cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/nv4hdnvhzd.1
title: In silico FRET from simulated dye dynamics

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Single molecule fluorescence resonance energy transfer (smFRET) experiments probe molecular distances on the nanometer scale. In such experiments, distances are recorded from FRET transfer efficiencies via the Förster formula, E = 1 / ( 1 + ( R / R 0 ) 6 ) . The energy transfer however also depends on the mutual orientation of the two dyes used as distance reporter. Since this information is typically inaccessible in FRET experiments, one has to rely on approximations, which reduce the accura... Title of program: md2fret Catalogue Id: AENV_v1_0 Nature of problem Simulation and interpretation of single molecule FRET experiments. Versions of this program held in the CPC repository in Mendeley Data AENV_v1_0; md2fret; 10.1016/j.cpc.2012.10.018
DOI: 10.17632/xv59s4ckxg.1
title: SAWdoubler: A program for counting self-avoiding walks

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract This article presents SAWdoubler, a package for counting the total number Z N of self-avoiding walks (SAWs) on a regular lattice by the length-doubling method, of which the basic concept has been published previously by us. We discuss an algorithm for the creation of all SAWs of length N , efficient storage of these SAWs in a tree data structure, and an algorithm for the computation of correction terms to the count Z 2 N for SAWs of double length, removing all combinations of two intersecting... Title of program: SAWdoubler Catalogue Id: AEOB_v1_0 Nature of problem Computing the number of self-avoiding walks of a given length on a given lattice. Versions of this program held in the CPC repository in Mendeley Data AEOB_v1_0; SAWdoubler; 10.1016/j.cpc.2012.10.026
DOI: 10.5063/f1vt1qb1
title: Daily salmon escapement counts from the OceanAK database, Alaska, 1921-2017

description: As salmon migrate from the marine environment to freshwater streams to spawn, a certain number are allowed to pass through, or escape the salmon fishery (frequently located near the mouth of the freshwater stream) as a management strategy to preserve the species. Escapement data are the enumeration of these migrating fish as they pass upstream, and represent an index of the total abundance of spawning salmon in that particular stream. These data are important for fisheries management, since most salmon harvest occurs in or near freshwater rivers during this migration. Escapement data are collected in a variety of ways. Stationary projects utilize observers stationed along freshwater corridors who count salmon as they pass upriver through weirs or past elevated towers. Sonar equipment placed in the river can also give a stationary escapement count. These counts usually represent a sample, and are expanded to represent a 24h period. Escapement data can also be collected using aerial surveys, where observers in an aircraft provide an index to estimate escapement. In general, escapement counts do not represent total abundance, but instead an index of abundance. Surveys are usually timed to coincide with peak spawning activity, generally in the summer, but in the case of Coho salmon in the fall as well. This dataset contains salmon escapement data extracted from the Alaska Department of Fish and Game's OceanAK database, and contains data from multiple regions in Alaska.
DOI: 10.17632/3nbssh44yn.1
title: The DEPOSIT computer code based on the low rank approximations

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present a new version of the DEPOSIT computer code based on the low rank approximations. This approach is based on the two dimensional cross decomposition of matrices and separated representations of analytical functions. The cross algorithm is available in the distributed package and can be used independently. All integration routines related to the computation of the deposited energy T ( b ) are implemented in a new way (low rank separated representation format on homogeneous meshes). By... Title of program: DEPOSIT 2014 Catalogue Id: AENP_v2_0 Nature of problem For a given impact parameter b to calculate the deposited energy T(b) as a 3D integral over a coordinate space, and ionization probabilities P m (b). For a given energy of the projectile to calculate the total and m-fold electron-loss cross sections using T(b) values on the whole b-mesh. Versions of this program held in the CPC repository in Mendeley Data AENP_v1_0; DEPOSIT; 10.1016/j.cpc.2012.09.028 AENP_v2_0; DEPOSIT 2014; 10.1016/j.cpc.2014.06.012
DOI: 10.17632/9bhyrv2nhf.1
title: MadAnalysis 5, a user-friendly framework for collider phenomenology

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present MadAnalysis 5, a new framework for phenomenological investigations at particle colliders. Based on a C++ kernel, this program allows us to efficiently perform, in a straightforward and user-friendly fashion, sophisticated physics analyses of event files such as those generated by a large class of Monte Carlo event generators. MadAnalysis 5 comes with two modes of running. The first one, easier to handle, uses the strengths of a powerful Python interface in order to implement physic... Title of program: MadAnalysis 5 Catalogue Id: AENO_v1_0 Nature of problem Implementing sophisticated phenomenological analyses in high-energy physics through a flexible, efficient and straightforward fashion, starting from event files such as those produced by Monte Carlo event generators. The events files can have been matched or not to parton-showering and can have been processed or not by a (fast) simulation of a detector. According to the sophistication level of the event files (parton-level, hadron-level, reconstructed-level), one must note that several input for ... Versions of this program held in the CPC repository in Mendeley Data AENO_v1_0; MadAnalysis 5; 10.1016/j.cpc.2012.09.009
DOI: 10.17632/gkxhtzstm2.1
title: A Matlab-based finite-difference solver for the Poisson problem with mixed Dirichlet–Neumann boundary conditions

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract A Matlab-based finite-difference numerical solver for the Poisson equation for a rectangle and a disk in two dimensions, and a spherical domain in three dimensions, is presented. The solver is optimized for handling an arbitrary combination of Dirichlet and Neumann boundary conditions, and allows for full user control of mesh refinement. The solver routines utilize effective and parallelized sparse vector and matrix operations. Computations exhibit high speeds, numerical stability with respec... Title of program: FDMRP 1.0 Catalogue Id: AENQ_v1_0 Nature of problem To solve the Poisson problem in a standard domain with "patchy surface"-type (strongly heterogeneous) Neumann/Dirichlet boundary conditions. Versions of this program held in the CPC repository in Mendeley Data AENQ_v1_0; FDMRP 1.0; 10.1016/j.cpc.2012.09.031
DOI: 10.17632/rxb7j5n5yy.1
title: The DEPOSIT computer code: Calculations of electron-loss cross-sections for complex ions colliding with neutral atoms

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract A description of the DEPOSIT computer code is presented. The code is intended to calculate total and m -fold electron-loss cross-sections ( m is the number of ionized electrons) and the energy T ( b ) deposited to the projectile (positive or negative ion) during a collision with a neutral atom at low and intermediate collision energies as a function of the impact parameter b . The deposited energy is calculated as a 3D integral over the projectile coordinate space in the classical energy-depo... Title of program: DEPOSIT Catalogue Id: AENP_v1_0 Nature of problem For a given impact parameter b to calculate the deposited energy T(b) as a 3D integral over a coordinate space, and ionization probabilities P m (b). For a given energy to calculate the total and m-fold electron-loss cross sections using T(b) values. Versions of this program held in the CPC repository in Mendeley Data AENP_v1_0; DEPOSIT; 10.1016/j.cpc.2012.09.028 AENP_v2_0; DEPOSIT 2014; 10.1016/j.cpc.2014.06.012
DOI: 10.5517/ccdc.csd.cc20w4nq
title: CCDC 1873133: Experimental Crystal Structure Determination

description: Related Article: S. Sedghiniya, J. Soleimannejad, J. Janczak|2019|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|75|412|doi:10.1107/S2053229619003127
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.cc2168cx
title: CCDC 1882858: Experimental Crystal Structure Determination

description: Related Article: Jagoba Martín-Caballero, Beñat Artetxe, Santiago Reinoso, Leire San Felices, Pablo Vitoria, Aitor Larrañaga, José Luis Vilas, Juan M. Gutiérrez-Zorrilla|2019|Inorg.Chem.|58|4365|doi:10.1021/acs.inorgchem.8b03471
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.cc2168dy
title: CCDC 1882859: Experimental Crystal Structure Determination

description: Related Article: Jagoba Martín-Caballero, Beñat Artetxe, Santiago Reinoso, Leire San Felices, Pablo Vitoria, Aitor Larrañaga, José Luis Vilas, Juan M. Gutiérrez-Zorrilla|2019|Inorg.Chem.|58|4365|doi:10.1021/acs.inorgchem.8b03471
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.cc2168fz
title: CCDC 1882860: Experimental Crystal Structure Determination

description: Related Article: Jagoba Martín-Caballero, Beñat Artetxe, Santiago Reinoso, Leire San Felices, Pablo Vitoria, Aitor Larrañaga, José Luis Vilas, Juan M. Gutiérrez-Zorrilla|2019|Inorg.Chem.|58|4365|doi:10.1021/acs.inorgchem.8b03471
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.cc2168g0
title: CCDC 1882861: Experimental Crystal Structure Determination

description: Related Article: Jagoba Martín-Caballero, Beñat Artetxe, Santiago Reinoso, Leire San Felices, Pablo Vitoria, Aitor Larrañaga, José Luis Vilas, Juan M. Gutiérrez-Zorrilla|2019|Inorg.Chem.|58|4365|doi:10.1021/acs.inorgchem.8b03471
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.cc2168h1
title: CCDC 1882862: Experimental Crystal Structure Determination

description: Related Article: Jagoba Martín-Caballero, Beñat Artetxe, Santiago Reinoso, Leire San Felices, Pablo Vitoria, Aitor Larrañaga, José Luis Vilas, Juan M. Gutiérrez-Zorrilla|2019|Inorg.Chem.|58|4365|doi:10.1021/acs.inorgchem.8b03471
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.cc2168j2
title: CCDC 1882863: Experimental Crystal Structure Determination

description: Related Article: Jagoba Martín-Caballero, Beñat Artetxe, Santiago Reinoso, Leire San Felices, Pablo Vitoria, Aitor Larrañaga, José Luis Vilas, Juan M. Gutiérrez-Zorrilla|2019|Inorg.Chem.|58|4365|doi:10.1021/acs.inorgchem.8b03471
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.cc2168k3
title: CCDC 1882864: Experimental Crystal Structure Determination

description: Related Article: Jagoba Martín-Caballero, Beñat Artetxe, Santiago Reinoso, Leire San Felices, Pablo Vitoria, Aitor Larrañaga, José Luis Vilas, Juan M. Gutiérrez-Zorrilla|2019|Inorg.Chem.|58|4365|doi:10.1021/acs.inorgchem.8b03471
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.cc2168l4
title: CCDC 1882865: Experimental Crystal Structure Determination

description: Related Article: Jagoba Martín-Caballero, Beñat Artetxe, Santiago Reinoso, Leire San Felices, Pablo Vitoria, Aitor Larrañaga, José Luis Vilas, Juan M. Gutiérrez-Zorrilla|2019|Inorg.Chem.|58|4365|doi:10.1021/acs.inorgchem.8b03471
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: 10.17632/8vx3dc3p43.1
title: SFOLD — A program package for calculating two-body sfermion decays at full one-loop level in the MSSM

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract SFOLD (Sfermion Full One-Loop Decays) is a Fortran program package for calculating all sfermion two-body decay widths and the corresponding branching ratios at full one-loop level within the MSSM. The package adopts the SUSY Parameter Analysis convention and supports the SUSY Les Houches Accord input and output format. With the SFOLD package we found non-negligible electroweak corrections in bosonic decays of b ̃ , t ̃ and τ ̃ . Title of program: SFOLD Catalogue Id: AEMZ_v1_0 Nature of problem If the MSSM is realized in nature, LHC will produce supersymmetric particles copiously. The best environment for a precise determination of the model parameters would be a high energy e + e - linear collider. Experimental accuracies are expected at the per-cent down to the per-mill level. These must be matched from the theoretical side. Therefore loop calculations are mandatory. Versions of this program held in the CPC repository in Mendeley Data AEMZ_v1_0; SFOLD; 10.1016/j.cpc.2012.05.022
DOI: 10.17632/b8kg5k528x.1
title: Libxc: A library of exchange and correlation functionals for density functional theory

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The central quantity of density functional theory is the so-called exchange–correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with many successfully persisting in the electronic structure community and literature. Here, we present a library that contains routines to evaluate many of these functionals ... Title of program: LIBXC Catalogue Id: AEMU_v1_0 Nature of problem Evaluation of the exchange-correlation energy functional and its derivatives. This is a fundamental part of any atomic, molecular, or solid-state code that uses density-functional theory. Versions of this program held in the CPC repository in Mendeley Data AEMU_v1_0; LIBXC; 10.1016/j.cpc.2012.05.007
DOI: 10.17632/cvm984g257.1
title: XMDS2: Fast, scalable simulation of coupled stochastic partial differential equations

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract XMDS2 is a cross-platform, GPL-licensed, open source package for numerically integrating initial value problems that range from a single ordinary differential equation up to systems of coupled stochastic partial differential equations. The equations are described in a high-level XML-based script, and the package generates low-level optionally parallelised C++ code for the efficient solution of those equations. It combines the advantages of high-level simulations, namely fast and low-error dev... Title of program: XMDS2 Catalogue Id: AENK_v1_0 Nature of problem General coupled initial-value stochastic partial differential equations. Versions of this program held in the CPC repository in Mendeley Data AENK_v1_0; XMDS2; 10.1016/j.cpc.2012.08.016
DOI: 10.5063/f1r20zmm
title: Daily summaries of stream temperature at sites in Alaska, U.S. Geological Survey (USGS)

description: Stream temperature is an important parameter to ecology, climate, and hydrology studies in Alaska. The United States Geological Survey (USGS) takes continuous stream temperature measurements at various sites around the state as part of the National Water Information Service (NWIS). Here the daily min, mean, and max temperature data (degrees C) at 116 stations across Alaska are included. Data are provided in site-level files, with an additional file describing site and station information. USGS generated flags indicating suspect data are also included in each site-level data file. The data was downloaded from USGS via the USGS R package ‘dataRetrieval’. Included in this data package is the R script, ‘USGS_StreamTemperature_Data_Download.R’, that was used to download this data. This package can be used to download similar data from the USGS data repository. The R script includes code that will save all data to one master file, split the files by site (as done here), as well as code that will save data by individual site number, if needed.
DOI: 10.5517/ccdc.csd.cc20w4pr
title: CCDC 1873134: Experimental Crystal Structure Determination

description: Related Article: S. Sedghiniya, J. Soleimannejad, J. Janczak|2019|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|75|412|doi:10.1107/S2053229619003127
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.cc21h9gb
title: CCDC 1891541: Experimental Crystal Structure Determination

description: Related Article: Pankaj Kalita, Amit Malakar, Joydeb Goura, Subhashree Nayak, Juan Manuel Herrera, Enrique Colacio, Vadapalli Chandrasekhar|2019|Dalton Trans.|48|4857|doi:10.1039/C9DT00504H
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.cc21h9hc
title: CCDC 1891542: Experimental Crystal Structure Determination

description: Related Article: Pankaj Kalita, Amit Malakar, Joydeb Goura, Subhashree Nayak, Juan Manuel Herrera, Enrique Colacio, Vadapalli Chandrasekhar|2019|Dalton Trans.|48|4857|doi:10.1039/C9DT00504H
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.cc21h9vq
title: CCDC 1891553: Experimental Crystal Structure Determination

description: Related Article: Pankaj Kalita, Amit Malakar, Joydeb Goura, Subhashree Nayak, Juan Manuel Herrera, Enrique Colacio, Vadapalli Chandrasekhar|2019|Dalton Trans.|48|4857|doi:10.1039/C9DT00504H
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.cc21hb2z
title: CCDC 1891560: Experimental Crystal Structure Determination

description: Related Article: Pankaj Kalita, Amit Malakar, Joydeb Goura, Subhashree Nayak, Juan Manuel Herrera, Enrique Colacio, Vadapalli Chandrasekhar|2019|Dalton Trans.|48|4857|doi:10.1039/C9DT00504H
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.cc21l8qn
title: CCDC 1894401: Experimental Crystal Structure Determination

description: Related Article: Wenlong Lan, Francisco Javier Valverde-Muñoz, Xiaoyun Hao, Yong Dou, M. Carmen Muñoz, Zhen Zhou, Hui Liu, Qingyun Liu, José Antonio Real, Daopeng Zhang|2019|Chem.Commun.|55|4607|doi:10.1039/C9CC01291E
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.cc21l8rp
title: CCDC 1894402: Experimental Crystal Structure Determination

description: Related Article: Wenlong Lan, Francisco Javier Valverde-Muñoz, Xiaoyun Hao, Yong Dou, M. Carmen Muñoz, Zhen Zhou, Hui Liu, Qingyun Liu, José Antonio Real, Daopeng Zhang|2019|Chem.Commun.|55|4607|doi:10.1039/C9CC01291E
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.