cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/9gftxjs4yk.1
title: SpectrumSDT: A program for parallel calculation of coupled rotational-vibrational energies and lifetimes of bound states and scattering resonances in triatomic systems

description: We present SpectrumSDT – a program for calculations of energies and lifetimes of bound rotational-vibrational states below and scattering resonances above the dissociation threshold on a global potential energy surface of a triatomic system, which may include stable molecules, weekly-bound van-der-Waals complexes, and unbound atom + diatom scattering systems. Large-amplitude vibrational motion is treated explicitly using hyper-spherical coordinates. Three options for the rotational-vibrational interaction are supported: uncoupled (symmetric top rotor), partially coupled (to include interaction between several nearest states only) and full-coupled (vibrating asymmetric-top rotor). In addition to energies and lifetimes, SpectrumSDT is able to integrate ro-vibrational wave functions over the user-defined regions of potential energy surface, which helps to classify these states. In this release of the code, SpectrumSDT is limited to ABA-type molecules with wave functions that do not extend into the regions near Eckart singularities.
DOI: 10.6084/m9.figshare.14776263
title: Preliminary screening of HOB and MOB co-cultivations

description: This is the preliminary screening for Kerckhof, Sakarika <i>et al</i> 2021 - the project where this dataset belongs to and the accompanying paper. In this set 9 MOB and the 19 HOB obtained from an isolation campaign were combined (1 MOB with 1 HOB) and grown in liquid medium in order to obtain the best performing combinations. The experiments were performed in 96-well plates, at a final working volume of 0.2 mL. The MOB and HOB pure cultures were diluted in DSMZ medium 81 containing trace elements, at a final cell density of 10<sup>6 </sup>cells/mL. Next a volume of 0.2 mL was transferred in the respective well for the growth of the individual strains, while for the combinations of one HOB and one MOB, a volume of 0.1 mL and from each strain was used (i.e. to achieve a final volume of 0.2 mL). Each combination was tested in duplicate
DOI: 10.17632/rzmmzgpg7g.1
title: Elastic neutron scattering models for NCrystal

description: The NCrystal library provides a range of models for simulation of both elastic and inelastic scattering of thermal neutrons in a range of material structures. This article presents the available models for elastic scattering, and includes detailed discussion of their theoretical background, their implementation, and in particular their validation. The lineup includes a model for Bragg diffraction in crystal powders as well as one for incoherent elastic scattering, but the main focus is given to models of Bragg diffraction in ideally imperfect single crystals: both for the most widely applicable model of isotropic Gaussian mosaicity, and for a more specific model of layered single crystals which is relevant for materials such as pyrolytic graphite. Although these single crystal models are utilising computationally efficient approximations where appropriate, attention is given to the provision of precise and trustworthy results also for the extreme cases of back-scattering, forward-scattering, and crystals with very large mosaic spreads. Together with NCrystal's other features for crystal structure initialisation and inelastic physics, the presented models enable realistic modelling of components at neutron scattering instruments in frameworks like Geant4 and McStas, including monochromators, analysers, filters, support materials, shielding, and many kinds of samples. As a byproduct of the work, an improved formula for approximating cross sections in isotropic single crystals with Gaussian mosaicity is provided.
DOI: 10.17632/rfjrxrb3rk.1
title: Caravel: A C++ framework for the computation of multi-loop amplitudes with numerical unitarity

description: We present the first public version of Caravel, a C++17 framework for the computation of multi-loop scattering amplitudes in quantum field theory, based on the numerical unitarity method. Caravel is composed of modules for the D-dimensional decomposition of integrands of scattering amplitudes into master and surface terms, the computation of tree-level amplitudes in floating point or finite-field arithmetic, the numerical computation of one- and two-loop amplitudes in QCD and Einstein gravity, and functional reconstruction tools. We provide programs that showcase Caravel's main functionalities and allow to compute selected one- and two-loop amplitudes.
DOI: 10.17632/b8xf5jh5s8.1
title: cij: A Python code for quasiharmonic thermoelasticity

description: The Wu-Wentzcovitch semi-analytical method (SAM) is a concise and predictive formalism to calculate the high-pressure and high-temperature (high-PT) thermoelastic tensor (Cij) of crystalline materials. This method has been successfully applied to materials across different crystal systems in conjunction with ab initio calculations of static elastic coefficients and phonon frequencies. Such results have offered first-hand insights into the composition and structure of the Earth's mantle. Here we introduce the cij package, a Python implementation of the SAM-Cij formalism. It enables a thermoelasticity calculation to be initiated from a single command and fully configurable from a calculation settings file to work with solids within any crystalline system. These features allow SAM-Cij calculations to work on a personal computer and to be easily integrated as a part of high-throughput workflows. Here we show the performance of this code for three minerals from different crystal systems at their relevant PTs: diopside (monoclinic), akimotoite (trigonal), and bridgmanite (orthorhombic).
DOI: 10.17632/y9zc7zybrm.1
title: MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

description: The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix (C_ij) obtained from any ab-initio density-functional theory (DFT) code. The current version of this package reads the output of VASP, ABINIT, and Quantum Espresso codes (but it can be easily generalized to any other DFT code) and performs the appropriate post-processing of elastic constants as per the requirement of the user. This program can also detect the input structure's crystal symmetry and test the mechanical stability of all crystal classes using the Born-Huang criteria. Various useful material-specific properties such as elastic moduli, longitudinal and transverse elastic wave velocities, Debye temperature, elastic anisotropy, 2D layer modulus, hardness, Pugh's ratio, Cauchy's pressure, Kleinman's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] and plot the spatial variation of several elastic properties such as Poisson's ratio, linear compressibility, shear modulus, and Young's modulus in three dimensions. Further, the MechElastic package can plot the equation of state (EOS) curves for energy and pressure for a variety of EOS models such as Murnaghan, Birch, Birch-Murnaghan, and Vinet, by reading the inputted energy/pressure versus volume data obtained via numerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.
DOI: 10.17632/5jxkxbkkkr.1
title: Analysis methods and code for very high-precision mass measurements of unstable isotopes

description: We present a robust analysis code developed in the Python language and incorporating libraries of the ROOT data analysis framework for the state-of-the-art mass spectrometry method called phase-imaging ion-cyclotron-resonance (PI-ICR). A step-by-step description of the dataset construction and analysis algorithm is given. The code features a new phase-determination approach that offers up to 10 times smaller statistical uncertainties. This improvement in statistical uncertainty is confirmed using extensive Monte-Carlo simulations and allows for very high-precision studies of exotic nuclear masses to test, among others, the standard model of particle physics.
DOI: 10.17632/dmk97w5vrr.1
title: MPA cultural ecosystem services

description: Here you will find the data associated with the article "Marine Protected Areas provide more cultural ecosystem services than other adjacent coastal areas" published in One Earth (2021).
DOI: 10.17632/rfrt6v7rdb.1
title: Robotic Survey of Sunken Pirate City: Port Royal, Jamaica

description: This dataset is the resulting output of the NOAA funded project: https://oceanexplorer.noaa.gov/explorations/15portroyal/welcome.html. This dataset contains the following types of data: - raw sensor data from optical cameras - processed data for multibeam surveys using surface vehicle: - 3D reconstructions - published papers - software packages
DOI: 10.5281/zenodo.5167386
title: Biogeographic, stratigraphic, and environmental distribution of Basilosaurus (Mammalia, Cetacea) in North America with a review of the late Eocene shoreline in the southeastern coastal plain

description: <strong>Appendix (Supplemental Data 1)</strong> Sheet 1: County, state, geologic age, stratigraphy, depositional environment, and latitude and longitude coordinates for all <em>Basilosaurus</em> localities used in this study. Sheets 2-5: <em>Basilosaurus</em> locality data divided into time bins, as described in the text.
DOI: 10.5281/zenodo.5167385
title: Biogeographic, stratigraphic, and environmental distribution of Basilosaurus (Mammalia, Cetacea) in North America with a review of the late Eocene shoreline in the southeastern coastal plain

description: <strong>Appendix (Supplemental Data 1)</strong> Sheet 1: County, state, geologic age, stratigraphy, depositional environment, and latitude and longitude coordinates for all <em>Basilosaurus</em> localities used in this study. Sheets 2-5: <em>Basilosaurus</em> locality data divided into time bins, as described in the text.
DOI: 10.17632/kzhckvhbhj.1
title: codes for "Arming Finance Students with Competitive Programming Skills: Advancing an Independent Excel-VBA Course for Finance Curriculum"

description: Codes and files
DOI: 10.17632/73vdm5s4mv.1
title: NEUROPSYCHOLOGY AND MACHINE LEARNING DIFFERENTIATE DEMENTIA AND DEPRESSION

description: Data & Scripts
DOI: 10.17632/d2kwwvsyny.1
title: GammaCHI: A package for the inversion and computation of the gamma and chi-square cumulative distribution functions (central and noncentral). New version announcement

description: This is a revised and updated version of the package GammaCHI. The package includes routines for computing and inverting the gamma and chi-square cumulative distribution functions (central and noncentral). Additionally, the package also provides routines for computing the gamma function, the error function and other functions related to the gamma function (the logarithm of the gamma function, the regulated gamma function and the ratio of two gamma functions). In this new version, the range of computation of the inversion routine of the central gamma distribution function invcdfgamC(ichi,a,p,q,x,ierr) is extended; p or q input values close to the underflow limit are now allowed. The previous version of this program (AEVM_v1_0) may be found at https://doi.org/10.1016/j.cpc.2015.01.004.
DOI: 10.21227/t6b0-bc36
title: Closed-loop targeted optogenetic stimulation of C. elegans populations dataset

description: Data corresponding to manuscript "Closed-loop targeted optogenetic stimulation of C. elegans populations"
DOI: 10.6084/m9.figshare.15124929
title: A mystery solved – integrative taxonomy of Haplothrips leucanthemi and H. niger (Insecta: Thysanoptera)

description: Taxonomic ambiguities have been observed in many groups of organisms, i.a. in thrips (Insecta: Thysanoptera). Many species pairs belonging to this order are synonymized and recognized as separate species at the same time, depending on the adopted literature or taxonomic key. Taking into account that the biology of the most thrips species is unknown and identification based on morphological characteristics of species that are highly similar is difficult, more complex and integrative approaches are needed to define the taxonomic status of such species. In the present study, we analyzed three classes of data to resolve the relationships of two species belonging to the genus <i>Haplothrips</i>: <i>H. leucanthemi</i> (Schrank, 1781) and <i>H. niger </i>(Osborn, 1883), respectively. We analyzed diagnostic morphological features of larvae, molecular markers (mitochondrial COI, and nuclear 28S and ITS2), and variation in determined profiles of microbiota associated with both selected species. Only the result of the morphometric analysis was partially species-specific. Results of molecular analyses did not support the distinctiveness of <i>H. niger</i> in the range of species. Thus, <i>H. leucanthemi </i>should be rather recognized as a species complex and <i>H. niger</i> should be recognized as its biotype based on subtle morphological differences, as well as dissimilarities in ecological traits and reproductive mode. Parthenogenesis-inducing bacteria (i.e. <i>Wolbachia</i> and <i>Rickettsia</i>) have been identified in determined microbiota profiles of both <i>H. leucanthemi</i> and <i>H. niger</i>. Thus, further studies are needed to resolve the background of lack of males in <i>H. niger</i> populations.
DOI: 10.6084/m9.figshare.15124929.v1
title: A mystery solved – integrative taxonomy of Haplothrips leucanthemi and H. niger (Insecta: Thysanoptera)

description: Taxonomic ambiguities have been observed in many groups of organisms, i.a. in thrips (Insecta: Thysanoptera). Many species pairs belonging to this order are synonymized and recognized as separate species at the same time, depending on the adopted literature or taxonomic key. Taking into account that the biology of the most thrips species is unknown and identification based on morphological characteristics of species that are highly similar is difficult, more complex and integrative approaches are needed to define the taxonomic status of such species. In the present study, we analyzed three classes of data to resolve the relationships of two species belonging to the genus <i>Haplothrips</i>: <i>H. leucanthemi</i> (Schrank, 1781) and <i>H. niger </i>(Osborn, 1883), respectively. We analyzed diagnostic morphological features of larvae, molecular markers (mitochondrial COI, and nuclear 28S and ITS2), and variation in determined profiles of microbiota associated with both selected species. Only the result of the morphometric analysis was partially species-specific. Results of molecular analyses did not support the distinctiveness of <i>H. niger</i> in the range of species. Thus, <i>H. leucanthemi </i>should be rather recognized as a species complex and <i>H. niger</i> should be recognized as its biotype based on subtle morphological differences, as well as dissimilarities in ecological traits and reproductive mode. Parthenogenesis-inducing bacteria (i.e. <i>Wolbachia</i> and <i>Rickettsia</i>) have been identified in determined microbiota profiles of both <i>H. leucanthemi</i> and <i>H. niger</i>. Thus, further studies are needed to resolve the background of lack of males in <i>H. niger</i> populations.
DOI: 10.6084/m9.figshare.14377001.v1
title: The unfavorable impact of DR9/DR9 genotype on the frequency and quality of partial remission in type 1 diabetes

description: They are supplementary materials of the article ‘The unfavorable impact of DR9/DR9 genotype on the frequency and quality of partial remission in type 1 diabetes’, including 1 figure and 5 tables.
DOI: 10.17632/vfv84r97jw.3
title: Small Medium Enterprises Research Data (1998-2020)

description: The Small Medium Enterprises in Indonesia research and publication dataset, which was indexed by Scopus from 1998 to 2020. The dataset contains data authors, authors ID Scopus, title, year, source title, volume, issue, article number in Scopus, DOI, link, affiliation, abstract, index keywords, references, Correspondence Address, editors, publisher, conference name, conference date, conference code, ISSN, language, document type, access type, and EID.
DOI: 10.17632/xd53x7pzcy.1
title: Computational Economics Research Data (1997-2020)

description: The Computational Economics research and publication dataset, which was indexed by Scopus from 1997 to 2020. The dataset contains data authors, authors ID Scopus, title, year, source title, volume, issue, article number in Scopus, DOI, link, affiliation, abstract, index keywords, references, Correspondence Address, editors, publisher, conference name, conference date, conference code, ISSN, language, document type, access type, and EID.
DOI: 10.17632/sws9sh6m8s.1
title: IE data

description: This a primary data set collected by from farm households of The West Guji zone.
DOI: 10.17632/5m7jp4nb4y.1
title: EQMO: Equation of motion method for efficient electronic structure calculations

description: Equation of motion method has proven efficient for electronic structure calculations of very large systems, i.e. containing several million atoms. In this work, we redesign its previously published implementation and hereby release a revised software tool, EQMO, now capable of solving a crystalline TiO2 test sample of nearly a quarter of a billion atoms on NEC SX-Aurora TSUBASA vector computer. The legacy code has been rewritten in modern free-form Fortran, and the main developments include MPI support and optimisations for parallel execution. The previous version of this program may be found at https://doi.org/10.1016/0010-4655(92)90011-M.
DOI: 10.17632/9hjhh2gcg6.1
title: MICROPLASTIC

description: this is the data set and reference used for microplastic pollution
DOI: 10.17632/8w2hswrd3s.1
title: The precision and accuracy of measuring micro-scale erosion on shore platforms

description: Supplementaru materials of article "The precision and accuracy of measuring micro-scale erosion on shore platforms" , including data used for Figure 2 and publication list summerised by Table 3
DOI: 10.5281/zenodo.5167476
title: Appendix B in R. Turunen (2021). Shades of Red: Evolution of the Political Language of Finnish Socialism from the Nineteenth Century until the Civil War of 1918. The Finnish Society for Labour History.

description: This is Appendix B in R. Turunen (2021). <em>Shades of Red: Evolution of the Political Language of Finnish Socialism from the Nineteenth Century until the Civil War of 1918</em>. The Finnish Society for Labour History. The XLSX file contains words that appear more frequently than statistically expected in the socialist newspapers compared to the non-socialist newspapers. Keyness value was calculated using the log-likelihood (4-term) test. The dataset of socialist newspapers consists of the following lemmatized raw text files:<strong> </strong><em>Työmies</em> 1895–1917, <em>Kansan Lehti</em> 1898–1917, <em>Vapaa Sana</em> 1906–1917 and <em>Savon Työmies</em> 1906–1910. The dataset of non-socialist newspapers consists of the following lemmatized raw text files: <em>Uusi Suometar</em> 1895–1917, <em>Päivälehti </em>/ <em>Helsingin Sanomat</em> 1895–1917, <em>Aamulehti</em> 1895–1917, <em>Tampereen Sanomat</em> 1904–1917, <em>Pohjan Poika</em> 1906–1909, <em>Pohjanmaa</em> 1909–1912, <em>Pohjalainen</em> 1911–1915, <em>Savotar </em>1906–1910 and <em>Otava </em>1904–1909. Available from https://digi.kansalliskirjasto.fi/opendata. The analysis is described more carefully in R. Turunen (2021). <em>Shades of Red: Evolution of the Political Language of Finnish Socialism from the Nineteenth Century until the Civil War of 1918. </em>The Finnish Society for Labour History.
DOI: 10.5281/zenodo.5167475
title: Appendix B in R. Turunen (2021). Shades of Red: Evolution of the Political Language of Finnish Socialism from the Nineteenth Century until the Civil War of 1918. The Finnish Society for Labour History.

description: This is Appendix B in R. Turunen (2021). <em>Shades of Red: Evolution of the Political Language of Finnish Socialism from the Nineteenth Century until the Civil War of 1918</em>. The Finnish Society for Labour History. The XLSX file contains words that appear more frequently than statistically expected in the socialist newspapers compared to the non-socialist newspapers. Keyness value was calculated using the log-likelihood (4-term) test. The dataset of socialist newspapers consists of the following lemmatized raw text files:<strong> </strong><em>Työmies</em> 1895–1917, <em>Kansan Lehti</em> 1898–1917, <em>Vapaa Sana</em> 1906–1917 and <em>Savon Työmies</em> 1906–1910. The dataset of non-socialist newspapers consists of the following lemmatized raw text files: <em>Uusi Suometar</em> 1895–1917, <em>Päivälehti </em>/ <em>Helsingin Sanomat</em> 1895–1917, <em>Aamulehti</em> 1895–1917, <em>Tampereen Sanomat</em> 1904–1917, <em>Pohjan Poika</em> 1906–1909, <em>Pohjanmaa</em> 1909–1912, <em>Pohjalainen</em> 1911–1915, <em>Savotar </em>1906–1910 and <em>Otava </em>1904–1909. Available from https://digi.kansalliskirjasto.fi/opendata. The analysis is described more carefully in R. Turunen (2021). <em>Shades of Red: Evolution of the Political Language of Finnish Socialism from the Nineteenth Century until the Civil War of 1918. </em>The Finnish Society for Labour History.
DOI: 10.5517/ccdc.csd.cc1ndl3r
title: CCDC 1531434: Experimental Crystal Structure Determination

description: Related Article: Pradhumna Mahat Chhetri, Yu-Chia Chang, Hui-Ling Hu, Yen-Hsun Chiang, Xiang-Kai Yang, Jhy-Der Chen|2017|J.Mol.Struct.|1144|173|doi:10.1016/j.molstruc.2017.05.028
DOI: 10.5517/ccdc.csd.cc2783pb
title: CCDC 2063381: Experimental Crystal Structure Determination

description: Related Article: Yue Liu, Qi Zhang, Stefano Crespi, Shaoyu Chen, Xiu-Kang Zhang, Tian-Yi Xu, Chang-Shun Ma, Shang-Wu Zhou, Zhao-Tao Shi, He Tian, Ben L. Feringa, Da-Hui Qu|2021|Angew.Chem.,Int.Ed.|60|16129|doi:10.1002/anie.202104285
description: Related Article: Yue Liu|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc27sr71
title: CCDC 2079363: Experimental Crystal Structure Determination

description: Related Article: Qingfa Zhou|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc27st73
title: CCDC 2079425: Experimental Crystal Structure Determination

description: Related Article: María Galiana-Cameo, Vincenzo Passarelli, Jesús J. Pérez-Torrente, Andrea Di Giuseppe, Ricardo Castarlenas|2021|Eur.J.Inorg.Chem.|2021|2947|doi:10.1002/ejic.202100399
DOI: 10.5517/ccdc.csd.cc27st84
title: CCDC 2079426: Experimental Crystal Structure Determination

description: Related Article: María Galiana-Cameo, Vincenzo Passarelli, Jesús J. Pérez-Torrente, Andrea Di Giuseppe, Ricardo Castarlenas|2021|Eur.J.Inorg.Chem.|2021|2947|doi:10.1002/ejic.202100399
DOI: 10.5517/ccdc.csd.cc27st95
title: CCDC 2079427: Experimental Crystal Structure Determination

description: Related Article: María Galiana-Cameo, Vincenzo Passarelli, Jesús J. Pérez-Torrente, Andrea Di Giuseppe, Ricardo Castarlenas|2021|Eur.J.Inorg.Chem.|2021|2947|doi:10.1002/ejic.202100399
DOI: 10.5517/ccdc.csd.cc27stb6
title: CCDC 2079428: Experimental Crystal Structure Determination

description: Related Article: María Galiana-Cameo, Vincenzo Passarelli, Jesús J. Pérez-Torrente, Andrea Di Giuseppe, Ricardo Castarlenas|2021|Eur.J.Inorg.Chem.|2021|2947|doi:10.1002/ejic.202100399
DOI: 10.5517/ccdc.csd.cc27stc7
title: CCDC 2079429: Experimental Crystal Structure Determination

description: Related Article: María Galiana-Cameo, Vincenzo Passarelli, Jesús J. Pérez-Torrente, Andrea Di Giuseppe, Ricardo Castarlenas|2021|Eur.J.Inorg.Chem.|2021|2947|doi:10.1002/ejic.202100399
DOI: 10.5517/ccdc.csd.cc27stzv
title: CCDC 2079448: Experimental Crystal Structure Determination

description: Related Article: María Galiana-Cameo, Vincenzo Passarelli, Jesús J. Pérez-Torrente, Andrea Di Giuseppe, Ricardo Castarlenas|2021|Eur.J.Inorg.Chem.|2021|2947|doi:10.1002/ejic.202100399