a composite approach to incorporate all contributions for hyperfine coupling of radicals in solution at comparatively low computational cost. This is successfully tested on the hydroxylated TEMPO radical in aqueous solution, where we are able to compute a 14N-HFCC of 44.4 MHz compared to the experimentally measured 47.6 MHz.
DOI: 10.6084/m9.figshare.12854514.v1
title: Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects

description: The calculation of hyperfine coupling constants is a challenging task in balancing accuracy and computational effort. While previous work has shown the importance of electron correlation and molecular dynamic contributions, we present a systematic study simultaneously analyzing the influence of both effects on hyperfine coupling constants. To this end, we thoroughly study two organic radicals, namely the dimethylamino radical and ethanal radical cation, proving the need to account for conformational flexibility as well as the large influence of electron correlation. Based on these results, we analyse the effect of electron correlation and dynamic simulations on a set of 12 organic radicals, illustrating that both effects are vital for an accurate <i>in silico</i> description on the same scale. Furthermore, we study the influence of solvation using the efficient nuclei-selected algorithm to obtain hyperfine coupling constants with electron correlation for large systems, indicating the necessity to include explicit solvent molecules. Finally, we introduce a composite approach to incorporate all contributions for hyperfine coupling of radicals in solution at comparatively low computational cost. This is successfully tested on the hydroxylated TEMPO radical in aqueous solution, where we are able to compute a 14N-HFCC of 44.4 MHz compared to the experimentally measured 47.6 MHz.
DOI: 10.6084/m9.figshare.12854532
title: A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus <i>ab initio</i> molecular dynamics

description: Local approximations of high-level <i>ab initio</i> methods make superior accuracy in the computation of molecular properties accessible by drastically decreasing computational times. As a consequence, these methods become applicable not only for large systems but also in schemes for which large numbers of calculations are necessary. In this work, we apply a recently developed open-shell implementation of the domain-based pair natural orbital coupled cluster singles doubles (DLPNO-CCSD) approach for the computation of vibrational corrections to the isotropic values of electron paramagnetic resonance (EPR) hyperfine coupling constants. We assess density functional theory (DFT) and DLPNO-CCSD approaches using two common but very different schemes: (1) vibrational perturbation theory based on equilibrium geometries, and (2) explicit canonical ensemble averages using configuration snapshots sampled from revPBE0-D3(0) <i>ab initio</i> molecular dynamics simulations. Both approaches are found to yield very similar results for the spin probe 2,2,3,4,5,5-hexamethylperhydroimidazol-1-oxyl (HMI) and are both feasible for systems of around 30 atoms. However, the numerical stability required for higher derivatives can become a limitation for local correlation methods in the case of vibrational perturbation theory.
DOI: 10.6084/m9.figshare.12854532.v3
title: A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus <i>ab initio</i> molecular dynamics

description: Local approximations of high-level <i>ab initio</i> methods make superior accuracy in the computation of molecular properties accessible by drastically decreasing computational times. As a consequence, these methods become applicable not only for large systems but also in schemes for which large numbers of calculations are necessary. In this work, we apply a recently developed open-shell implementation of the domain-based pair natural orbital coupled cluster singles doubles (DLPNO-CCSD) approach for the computation of vibrational corrections to the isotropic values of electron paramagnetic resonance (EPR) hyperfine coupling constants. We assess density functional theory (DFT) and DLPNO-CCSD approaches using two common but very different schemes: (1) vibrational perturbation theory based on equilibrium geometries, and (2) explicit canonical ensemble averages using configuration snapshots sampled from revPBE0-D3(0) <i>ab initio</i> molecular dynamics simulations. Both approaches are found to yield very similar results for the spin probe 2,2,3,4,5,5-hexamethylperhydroimidazol-1-oxyl (HMI) and are both feasible for systems of around 30 atoms. However, the numerical stability required for higher derivatives can become a limitation for local correlation methods in the case of vibrational perturbation theory.
DOI: 10.6084/m9.figshare.12854532.v2
title: A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus <i>ab initio</i> molecular dynamics

description: Local approximations of high-level <i>ab initio</i> methods make superior accuracy in the computation of molecular properties accessible by drastically decreasing computational times. As a consequence, these methods become applicable not only for large systems but also in schemes for which large numbers of calculations are necessary. In this work, we apply a recently developed open-shell implementation of the domain-based pair natural orbital coupled cluster singles doubles (DLPNO-CCSD) approach for the computation of vibrational corrections to the isotropic values of electron paramagnetic resonance (EPR) hyperfine coupling constants. We assess density functional theory (DFT) and DLPNO-CCSD approaches using two common but very different schemes: (1) vibrational perturbation theory based on equilibrium geometries, and (2) explicit canonical ensemble averages using configuration snapshots sampled from revPBE0-D3(0) <i>ab initio</i> molecular dynamics simulations. Both approaches are found to yield very similar results for the spin probe 2,2,3,4,5,5-hexamethylperhydroimidazol-1-oxyl (HMI) and are both feasible for systems of around 30 atoms. However, the numerical stability required for higher derivatives can become a limitation for local correlation methods in the case of vibrational perturbation theory.
DOI: 10.6084/m9.figshare.12854508
title: An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries

description: Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimisations. While many efficient strategies exist to provide a good guess for the self-consistent field procedure, little is known on how to efficiently exploit the abundance of information generated during the many computations. In this article, we present a strategy to provide an accurate initial guess for the density matrix, expanded in a set of localised basis functions, within the self-consistent field iterations for parametrised Hartree–Fock problems where the nuclear coordinates are changed along with a few user-specified collective variables, such as the molecule's normal modes. Our approach is based on an offline-stage where the Hartree–Fock eigenvalue problem is solved for some particular parameter values and an online-stage where the initial guess is computed very efficiently for <i>any</i> new parameter value. The method allows nonlinear approximations of density matrices, which belong to a non-linear manifold that is isomorphic to the Grassmann manifold, by mapping such a manifold onto the tangent space. Numerical tests on different amino acids show promising initial results.
DOI: 10.6084/m9.figshare.12854508.v2
title: An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries

description: Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimisations. While many efficient strategies exist to provide a good guess for the self-consistent field procedure, little is known on how to efficiently exploit the abundance of information generated during the many computations. In this article, we present a strategy to provide an accurate initial guess for the density matrix, expanded in a set of localised basis functions, within the self-consistent field iterations for parametrised Hartree–Fock problems where the nuclear coordinates are changed along with a few user-specified collective variables, such as the molecule's normal modes. Our approach is based on an offline-stage where the Hartree–Fock eigenvalue problem is solved for some particular parameter values and an online-stage where the initial guess is computed very efficiently for <i>any</i> new parameter value. The method allows nonlinear approximations of density matrices, which belong to a non-linear manifold that is isomorphic to the Grassmann manifold, by mapping such a manifold onto the tangent space. Numerical tests on different amino acids show promising initial results.
DOI: 10.34740/kaggle/dsv/7882126
title: Contrastive Language Image Pretraining by openai
DOI: 10.6084/m9.figshare.25434082
title: Tradeoffs between leaf traits during leaf development for 25 temperature woody species

description: leaf morphological, stomatal, and stoichiometric traits of 25 temperate woody species including different life forms
DOI: 10.6084/m9.figshare.25434082.v1
title: Tradeoffs between leaf traits during leaf development for 25 temperature woody species

description: leaf morphological, stomatal, and stoichiometric traits of 25 temperate woody species including different life forms
DOI: 10.6084/m9.figshare.25232441.v1
title: The Effect of Feed Enriched with DHA and EPA Using Fish Oil on Fatty Acid Content and Growth of Asian Redtail Catfish <i>Hemibagrus nemurus</i> for Food Supply

description: This study aims to determine the effect of enriching feed with EPA (eicosapentaenoic acid) + DHA (docosahexaenoic acid) using fish oil on fatty acids content, whole-body carcass, growth, and feed efficiency in Asian redtail catfish Hemibagrus nemurus. The test samples comprised 180 juveniles weighing 35.29 ±0.75 g, which were divided into 4 groups. In addition, the samples were raised in 12 circular tarpaulin ponds, each containing 200 liters of water and 15 fish. The experiment consisted of 3 replicates, and feed was enriched with varying levels of EPA+DHA, namely 0 mg/kg (A1), 6,300 mg/kg (A2), 9,180 mg/kg (A3), and 12,600 mg/kg (A4). Fish were fed a daily portion equivalent to 5% of body weight, followed by analyses. The results showed that the enrichment of feed with varying levels of EPA+DHA using fish oil significantly influenced fatty acid compositions and whole-body carcass, as well as growth and feed efficiency (p&lt;0.05). The total n-3 content of feed increased from 5.55% to 8.46%, while the whole-body carcass experienced an increment from 2.66% to 3.45%. In addition, the total n-6 content decreased from 20.38% to 18.95%, with whole-body carcass experiencing a decrease from 15.53% to 10.56%. The results also showed that the DHA levels increased from 1.19% to 1.67% of the total fatty acids. In A4, the C20:5 n -3 (EPA) levels increased from 0.62 to 0.90%, while the C22:6 n-3 (DHA) levels increased from 1.19 to 1.93%. The final body weight and feed conversion of fish increased from 82.50 g to 104.50 g and 80.04% to 94.36%, respectively, while the lipid retention decreased from 152.38% to 133.51%. Based on these results, enrichment with 12,600 mg EPA+DHA using fish oil had proven to be beneficial in improving growth, fatty acids in carcass, and feed efficiency of Hemibagrus nemurus.
DOI: 10.5281/zenodo.8415672
title: Who Uses Personas in Requirements Engineering: The Practitioners' Perspective

description: Interview and survey questions and ethical approval.
DOI: 10.5281/zenodo.10836745
title: Who Uses Personas in Requirements Engineering: The Practitioners' Perspective

description: Interview and survey questions and ethical approval.
DOI: 10.5281/zenodo.8415671
title: Who Uses Personas in Requirements Engineering: The Practitioners' Perspective

description: Interview and survey questions and ethical approval.
DOI: 10.5517/ccdc.csd.cc2hwxmy
title: CCDC 2320741: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.cc2hwxnz
title: CCDC 2320742: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.cc2hwxp0
title: CCDC 2320743: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.cc2hwxq1
title: CCDC 2320744: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.cc2hwxr2
title: CCDC 2320745: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.cc2hwxs3
title: CCDC 2320746: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.cc2hwxt4
title: CCDC 2320747: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.cc2hwxv5
title: CCDC 2320748: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.cc2hwxw6
title: CCDC 2320749: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.cc2hwxx7
title: CCDC 2320750: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.cc2hwxy8
title: CCDC 2320751: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.cc2hwxz9
title: CCDC 2320752: Experimental Crystal Structure Determination

description: Related Article: Jakub Antala, Jiří Schulz, Ivana Císařová, Petr Štěpnička|2024|New J.Chem.|48|5107|doi:10.1039/D4NJ00349G
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.