cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc21l8sq
title: CCDC 1894403: 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: 10.17632/bw8h3rvb4m.1
title: AlterBBN: A program for calculating the BBN abundances of the elements in alternative cosmologies

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We describe AlterBBN, a public C program for evaluating the abundances of the elements generated by Big-Bang Nucleosynthesis (BBN). This program enables the user to compute the abundances of the elements in the Standard Model of cosmology, and additionally provides possibilities to alter the assumptions of the cosmological model in order to study their consequences on the abundances of the elements. In particular the baryon-to-photon ratio, the effective number of neutrinos and the neutron li... Title of program: AlterBBN Catalogue Id: AEMH_v1_0 Nature of problem Calculation of the abundances of the elements during Big-Bang Nucleosynthesis (BBN). Versions of this program held in the CPC repository in Mendeley Data AEMH_v1_0; AlterBBN; 10.1016/j.cpc.2012.03.018
DOI: 10.17632/ct4zj2pfcc.1
title: LINPRO: Linear inverse problem library for data contaminated by statistical noise

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The library LINPRO which provides the solution to the linear inverse problem for data contaminated by a statistical noise is presented. The library makes use of two methods: Maximum Entropy Method and Singular Value Decomposition. As an example it has been applied to perform an analytic continuation of the imaginary time propagator obtained within the Quantum Monte Carlo method. Title of program: LINPRO v1.0 Catalogue Id: AEMT_v1_0 Nature of problem LINPRO library solves linear inverse problems with arbitrary kernel and arbitrary external constraints imposed on the solution. Versions of this program held in the CPC repository in Mendeley Data AEMT_v1_0; LINPRO v1.0; 10.1016/j.cpc.2012.05.005
DOI: 10.17632/g965bpw9cd.1
title: LAMMPS framework for dynamic bonding and an application modeling DNA

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We have extended the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to support directional bonds and dynamic bonding. The framework supports stochastic formation of new bonds, breakage of existing bonds, and conversion between bond types. Bond formation can be controlled to limit the maximal functionality of a bead with respect to various bond types. Concomitant with the bond dynamics, angular and dihedral interactions are dynamically introduced between newly connected tri... Title of program: LAMMPS Framework for Directional Dynamic Bonding Catalogue Id: AEME_v1_0 Nature of problem Simulating coarse-grain models capable of chemistry e.g. DNA hybridization dynamics. Versions of this program held in the CPC repository in Mendeley Data AEME_v1_0; LAMMPS Framework for Directional Dynamic Bonding; 10.1016/j.cpc.2012.03.005
DOI: 10.17632/jk9vg99tnk.1
title: CASS—CFEL-ASG software suite

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The Max Planck Advanced Study Group (ASG) at the Center for Free Electron Laser Science (CFEL) has created the CFEL-ASG Software Suite CASS to view, process and analyse multi-parameter experimental data acquired at Free Electron Lasers (FELs) using the CFEL-ASG Multi Purpose (CAMP) instrument Strüder et al. (2010) [6]. The software is based on a modular design so that it can be adjusted to accommodate the needs of all the various experiments that are conducted with the CAMP instrument. In fa... Title of program: CASS Catalogue Id: AEMP_v1_0 Nature of problem Analysis and visualization of scientic data acquired at Free-Electron-Lasers Versions of this program held in the CPC repository in Mendeley Data AEMP_v1_0; CASS; 10.1016/j.cpc.2012.04.023
DOI: 10.17632/yw95dy7vbz.1
title: Lambert W function for applications in physics

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The Lambert W ( x ) function and its possible applications in physics are presented. The actual numerical implementation in C++ consists of Halley’s and Fritsch’s iterations with initial approximations based on branch-point expansion, asymptotic series, rational fits, and continued-logarithm recursion. Title of program: LambertW Catalogue Id: AENC_v1_0 Nature of problem Find fast and accurate numerical implementation for the Lambert W function. Versions of this program held in the CPC repository in Mendeley Data AENC_v1_0; LambertW; 10.1016/j.cpc.2012.07.008
DOI: 10.25505/fiz.icsd.cc2169p8
title: CSD 1882899: Experimental Crystal Structure Determination

description: Related Article: Ana Arteaga,  Lei Zhang,  Sarah Hickam,  Mateusz Dembowski,  Peter Burns,  May Nyman|2019|Chem.-Eur.J.|25|6087|doi:10.1002/chem.201806227
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21wfbq
title: CCDC 1903193: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold and Phil S. Baran|2019|CSD Communication|||
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.cc21wfcr
title: CCDC 1903194: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold and Phil S. Baran|2019|CSD Communication|||
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.ccrpb4w
title: CCDC 705688: Experimental Crystal Structure Determination

description: Related Article: Brian W. Skelton, Murray V. Baker, Charlotte C. Williams|2019|CSD Communication|||
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/fxm4v3mrzx.1
title: SCTE: An open-source Perl framework for testing equipment control and data acquisition

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract SCTE intends to provide a simple, yet powerful, framework for building data acquisition and equipment control systems for experimental Physics, and correlated areas. Via its SCTE::Instrument module, RS-232, USB, and LAN buses are supported, and the intricacies of hardware communication are encapsulated underneath an object oriented abstraction layer. Written in Perl, and using the SCPI protocol, enabled instruments can be easily programmed to perform a wide variety of tasks. While this work p... Title of program: SCTE Catalogue Id: AELZ_v1_0 Nature of problem Automation of experiments and data acquisition often requires expensive equipment and in-house development of software applications. Nowadays personal computers and test equipment come with fast and easy-to-use communication ports. Instrument vendors often supply application programs capable of controlling such devices, but are very restricted in terms of functionalities. For instance, they are not capable of controlling more than one test equipment at a same time or to automate repetitive tasks ... Versions of this program held in the CPC repository in Mendeley Data AELZ_v1_0; SCTE; 10.1016/j.cpc.2012.02.013
DOI: 10.17632/mrj654w4ms.1
title: QuTiP 2: A Python framework for the dynamics of open quantum systems

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present version 2 of QuTiP, the Quantum Toolbox in Python. Compared to the preceding version [J.R. Johansson, P.D. Nation, F. Nori, Comput. Phys. Commun. 183 (2012) 1760.], we have introduced numerous new features, enhanced performance, and made changes in the Application Programming Interface (API) for improved functionality and consistency within the package, as well as increased compatibility with existing conventions used in other scientific software packages for Python. The most signi... Title of program: QuTiP: The Quantum Toolbox in Python Catalogue Id: AEMB_v2_0 Nature of problem Dynamics of open quantum systems Versions of this program held in the CPC repository in Mendeley Data AEMB_v1_0; QuTiP: The Quantum Toolbox in Python; 10.1016/j.cpc.2012.02.021 AEMB_v2_0; QuTiP: The Quantum Toolbox in Python; 10.1016/j.cpc.2012.11.019
DOI: 10.17632/ntscr2777k.1
title: QuTiP: An open-source Python framework for the dynamics of open quantum systems

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present an object-oriented open-source framework for solving the dynamics of open quantum systems written in Python. Arbitrary Hamiltonians, including time-dependent systems, may be built up from operators and states defined by a quantum object class, and then passed on to a choice of master equation or Monte Carlo solvers. We give an overview of the basic structure for the framework before detailing the numerical simulation of open system dynamics. Several examples are given to illustrate... Title of program: QuTiP: The Quantum Toolbox in Python Catalogue Id: AEMB_v1_0 Nature of problem Dynamics of open quantum systems Versions of this program held in the CPC repository in Mendeley Data AEMB_v1_0; QuTiP: The Quantum Toolbox in Python; 10.1016/j.cpc.2012.02.021 AEMB_v2_0; QuTiP: The Quantum Toolbox in Python; 10.1016/j.cpc.2012.11.019
DOI: 10.17632/yjn3m97k7w.1
title: Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Massively parallel computers now permit the molecular dynamics (MD) simulation of multi-million atom systems on time scales up to the microsecond. However, the subsequent analysis of the resulting simulation trajectories has now become a high performance computing problem in itself. Here, we present software for calculating X-ray and neutron scattering intensities from MD simulation data that scales well on massively parallel supercomputers. The calculation and data staging schemes used maxim... Title of program: Sassena Catalogue Id: AELW_v1_0 Nature of problem Recent developments in supercomputing allow molecular dynamics simulations to generate large trajectories spanning millions of frames and thousands of atoms. The structural and dynamical analysis of these trajectories requires analysis algorithms which use parallel computation and IO schemes to solve the computational task in a practical amount of time. The particular computational and IO requirements very much depend on the particular analysis algorithm. In scattering calculations a very freque ... Versions of this program held in the CPC repository in Mendeley Data AELW_v1_0; Sassena; 10.1016/j.cpc.2012.02.010
DOI: 10.17632/93cnkcwn75.1
title: Lemon: An MPI parallel I/O library for data encapsulation using LIME

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We introduce Lemon, an MPI parallel I/O library that provides efficient parallel I/O of both binary and metadata on massively parallel architectures. Motivated by the demands of the Lattice Quantum Chromodynamics community, the data is stored in the SciDAC Lattice QCD Interchange Message Encapsulation format. This format allows for storing large blocks of binary data and corresponding metadata in the same file. Even if designed for LQCD needs, this format might be useful for any application w... Title of program: Lemon Catalogue Id: AELP_v1_0 Nature of problem Distributed file I/O with metadata Versions of this program held in the CPC repository in Mendeley Data AELP_v1_0; Lemon; 10.1016/j.cpc.2012.01.016
DOI: 10.17632/h7557pb92b.1
title: The SISCone jet algorithm optimised for low particle multiplicities

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The SISCone jet algorithm is a seedless infrared-safe cone jet algorithm. There exists an implementation which is highly optimised for a large number of final state particles. However, in fixed-order perturbative calculations with a small number of final state particles, it turns out that the computer time needed for the jet clustering of this implementation is comparable to the computer time of the matrix elements. This article reports on an implementation of the SISCone algorithm optimised ... Title of program: siscone_parton Catalogue Id: AELF_v1_0 Nature of problem Clustering of particles into jets. Versions of this program held in the CPC repository in Mendeley Data AELF_v1_0; siscone_parton; 10.1016/j.cpc.2011.12.007
DOI: 10.17632/hzmzt2p7yb.1
title: IBAR: Interacting boson model calculations for large system sizes

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Scaling the system size of the interacting boson model-1 (IBM-1) into the realm of hundreds of bosons has many interesting applications in the field of nuclear structure, most notably quantum phase transitions in nuclei. We introduce IBAR, a new software package for calculating the eigenvalues and eigenvectors of the IBM-1 Hamiltonian, for large numbers of bosons. Energies and wavefunctions of the nuclear states, as well as transition strengths between them, are calculated using these values.... Title of program: IBAR Catalogue Id: AELI_v1_0 Nature of problem Construction and diagonalization of large Hamiltonian matrices, using reduced matrix elements of the d-boson creation operator. Versions of this program held in the CPC repository in Mendeley Data AELI_v1_0; IBAR; 10.1016/j.cpc.2011.12.024
DOI: 10.17632/zrcpg6s3yw.1
title: The orbifolder: A tool to study the low-energy effective theory of heterotic orbifolds

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The orbifolder is a program developed in C++ that computes and analyzes the low-energy effective theory of heterotic orbifold compactifications. The program includes routines to compute the massless spectrum, to identify the allowed couplings in the superpotential, to automatically generate large sets of orbifold models, to identify phenomenologically interesting models (e.g. MSSM-like models) and to analyze their vacuum configurations. Title of program: orbifolder Catalogue Id: AELR_v1_0 Nature of problem Calculating the low energy spectrum of heterotic orbifold compactifications. Versions of this program held in the CPC repository in Mendeley Data AELR_v1_0; orbifolder; 10.1016/j.cpc.2012.01.026
DOI: 10.17632/5m3494zzw2.1
title: HPAM: Hirshfeld partitioned atomic multipoles

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l_max on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole moments and the electrostatic potential (ESP) surrounding a molecule with their reference ab initio ... Title of program: HPAM Catalogue Id: AEKP_v1_0 Nature of problem An ab initio molecular charge density ρ mol (r) is partitioned into Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge densities ρ a (r) on a grid. Atomic charges q a and multipoles Q lm a are calculated from the partitioned atomic charge densities ρ a (r) by numerical integration. Versions of this program held in the CPC repository in Mendeley Data AEKP_v1_0; HPAM; 10.1016/j.cpc.2011.10.003
DOI: 10.17632/75yvz7grn4.1
title: An open-source library for the numerical modeling of mass-transfer in solid oxide fuel cells

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The generation of direct current electricity using solid oxide fuel cells (SOFCs) involves several interplaying transport phenomena. Their simulation is crucial for the design and optimization of reliable and competitive equipment, and for the eventual market deployment of this technology. An open-source library for the computational modeling of mass-transport phenomena in SOFCs is presented in this article. It includes several multicomponent mass-transport models (i.e. Fickian, Stefan–Maxwel... Title of program: multiSpeciesTransportModels Catalogue Id: AEKB_v1_0 Nature of problem This software provides a library of models for the simulation of the steady state mass and momentum transport in a multispecies gas mixture, possibly in a porous medium. The software is particularly designed to be used as the mass-transport library for the modeling of solid oxide fuel cells (SOFC). When supplemented with other submodels, such as thermal and charge-transport ones, it allows the prediction of the cell polarization curve and hence the cell performance. Versions of this program held in the CPC repository in Mendeley Data AEKB_v1_0; multiSpeciesTransportModels; 10.1016/j.cpc.2011.08.003
DOI: 10.17632/j395mv8477.1
title: FeynArts model file for MSSM transition counterterms from DREG to DRED

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The FeynArts model file MSSMdreg2dred implements MSSM transition counterterms which can convert one-loop Green functions from dimensional regularization to dimensional reduction. They correspond to a slight extension of the well-known Martin/Vaughn counterterms, specialized to the MSSM, and can serve also as supersymmetry-restoring counterterms. The paper provides full analytic results for the counterterms and gives one- and two-loop usage examples. The model file can simplify combining MS-parton..... Title of program: MSSMdreg2dred.mod Catalogue Id: AEKR_v1_0 Nature of problem The computation of one-loop Feynman diagrams in the minimal supersymmetric standard model (MSSM) requires regularization. Two schemes, dimensional regularization and dimensional reduction are both common but have different pros and cons. In order to combine the advantages of both schemes one would like to easily convert existing results from one scheme into the other. Versions of this program held in the CPC repository in Mendeley Data AEKR_v1_0; MSSMdreg2dred.mod; 10.1016/j.cpc.2011.10.010
DOI: 10.17632/tb3tsvwz7r.1
title: Data for: Pore structure evolution of low-rank coal in China

description: Mineral composition of the sample, data were obtained by XRD analysis and calculated the Rietveld quantitative XRD method.
DOI: 10.25919/5c8a5667e8ec3
title: Parkes observations for project P885 semester 2018OCTS_10

description: We propose to observe PSR J1622-4950 and 1E1547.0-5408 weekly, two
of three magnetars known to currently emit radio pulsations, to
track their rotation, flux density, and polarisation. Less frequently
we will monitor XTE J1810-197, which used to emit radio pulsations,
to be on the lookout for its revival - as recently happened with PSR
J1622-4950, which turned on in 2017 after more than 2 years dormant!
These observations yield a continuous record of torque, illuminating
the continued release of magnetic energy. Our broader aims are to
develop a better understanding of the dynamical behaviour of magnetar
magnetospheres, and to establish the conditions under which radio
emission takes place therein, in addition to characterising their
variable radio emission in order to place constraints on the emission
mechanisms, which in at least some respects differ from those of
ordinary pulsars.
DOI: 10.17632/jdxjvrkstw.1
title: The MOLDY short-range molecular dynamics package

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We describe a parallelised version of the MOLDY molecular dynamics program. This Fortran code is aimed at systems which may be described by short-range potentials and specifically those which may be addressed with the embedded atom method. This includes a wide range of transition metals and alloys. MOLDY provides a range of options in terms of the molecular dynamics ensemble used and the boundary conditions which may be applied. A number of standard potentials are provided, and the modular ... Title of program: MOLDY Catalogue Id: AEJU_v1_0 Nature of problem Moldy addresses the problem of many atoms (of order 10^6) interacting via a classical interatomic potential on a timescale of microseconds. It is designed for problems where statistics must be gathered over a number of equivalent runs, such as measuring thermodynamic properities, diffusion, radiation damage, fracture, twinning deformation, nucleation and growth of phase transitions, sputtering etc. In the vast majority of materials, the interactions are non-pairwise, and the code must be able ... Versions of this program held in the CPC repository in Mendeley Data AEJU_v1_0; MOLDY; 10.1016/j.cpc.2011.07.014