cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/8mysn39568.1
title: EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract EPW (Electron–Phonon coupling using Wannier functions) is a program written in Fortran90 for calculating the electron–phonon coupling in periodic systems using density-functional perturbation theory and maximally localized Wannier functions. EPW can calculate electron–phonon interaction self-energies, electron–phonon spectral functions, and total as well as mode-resolved electron–phonon coupling strengths. The calculation of the electron–phonon coupling requires a very accurate sampling of el... Title of program: EPW Catalogue Id: AEHA_v1_0 Nature of problem The calculation of the electron-phonon coupling from first principles requires a very accurate sampling of electron-phonon scattering processes throughout the Brillouin zone; hence reliable calculations can be prohibitively timeconsuming. Versions of this program held in the CPC repository in Mendeley Data AEHA_v1_0; EPW; 10.1016/j.cpc.2010.08.027 AEHA_v2_0; EPW; 10.1016/j.cpc.2016.07.028
DOI: 10.17632/dv5s34g6yw.1
title: ROOT — A C++ framework for petabyte data storage, statistical analysis and visualization

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract ROOT is an object-oriented C++ framework conceived in the high-energy physics (HEP) community, designed for storing and analyzing petabytes of data in an efficient way. Any instance of a C++ class can be stored into a ROOT file in a machine-independent compressed binary format. In ROOT the TTree object container is optimized for statistical data analysis over very large data sets by using vertical data storage techniques. These containers can span a large number of files on local disks, the w... Title of program: ROOT Catalogue Id: AEFA_v1_0 Nature of problem Storage, analysis and visualization of scientific data Versions of this program held in the CPC repository in Mendeley Data AEFA_v1_0; ROOT; 10.1016/j.cpc.2009.08.005 AEFA_v2_0; ROOT; 10.1016/j.cpc.2011.02.008
DOI: 10.17632/hgjgdnyzp6.1
title: XtalOpt: An open-source evolutionary algorithm for crystal structure prediction

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The implementation and testing of XtalOpt, an evolutionary algorithm for crystal structure prediction, is outlined. We present our new periodic displacement (ripple) operator which is ideally suited to extended systems. It is demonstrated that hybrid operators, which combine two pure operators, reduce the number of duplicate structures in the search. This allows for better exploration of the potential energy surface of the system in question, while simultaneously zooming in on the most promis... Title of program: XtalOpt Catalogue Id: AEGX_v1_0 Nature of problem Predicting the crystal structure of a system from its stoichiometry alone remains a grand challenge in computational materials science, chemistry, and physics. Versions of this program held in the CPC repository in Mendeley Data AEGX_v1_0; XtalOpt; 10.1016/j.cpc.2010.07.048 AEGX_v2_0; XtalOpt; 10.1016/j.cpc.2011.06.003 AEGX_v3_0; XtalOpt; 10.1016/j.cpc.2015.09.018
DOI: 10.17632/tk7dpwptkp.1
title: XtalOpt  version r9: An open-source evolutionary algorithm for crystal structure prediction

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract A new version of XtalOpt, an evolutionary algorithm for crystal structure prediction, is available for download from the CPC library or the XtalOpt  website, http://xtalopt.github.io. XtalOpt  is published under the Gnu Public License (GPL), which is an open source license that is recognized by the Open Source Initiative. The new version incorporates many bug-fixes and new features, as detailed below. Title of program: XtalOpt Catalogue Id: AEGX_v3_0 Nature of problem Predicting the crystal structure of a system from its stoichiometry alone remains a grand challenge in computational materials science, chemistry, and physics. Versions of this program held in the CPC repository in Mendeley Data AEGX_v1_0; XtalOpt; 10.1016/j.cpc.2010.07.048 AEGX_v2_0; XtalOpt; 10.1016/j.cpc.2011.06.003 AEGX_v3_0; XtalOpt; 10.1016/j.cpc.2015.09.018
DOI: 10.17632/ktfg4zbkx6.1
title: Reduze – Feynman integral reduction in C++

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Reduze is a computer program for reducing Feynman integrals to master integrals employing a Laporta algorithm. The program is written in C++ and uses classes provided by the GiNaC library to perform the simplifications of the algebraic prefactors in the system of equations. Reduze offers the possibility to run reductions in parallel. Title of program: Reduze Catalogue Id: AEGE_v1_0 Nature of problem Solving large systems of linear equations with Feynman Integrals as unknowns and rational polynomials as prefactors. Versions of this program held in the CPC repository in Mendeley Data AEGE_v1_0; Reduze; 10.1016/j.cpc.2010.03.012
DOI: 10.17632/n6zdmy7m27.1
title: Browndye: A software package for Brownian dynamics

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract A new software package, Browndye, is presented for simulating the diffusional encounter of two large biological molecules. It can be used to estimate second-order rate constants and encounter probabilities, and to explore reaction trajectories. Browndye builds upon previous knowledge and algorithms from software packages such as UHBD, SDA, and Macrodox, while implementing algorithms that scale to larger systems. Title of program: Browndye Catalogue Id: AEGT_v1_0 Nature of problem Exploration and determination of rate constants of bimolecular interactions involving large biological molecules. Versions of this program held in the CPC repository in Mendeley Data AEGT_v1_0; Browndye; 10.1016/j.cpc.2010.07.022
DOI: 10.17632/tkn6pd8n4k.1
title: Nonlinear Boltzmann equation for the homogeneous isotropic case: Minimal deterministic Matlab program

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The homogeneous isotropic Boltzmann equation (HIBE) is a fundamental dynamic model for many applications in thermodynamics, econophysics and sociodynamics. Despite recent hardware improvements, the solution of the Boltzmann equation remains extremely challenging from the computational point of view, in particular by deterministic methods (free of stochastic noise). This work aims to improve a deterministic direct method recently proposed [V.V. Aristov, Kluwer Academic Publishers, 2001] for so... Title of program: HOMISBOLTZ Catalogue Id: AEGN_v1_0 Nature of problem The problem consists in integrating the homogeneous Boltzmann equation for a generic collisional kernel in case of isotropic symmetry, by a deterministic direct method. Difficulties arise from the multi-dimensionality of the collisional operator and from satisfying the conservation of particle number and energy (momentum is trivial for this test case) as accurately as possible, in order to preserve the late dynamics. Versions of this program held in the CPC repository in Mendeley Data AEGN_v1_0; HOMISBOLTZ; 10.1016/j.cpc.2010.06.041
DOI: 10.17632/zdhrs4jx6d.1
title: HepML, an XML-based format for describing simulated data in high energy physics

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In this paper we describe a HepML format and a corresponding C++ library developed for keeping complete description of parton level events in a unified and flexible form. HepML tags contain enough information to understand what kind of physics the simulated events describe and how the events have been prepared. A HepML block can be included into event files in the LHEF format. The structure of the HepML block is described by means of several XML Schemas. The Schemas define necessary informati... Title of program: libhepml Catalogue Id: AEGL_v1_0 Nature of problem Monte Carlo simulation in high energy physics is divided into several stages. Various programs exist for these stages. In this article we are interested in interfacing different Monte Carlo event generators via data files, in particular, Matrix Element (ME) generators and Showering and Hadronization (SH) generators. There is a widely accepted format for data files for such interfaces - Les Houches Event Format (LHEF). Although information kept in a LHEF file is enough for proper working of SH ge ... Versions of this program held in the CPC repository in Mendeley Data AEGL_v1_0; libhepml; 10.1016/j.cpc.2010.06.026
DOI: 10.18112/openneuro.ds001229.v1.0.1
title: Neural Evidence of the Strategic Choice Between Working Memory and Episodic Memory in Prospective Remembering.
DOI: 10.18112/openneuro.ds001796.v1.1.0
title: Bilingualism and the brain
DOI: 10.25919/5c8ac052c08d1
title: Parkes observations for project P860 semester 2018OCTS_06

description: This is a request for observing time for the initial follow-up of pulsar discoveries from the low-latitude Galactic plane section of the HTRU survey (P630). We are in the final stages of our first pass processing with our periodicity search algorithm, and have already discovered 106 previously unknown pulsars. We expect that processing should be complete within the 2018OCTS semester. Extrapolation and population synthesis shows that the Galactic plane survey should result in a further 5 discoveries.

Interesting science can usually only be derived from a new pulsar after confirmation and a follow-up timing campaign is carried out. One year of initial timing is the minimum timespan required to fully characterise any newly-discovered pulsars, essential for deriving pulsar parameters such as the characteristic age, magnetic ?eld strength, spin-down rate, as well as to detect any unexpected behaviour of the pulsar which might result from emission instabilities.

This follow-up timing project is necessary for identifying any interesting pulsar systems discovered from the HTRU Galactic plane survey. Since all of the pulsars on the observing list here are being followed-up for the first time, they will produce completely new and exciting results. In addition, this timing project will enable a large-scale examination of the Galactic plane pulsar population, exploring the true boundaries of pulsar parameter space. Given the large number of discoveries expected and the long integration length required, this dedicated follow-up timing campaign is vital for achieving our science goals.
DOI: 10.5063/f1bv7dwf
title: Federally recognized Alaskan tribes and village locations

description: There are 229 federally recognized tribes in the state of Alaska. These tribes are eligible for funding and services from the Bureau of Indian Affairs (BIA). The list of federally recognized tribes in Alaska was obtained from the National Conference of State Legislature (http://www.ncsl.org/research/state-tribal-institute/list-of-federal-and-state-recognized-tribes.aspx). Locations were assigned based on the village name, and were geolocated using the United States Geological Survey places dataset. The output data file (federally_recognized_tribes_geolocated.csv) includes the name, city, region, and coordinates associated with each federally recognized tribe in Alaska. The package also includes the .Rmd file (tribes_geolocating.Rmd) detailing the processing steps and the rendered .html file (tribes_geolocating.html), which includes a datatable and interactive map.
DOI: 10.5063/f1q23xj4
title: Historic air temperatures in Alaska for 1901-2015, with spatial subsetting by region

description: The purpose of this project is to extract historic average Alaskan air temperatures across different time intervals for periods of interest (e.g. spawning season, growing season, monthly averages) across different regions of Alaska. Details on the extraction can be found in the file "AirTempHistoric.ipynb" within this package. In particular, the data files in this package comprise records for regional and temporal subsets of the original dataset, with the regional divisions determined by the SASAP (State of Alaska's Salmon and People) project. These data were derived from the "Historical Monthly Temperature - 1 km CRU TS" dataset, available at http://ckan.snap.uaf.edu/dataset/historical-monthly-temperature-1-km-cru-ts. The Historical Monthly Temperature - 1 km CRU TS dataset was created by Matthew Leonawicz, Michael Lindgren, Tom Kurkowski (takurkowski@alaska.edu), Scott Rupp, and John Walsh, funded by the Arctic Landscape Conservation Cooperative, Western Alaska Landscape Conservation Cooperative, and Northwest Boreal Landscape Conservation Cooperative (LCCs) and the Alaska Climate Science Center and is licensed under Creative Commons Attribution 4.0 (https://creativecommons.org/licenses/by/4.0/).
DOI: 10.17632/42hb3hb2tt.1
title: Meep: A flexible free-software package for electromagnetic simulations by the FDTD method

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract This paper describes Meep, a popular free implementation of the finite-difference time-domain (FDTD) method for simulating electromagnetism. In particular, we focus on aspects of implementing a full-featured FDTD package that go beyond standard textbook descriptions of the algorithm, or ways in which Meep differs from typical FDTD implementations. These include pervasive interpolation and accurate modeling of subpixel features, advanced signal processing, support for nonlinear materials via P... Title of program: Meep Catalogue Id: AEFU_v1_0 Nature of problem Classical electrodynamics Versions of this program held in the CPC repository in Mendeley Data AEFU_v1_0; Meep; 10.1016/j.cpc.2009.11.008
DOI: 10.17632/444yd7f7rd.1
title: AFMPB: An adaptive fast multipole Poisson–Boltzmann solver for calculating electrostatics in biomolecular systems

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson–Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of the fast multipole method in which the exponential expansions are used t... Title of program: AFMPB Catalogue Id: AEGB_v1_1 Nature of problem Numerical solution of the linearized Poisson-Boltzmann equation that describes electrostatic interactions of molecular systems in ionic solutions. Versions of this program held in the CPC repository in Mendeley Data AEGB_v1_0; AFMPB: Adaptive Fast Multipole Poisson-Boltzmann Solver; 10.1016/j.cpc.2010.02.015 AEGB_v1_1; AFMPB; 10.1016/j.cpc.2013.05.012 AEGB_v2_0; Parallel AFMPB; 10.1016/j.cpc.2014.12.022
DOI: 10.17632/4tjtrdw9xy.1
title: Limits, discovery and cut optimization for a Poisson process with uncertainty in background and signal efficiency: TRolke 2.0

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract A C++ class was written for the calculation of frequentist confidence intervals using the profile likelihood method. Seven combinations of Binomial, Gaussian, Poissonian and Binomial uncertainties are implemented. The package provides routines for the calculation of upper and lower limits, sensitivity and related properties. It also supports hypothesis tests which take uncertainties into account. It can be used in compiled C++ code, in Python or interactively via the ROOT analysis framework. Title of program: TRolke version 2.0 Catalogue Id: AEFT_v1_0 Nature of problem The problem is to calculate a frequentist confidence interval on the parameter of a Poisson process with statistical or systematic uncertainties in signal efficiency or background. Versions of this program held in the CPC repository in Mendeley Data AEFT_v1_0; TRolke version 2.0; 10.1016/j.cpc.2009.11.001
DOI: 10.17632/d344ysr5yc.1
title: SuperIso Relic: A program for calculating relic density and flavor physics observables in Supersymmetry

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We describe SuperIso Relic, a public program for evaluation of relic density and flavor physics observables in the minimal supersymmetric extension of the Standard Model (MSSM). SuperIso Relic is an extension of the SuperIso program which adds to the flavor observables of SuperIso the computation of all possible annihilation and coannihilation processes of the LSP which are required for the relic density calculation. All amplitudes have been generated at the tree level with FeynArts/FormCalc,... Title of program: SuperIso Relic Catalogue Id: AEGD_v1_0 Nature of problem Calculation of the lightest supersymmetric particle relic density, as well as flavor physics observables, in order to derive constraints on the supersymmetric parameter space. Versions of this program held in the CPC repository in Mendeley Data AEGD_v1_0; SuperIso Relic; 10.1016/j.cpc.2010.03.010 AEGD_v2_0; SuperIso Relic v3.0; 10.1016/j.cpc.2011.03.019
DOI: 10.17632/gm5zh6gxh7.1
title: Parallel AFMPB solver with automatic surface meshing for calculation of molecular solvation free energy

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present PAFMPB, an updated and parallel version of the AFMPB software package for fast calculation of molecular solvation-free energy. The new version has the following new features: (1) The adaptive fast multipole method and the boundary element methods are parallelized; (2) A tool is embedded for automatic molecular VDW/SAS surface mesh generation, leaving the requirement for a mesh file at input optional; (3) The package provides fast calculation of the total solvation-free energy, incl... Title of program: Parallel AFMPB Catalogue Id: AEGB_v2_0 Nature of problem Numerical solution of the linearized Poisson-Boltzmann equation that describes electrostatic interactions of molecular systems in ionic solutions. Versions of this program held in the CPC repository in Mendeley Data AEGB_v1_0; AFMPB: Adaptive Fast Multipole Poisson-Boltzmann Solver; 10.1016/j.cpc.2010.02.015 AEGB_v1_1; AFMPB; 10.1016/j.cpc.2013.05.012 AEGB_v2_0; Parallel AFMPB; 10.1016/j.cpc.2014.12.022
DOI: 10.17632/wvxn8hnfby.1
title: SuperIso Relic v3.0: A program for calculating relic density and flavour physics observables: Extension to NMSSM

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract SuperIso Relic v3.0 is a public program for evaluation of relic density and flavour physics observables in the minimal supersymmetric extension of the Standard Model (MSSM) and next-to-minimal extension of the Standard Model (NMSSM). SuperIso Relic is an extension of the SuperIso program which adds to the flavour observables of SuperIso the computation of all possible annihilation and coannihilation processes of the LSP which are required for the relic density calculation. All amplitudes have... Title of program: SuperIso Relic v3.0 Catalogue Id: AEGD_v2_0 Nature of problem Calculation of the lightest supersymmetric particle relic density, as well as flavour physics observables, in the MSSM and NMSSM, in order to derive constraints on the supersymmetric parameter space. Versions of this program held in the CPC repository in Mendeley Data AEGD_v1_0; SuperIso Relic; 10.1016/j.cpc.2010.03.010 AEGD_v2_0; SuperIso Relic v3.0; 10.1016/j.cpc.2011.03.019
DOI: 10.5517/ccdc.csd.cc1ng96m
title: CCDC 1533080: Experimental Crystal Structure Determination

description: Related Article: Huiying Liu, Zhendong Liu, Wei Jiang, Hongbing Fu|2019|J.Solid State Chem.|274|47|doi:10.1016/j.jssc.2019.03.017
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.cc1q6qh4
title: CCDC 1585386: Experimental Crystal Structure Determination

description: Related Article: Ana B. Buades, Victor S. Arderiu, Lindley Maxwell, Martín Amoza, Duane Choquesillo-Lazarte, Núria Aliaga-Alcalde, Clara Viñas, Francesc Teixidor, Eliseo Ruiz|2019|Chem.Commun.|55|3825|doi:10.1039/C9CC01123D
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.cc1z4g5r
title: CCDC 1821534: Experimental Crystal Structure Determination

description: Related Article: Zi-ao Zong, Chuan-bin Fan, Xia Zhang, Xiang-min Meng, Fan Jin, Yu-hua Fan|2019|Microporous and Mesoporous Materials|282|82|doi:10.1016/j.micromeso.2019.03.014
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.ccvkgmg
title: CCDC 791356: Experimental Crystal Structure Determination

description: Related Article: Takashiro Akitsu, Tomoaki Hiratsuka, Yoshikazu, Aritake, Atsuo Yamazaki, and Shinji Matsuoka|2011|Cobalt: Characteristics, Compounds and Applications||185|
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.ccvkgnh
title: CCDC 791357: Experimental Crystal Structure Determination

description: Related Article: Takashiro Akitsu, Tomoaki Hiratsuka, Yoshikazu, Aritake, Atsuo Yamazaki, and Shinji Matsuoka|2011|Cobalt: Characteristics, Compounds and Applications||185|
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.ccvkgpj
title: CCDC 791358: Experimental Crystal Structure Determination

description: Related Article: Takashiro Akitsu, Tomoaki Hiratsuka, Yoshikazu, Aritake, Atsuo Yamazaki, and Shinji Matsuoka|2011|Cobalt: Characteristics, Compounds and Applications||185|
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.