cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/t8b4h9g88r.1
title: FELIX-2.0: New version of the finite element solver for the time dependent generator coordinate method with the Gaussian overlap approximation

description: The time-dependent generator coordinate method (TDGCM) is a powerful method to study the large amplitude collective motion of quantum many-body systems such as atomic nuclei. Under the Gaussian Overlap Approximation (GOA), the TDGCM leads to a local, time-dependent Schrödinger equation in a multi-dimensional collective space. In this paper, we present the version 2.0 of the code FELIX that solves the collective Schrödinger equation in a finite element basis. This new version features: (i) the ability to solve a generalized TDGCM+GOA equation with a metric term in the collective Hamiltonian, (ii) support for new kinds of finite elements and different types of quadrature to compute the discretized Hamiltonian and overlap matrices, (iii) the possibility to leverage the spectral element scheme, (iv) an explicit Krylov approximation of the time propagator for time integration instead of the implicit Crank–Nicolson method implemented in the first version, (v) an entirely redesigned workflow. We benchmark this release on an analytic problem as well as on realistic two-dimensional calculations of the low-energy fission of 240Pu and 256Fm. Low to moderate numerical precision calculations are most efficiently performed with simplex elements with a degree 2 polynomial basis. Higher precision calculations should instead use the spectral element method with a degree 4 polynomial basis. We emphasize that in a realistic calculation of fission mass distributions of 240Pu, FELIX-2.0 is about 20 times faster than its previous release (within a numerical precision of a few percents). The previous version of this program (AEYZ_v1_0) may be found at http://dx.doi.org/10.1016/j.cpc.2015.11.013
DOI: 10.17632/vxm2mcmk4v.1
title: Open source Matrix Product States: Opening ways to simulate entangled many-body quantum systems in one dimension

description: Numerical simulations are a powerful tool to study quantum systems beyond exactly solvable systems lacking an analytic expression. For one-dimensional entangled quantum systems, tensor network methods, amongst them Matrix Product States (MPSs), have attracted interest from different fields of quantum physics ranging from solid state systems to quantum simulators and quantum computing. Our open source MPS code provides the community with a toolset to analyze the statics and dynamics of one-dimensional quantum systems. Here, we present our open source library, Open Source Matrix Product States (OSMPS), of MPS methods implemented in Python and Fortran2003. The library includes tools for ground state calculation and excited states via the variational ansatz. We also support ground states for infinite systems with translational invariance. Dynamics are simulated with different algorithms, including three algorithms with support for long-range interactions. Convenient features include built-in support for fermionic systems and number conservation with rotational U(1) and discrete Z_2 symmetries for finite systems, as well as data parallelism with MPI. We explain the principles and techniques used in this library along with examples of how to efficiently use the general interfaces to analyze the Ising and Bose–Hubbard models. This description includes the preparation of simulations as well as dispatching and post-processing of them.
DOI: 10.17632/w6znwd42z8.1
title: Kinetic-j: A computational kernel for solving the linearized Vlasov equation applied to calculations of the kinetic, configuration space plasma current for time harmonic wave electric fields

description: We present the Kinetic-j code, a computational kernel for evaluating the linearized Vlasov equation with application to calculating the kinetic plasma response (current) to an applied time harmonic wave electric field. This code addresses the need for a configuration space evaluation of the plasma current to enable kinetic full-wave solvers for waves in hot plasmas to move beyond the limitations of the traditional Fourier spectral methods. We benchmark the kernel via comparison with the standard k-space forms of the hot plasma conductivity tensor.
DOI: 10.17632/wj5hcj7x39.1
title: C2x: A tool for visualisation and input preparation for Castep and other electronic structure codes

description: The c2x code fills two distinct roles. Its first role is in acting as a converter between the binary format .check files from the widely-used Castep electronic structure code and various visualisation programs. Its second role is to manipulate and analyse the input and output files from a variety of electronic structure codes, including Castep, Onetep and Vasp, as well as the widely-used ‘Gaussian cube’ file format. Analysis includes symmetry analysis, and manipulation arbitrary cell transformations. It continues to be under development, with growing functionality, and is written in a form which would make it easy to extend it to working directly with files from other electronic structure codes. Data which c2x is capable of extracting from Castep’s binary checkpoint files include charge densities, spin densities, wavefunctions, relaxed atomic positions, forces, the Fermi level, the total energy, and symmetry operations. It can recreate .cell input files from checkpoint files. Volumetric data can be output in formats useable by many common visualisation programs, and c2x will itself calculate integrals, expand data into supercells, and interpolate data via combinations of Fourier and trilinear interpolation. It can extract data along arbitrary lines (such as lines between atoms) as 1D output. C2x is able to convert between several common formats for describing molecules and crystals, including the .cell format of Castep. It can construct supercells, reduce cells to their primitive form, and add specified k-point meshes. It uses the spglib library to report symmetry information, which it can add to .cell files. C2x is a command-line utility, so is readily included in scripts. It is available under the GPL and can be obtained from http://www.c2x.org.uk. It is believed to be the only open-source code which can read Castep’s .check files, so it will have utility in other projects.
DOI: 10.17632/gydsk6dvm2.1
title: beta-aminoisobutyric acid, L-BAIBA, is a muscle-derived osteocyte survival factor.

description: We couldn't upload Dicom files for uCT analysis in Fig.2 due to the file size. Please contact corresponding authors if you are interested.
DOI: 10.17632/x7f6czrnsh.1
title: A domain-decomposition method to implement electrostatic free boundary conditions in the radial direction for electric discharges

description: At high pressure electric discharges typically grow as thin, elongated filaments. In a numerical simulation this large aspect ratio should ideally translate into a narrow, cylindrical computational domain that envelops the discharge as closely as possible. However, the development of the discharge is driven by electrostatic interactions and, if the computational domain is not wide enough, the boundary conditions imposed to the electrostatic potential on the external boundary have a strong effect on the discharge. Most numerical codes circumvent this problem by either using a wide computational domain or by calculating the boundary conditions by integrating the Green’s function of an infinite domain. Here we describe an accurate and efficient method to impose free boundary conditions in the radial direction for an elongated electric discharge. To facilitate the use of our method we provide a sample implementation. Finally, we apply the method to solve Poisson’s equation in cylindrical coordinates with free boundary conditions in both radial and longitudinal directions. This case is of particular interest for the initial stages of discharges in long gaps or natural discharges in the atmosphere, where it is not practical to extend the simulation volume to be bounded by two electrodes.
DOI: 10.17632/9cyt2v5s8z.1
title: Source data

description: Source data and Star Methods
DOI: 10.17632/knw92mfcwz.1
title: Data for: Evaluating Associate Degree Nursing Faculty Job Satisfaction
DOI: 10.17632/64mf62hnhx.3
title: Data for: A nonlinear Wiener process degradation model withautoregressive errors

description: The light intensity of LED, which is considered as the important performance characteristic, is usually used to assess the LEDs’ reliability. To analysis the reliability of LED, an experiment has been conducted to collect the degradation data. The light intensity of 15 randomly chosen LEDs is measured every 50 hours until 250 hours passes. Please refer to (Zhao WB, Elsayed E.A. An accelerated life testing model involving performance degradation 2004; Reliability & Maintainability, Symposium-rams: 324-329).
DOI: 10.5281/zenodo.1167834
title: Chemical Outlier Dataset

description: The objects are numbered. The Y-variable are boiling points. Other features are structural features of molecules. In the outlier column the outliers are assigned with a value of 1.

The data is derived from a published chemical dataset on boiling point measurements [1] and from public data [2]. Features were generated by means of the RDKit Python library [3]. The dataset was infused with known outliers (~5%) based on significant structural differences, i.e. polar and non-polar molecules.


	Cherqaoui D., Villemin D. Use of a Neural Network to determine the Boiling Point of Alkanes. J CHEM SOC FARADAY TRANS. 1994;90(1):97–102.
	https://pubchem.ncbi.nlm.nih.gov/
	RDKit: Open-source cheminformatics; http://www.rdkit.org
DOI: 10.5281/zenodo.1167835
title: Chemical Outlier Dataset

description: The objects are numbered. The Y-variable are boiling points. Other features are structural features of molecules. In the outlier column the outliers are assigned with a value of 1.

The data is derived from a published chemical dataset on boiling point measurements [1] and from public data [2]. Features were generated by means of the RDKit Python library [3]. The dataset was infused with known outliers (~5%) based on significant structural differences, i.e. polar and non-polar molecules.


	Cherqaoui D., Villemin D. Use of a Neural Network to determine the Boiling Point of Alkanes. J CHEM SOC FARADAY TRANS. 1994;90(1):97–102.
	https://pubchem.ncbi.nlm.nih.gov/
	RDKit: Open-source cheminformatics; http://www.rdkit.org
DOI: 10.5281/zenodo.1167837
title: How Modern News Aggregators Help Development Communities Shape And Share Knowledge: Appendix

description: This package contains the appendix of our ICSE 2018 paper "How Modern News Aggregators Help Development Communities Shape and Share Knowledge".

Content:


	The qualitative analysis of the interviews as well as the interview guide
	Data from HackerNews and Reddit used in our quantitative analysis
	Results from our survey
	The qualitative analysis on HN and Reddit posts
DOI: 10.5281/zenodo.1167838
title: How Modern News Aggregators Help Development Communities Shape And Share Knowledge: Appendix

description: This package contains the appendix of our ICSE 2018 paper "How Modern News Aggregators Help Development Communities Shape and Share Knowledge".

Content:


	The qualitative analysis of the interviews as well as the interview guide
	Data from HackerNews and Reddit used in our quantitative analysis
	Results from our survey
	The qualitative analysis on HN and Reddit posts
DOI: 10.17632/ykyybhp5yk.1
title: Chirp Echo FT EPR-detected NMR: Raw Data and Processing Files

description: This data set contains the raw data of chirp echo FT EPR-detected NMR experiments recorded on our home-built spectrometer. The spectrometer is operated via MATLAB, and the data is also in .mat files. Additionally, the data set contains the MATLAB scripts that were used to generate the figures of one of our publications. Please consult the SI of our open access article in the Journal of Magnetic Resonance.
DOI: 10.17632/ykyybhp5yk.2
title: Chirp Echo FT EPR-detected NMR: Raw Data and Processing Files

description: This data set contains the raw data of chirp echo FT EPR-detected NMR experiments recorded on our home-built spectrometer. The spectrometer is operated via MATLAB, and the data is also in .mat files. Additionally, the data set contains the MATLAB scripts that were used to generate the figures of one of our publications. Please consult the SI of our open access article in the Journal of Magnetic Resonance.
DOI: 10.5285/27ee63a1-b71d-4e35-9eaa-429c7d8c1f89
title: Mass-conserved ice sheet geometry of Pine Island Glacier, West Antarctica

description: This gridded dataset provides geometry (ice thickness and bedrock topography) covering the Pine Island Glacier catchment. It has been created using the principle of mass conservation, given observed fields of velocity, surface elevation change and surface mass balance, together with sparse ice thickness data measured along airborne radar flight-lines. Previous ice flow modelling studies show that gridded geometry products that use traditional interpolation techniques (e.g. Bedmap2) can result in a spurious thickening tendency near the grounding line of Pine Island Glacier. Removing the cause of this thickening signal, in order to more accurately model ice flow dynamics, has been the motivation for creating a new geometry that is consistent with the conservation of mass.
DOI: 10.5517/ccdc.csd.cc1p1bcf
title: CCDC 1550414: Experimental Crystal Structure Determination

description: Related Article: Alberto Blázquez-Moraleja, Luis Cerdán, Inmaculada García-Moreno, Edurne Avellanal-Zaballa, Jorge Bañuelos, M. Luisa Jimeno, Iñigo López-Arbeloa, Jose Luis Chiara|2018|Chem.-Eur.J.|24|3802|doi:10.1002/chem.201705698
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.cc1pflk8
title: CCDC 1562200: Experimental Crystal Structure Determination

description: Related Article: Alberto Blázquez-Moraleja, Luis Cerdán, Inmaculada García-Moreno, Edurne Avellanal-Zaballa, Jorge Bañuelos, M. Luisa Jimeno, Iñigo López-Arbeloa, Jose Luis Chiara|2018|Chem.-Eur.J.|24|3802|doi:10.1002/chem.201705698
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.cc1pflmb
title: CCDC 1562202: Experimental Crystal Structure Determination

description: Related Article: Alberto Blázquez-Moraleja, Luis Cerdán, Inmaculada García-Moreno, Edurne Avellanal-Zaballa, Jorge Bañuelos, M. Luisa Jimeno, Iñigo López-Arbeloa, Jose Luis Chiara|2018|Chem.-Eur.J.|24|3802|doi:10.1002/chem.201705698
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.cc1pflqf
title: CCDC 1562205: Experimental Crystal Structure Determination

description: Related Article: Alberto Blázquez-Moraleja, Luis Cerdán, Inmaculada García-Moreno, Edurne Avellanal-Zaballa, Jorge Bañuelos, M. Luisa Jimeno, Iñigo López-Arbeloa, Jose Luis Chiara|2018|Chem.-Eur.J.|24|3802|doi:10.1002/chem.201705698
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.cc1pflrg
title: CCDC 1562206: Experimental Crystal Structure Determination

description: Related Article: Alberto Blázquez-Moraleja, Luis Cerdán, Inmaculada García-Moreno, Edurne Avellanal-Zaballa, Jorge Bañuelos, M. Luisa Jimeno, Iñigo López-Arbeloa, Jose Luis Chiara|2018|Chem.-Eur.J.|24|3802|doi:10.1002/chem.201705698
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.cc1pflpd
title: CCDC 1562204: Experimental Crystal Structure Determination

description: Related Article: Alberto Blázquez-Moraleja, Luis Cerdán, Inmaculada García-Moreno, Edurne Avellanal-Zaballa, Jorge Bañuelos, M. Luisa Jimeno, Iñigo López-Arbeloa, Jose Luis Chiara|2018|Chem.-Eur.J.|24|3802|doi:10.1002/chem.201705698
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.cc1pst09
title: CCDC 1572971: Experimental Crystal Structure Determination

description: Related Article: Olga N. Kazheva, Denis M. Chudak, Gennady V. Shilov, Ekaterina A. Komissarova, Irina D. Kosenko, Andrey V. Kravchenko, Irina A. Shilova, Elena V. Shklyaeva, Georgy G. Abashev, Igor B. Sivaev, Vladimir A. Starodub, Lev I. Buravov, Vladimir I. Bregadze, Oleg A. Dyachenko|2018|J.Organomet.Chem.|867|375|doi:10.1016/j.jorganchem.2018.01.050
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.cc1pst1b
title: CCDC 1572972: Experimental Crystal Structure Determination

description: Related Article: Olga N. Kazheva, Denis M. Chudak, Gennady V. Shilov, Ekaterina A. Komissarova, Irina D. Kosenko, Andrey V. Kravchenko, Irina A. Shilova, Elena V. Shklyaeva, Georgy G. Abashev, Igor B. Sivaev, Vladimir A. Starodub, Lev I. Buravov, Vladimir I. Bregadze, Oleg A. Dyachenko|2018|J.Organomet.Chem.|867|375|doi:10.1016/j.jorganchem.2018.01.050
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: 10.5281/zenodo.1167847
title: Research Data For: "Implicit And Explicit Host Effects On Excitons In Pentacene Derivatives"

description: This file was created by Robert J. Charlton on 26th November 2017. It contains all input files necessary to reproduce the results presented in the publication "Implicit and explicit host effects on excitons in pentacene derivatives". The data in this file is organised as follows.

 The folder ONETEP contains input files to perform geometry optimisations, natural bond orbital (NBO) analysis, excited state energy calculations with TDDFT & \Delta SCF and decomposition of Kohn-Sham molecular orbitals in terms of the underlying NGWF basis. Also included are compilations of data used for plotting Figures in the main publication and  the Supporting Information (SI). Further details can be found in the relevant subfolders.

The folder Gaussian contains input and output files for excited state calculations with various exchange-correlation (XC) functionals and solvent environments performed with Gaussian 09. The main XC functionals used are the semi-local PBE and two optimally tuned (OT) range-separated hybrid functionals, OT-LCwPBE and OT-CB3LYP. The file all_rsep_params.txt contains the parameters used for tuning the range-separated functionals; see the SI for more details.

Update: Gaussian folder also contains Density of States (DOS) data.
description: The authors acknowledge support from the Thomas Young Centre under grant TYC-101.
RJC acknowledges studentship support from the EPSRC Centre for Doctoral Training Centre in Theory and Simulation of Materials (EP/L015579/1) and an Imperial College President's PhD Scholarship.
PDH acknowledges support from the Engineering and Physical Sciences Research Council (EPSRC) Platform Grant EP/J015059/1.
APH, PDH, SB and RMF acknowledge funding by the Leverhulme Trust under Research Project Grant RPG-2014-
125. 
NDMH and PDH acknowledge support from the Engineering and Physical Sciences Research Council (EPSRC) Grant EP/P02209X/1.
DOI: 10.14457/bcns.res.2002.4
title: ผลของการบริหารลมปราณไทเก็กต่อสมรรถภาพทางกาย /
DOI: 10.14457/bcns.res.2002.6
title: การติดตามความสามารถในการปฏิบัติงานและคุณลักษณะเชิงวิชาชีพ ของผู้สำเร็จการศึกษาหลักสูตรพยาบาลศาสตรบัณฑิต วิทยาลัยพยาบาลบรมราชชนนี สระบุรี /
DOI: 10.5281/zenodo.1167852
title: Supporting Data And Script For "Productivity, Biodiversity, And Pathogens Influence The Global Hunter-Gatherer Population Density" (Tallavaara Et Al.)

description: This submission contains data and R-script that enable to reproduce the data manipulations and analyses in the paper “Productivity, biodiversity, and pathogens influence the global hunter-gatherer population density” by Miikka Tallavaara, Jussi T. Eronen, and Miska Luoto (PNAS 2018 115 (6) 1232-1237, doi/10.1073/pnas.1715638115). Please, cite the above paper, if you use the files included in this Zenodo record in your work.

Included in the submission are R-script as a pdf-file (Tallavaara_Data_analyses.pdf), global net primary productivity data (Tallavaara_Dataset_1.tif), global biodiversity data (Tallavaara_Dataset_2.tif), and global pathogen stress data (Tallavaara_Dataset_3.tif) as GeoTIFF-files. In addition, submission contain global hunter-gatherer data (Tallavaara_Dataset_4.xls) as xls-file. If these datasets are saved in the working directory they can be read in to the R using the included R-script (Tallavaara_Data_analyses).
DOI: 10.6073/pasta/07873c729f008116249c4f44fc2e6302
title: Standardized directory for US LTER sites. Data for climate, ecosystem, history, and
      research focus. 2016
DOI: 10.14457/bcnr.res.2004.1
title: การดูแลตนเองของผู้สูงอายุ กรณีศึกษา เขตเทศบาลเมืองราชบุรี /
DOI: 10.14457/bcnr.res.2004.2
title: การพัฒนาการคิดวิเคราะห์ของนักศึกษาพยาบาลศาสตรบัณฑิต (ต่อเนื่อง) วิทยาลัยพยาบาลบรมราชชนนี ราชบุรี โดยการเรียนการสอนแบบการใช้ 5 คำถามนักปราชญ์ /
DOI: 10.14457/bcnr.res.2004.3
title: การพัฒนาทักษะการเรียนรู้ โดยโครงการในวิชาไทยศึกษา ของนักศึกษาพยาบาลศาสตรบัณฑิต (ต่อเนื่อง) รุ่น 13 /
DOI: 10.14457/bcnr.res.2004.4
title: ความพึงพอใจของนักศึกษาพยาบาลศาสตรบัณฑิต (ต่อเนื่อง) ชั้นปีที่ 2 ต่อการมีส่วนร่วมในการแก้ปัญหาชุมชนของผู้นำชุมชนและประชาชน /
DOI: 10.14457/bcnr.res.2004.5
title: การพัฒนารูปแบบการสอนทักษะการสื่อสารเพื่อการบำบัด ของนักศึกษาพยาบาลที่ฝึกปฏิบัติงานที่หอผู้ป่วยจิตเวช /
DOI: 10.14457/bcnr.res.2004.6
title: ความสัมพันธ์ระหว่างปัจจัยส่วนบุคคล การสนับสนุนทางสังคมกับเชาวน์อารมณ์ของนักศึกษาพยาบาล วิทยาลัยพยาบาลบรมราชชนนี ราชบุรี /
DOI: 10.14457/bcnr.res.2005.2
title: การสร้างแบบประเมินโดยใช้เกณฑ์การให้คะแนนรูบริคส์ ในวิชาการวิจัยทางการพยาบาล /
DOI: 10.14457/bcnr.res.2003.1
title: การสร้างระเบียบวินัยโดยการปลูกฝังพฤติกรรมประหยัดพลังงานไฟฟ้า ของนักศึกษาพยาบาลศาสตรบัณฑิตในหอพัก วิทยาลัยพยาบาลบรมราชชนนี ราชบุรี /