cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/sv6n9p24ry.1
title: Gaussian quadrature rule for arbitrary weight function and interval

description: Abstract A program for calculating abscissas and weights of Gaussian quadrature rules for arbitrary weight functions and intervals is reported. The program is written in Mathematica. The only requirement is that the moments of the weight function can be evaluated analytically in Mathematica. The result is a FORTRAN subroutine ready to be utilized for quadrature. Title of program: AWGQ Catalogue Id: ADVB_v1_0 Nature of problem Integration of functions. Versions of this program held in the CPC repository in Mendeley Data ADVB_v1_0; AWGQ; 10.1016/j.cpc.2004.12.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/sz2z8gw8sz.1
title: L1Packv2: A Mathematica package for minimizing an ℓ 1 -penalized functional

description: Abstract L1Packv2 is a Mathematica package that contains a number of algorithms that can be used for the minimization of an ℓ_1 -penalized least squares functional. The algorithms can handle a mix of penalized and unpenalized variables. Several instructive examples are given. Also, an implementation that yields an exact output whenever exact data are given is provided. Title of program: L1Packv2.m Catalogue Id: AEBP_v1_0 Nature of problem Minimization of L 1 -penalized least squares functionals Versions of this program held in the CPC repository in Mendeley Data AEBP_v1_0; L1Packv2.m; 10.1016/j.cpc.2008.07.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/tgn6x4c4pp.1
title: A numerical differentiation library exploiting parallel architectures

description: Abstract We present a software library for numerically estimating first and second order partial derivatives of a function by finite differencing. Various truncation schemes are offered resulting in corresponding formulas that are accurate to order O (h), O (h^2 ), and O (h^4 ), h being the differencing step. The derivatives are calculated via forward, backward and central differences. Care has been taken that only feasible points are used in the case where bound constraints are imposed on the variabl... Title of program: NDL (Numerical Differentiation Library) Catalogue Id: AEDG_v1_0 Nature of problem The numerical estimation of derivatives at several accuracy levels is a common requirement in many computational tasks, such as optimization, solution of nonlinear systems, etc. The parallel implementation that exploits systems with multiple CPUs is very important for large scale and computationally expensive problems. Versions of this program held in the CPC repository in Mendeley Data AEDG_v1_0; NDL (Numerical Differentiation Library); 10.1016/j.cpc.2009.02.004 AEDG_v2_0; NDL-v2.0; 10.1016/j.cpc.2014.04.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/y5jx6nzn8j.1
title: -XSummer- Transcendental functions and symbolic summation in Form

description: Abstract Harmonic sums and their generalizations are extremely useful in the evaluation of higher-order perturbative corrections in quantum field theory. Of particular interest have been the so-called nested sums, where the harmonic sums and their generalizations appear as building blocks, originating for example, from the expansion of generalized hypergeometric functions around integer values of the parameters. In this paper we discuss the implementation of several algorithms to solve these sums by a... Title of program: XSummer Catalogue Id: ADXQ_v1_0 Nature of problem Systematic expansion of higher transcendental functions in a small parameter. The expansions arise in the calculation of loop integrals in perturbative quantum field theory. Versions of this program held in the CPC repository in Mendeley Data ADXQ_v1_0; XSummer; 10.1016/j.cpc.2005.12.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.5281/zenodo.3466423
title: Three-Enzyme Phosphorylase Cascade for Integrated Production of Short-chain Cellodextrins

description: Cellodextrins are linear β-1,4-gluco-oligosaccharides that are well soluble in water up to a degree of polymerization (DP) of ~6. Soluble cellodextrins have promising applications as nutritional ingredients. A DP-controlled, bottom-up synthesis from expedient substrates is desired for their bulk production. Here, we developed a three-enzyme glycoside phosphorylase cascade for the conversion of sucrose and glucose into the short-chain cellodextrins (DP range 3 – 6). The cascade reaction involves iterative β-1,4-glucosylation of glucose from α-glucose 1-phosphate (αGlc1-P) donor that is formed in situ from sucrose and phosphate. With final concentration and yield of soluble cellodextrins set as targets for the biocatalytic synthesis, we identified, and partly optimized, three major factors of reaction efficiency: the ratio of enzyme activities; the ratio of sucrose and glucose; and the phosphate concentration used. We demonstrate efficient use of the phosphate/αGlc1-P shuttle for cellodextrins production and obtain the soluble product at 40 g/L under near complete utilization of the donor substrate offered (88 mol.% from 200 mM sucrose). The productivity was 16 g/(L h). Through a simple two-step route, the soluble cellodextrins were recovered from the reaction mixtures in ≥ 95% purity and ~92% yield. Overall, this study provides the basis for their integrated production.
DOI: 10.5281/zenodo.3466424
title: Three-Enzyme Phosphorylase Cascade for Integrated Production of Short-chain Cellodextrins

description: Cellodextrins are linear β-1,4-gluco-oligosaccharides that are well soluble in water up to a degree of polymerization (DP) of ~6. Soluble cellodextrins have promising applications as nutritional ingredients. A DP-controlled, bottom-up synthesis from expedient substrates is desired for their bulk production. Here, we developed a three-enzyme glycoside phosphorylase cascade for the conversion of sucrose and glucose into the short-chain cellodextrins (DP range 3 – 6). The cascade reaction involves iterative β-1,4-glucosylation of glucose from α-glucose 1-phosphate (αGlc1-P) donor that is formed in situ from sucrose and phosphate. With final concentration and yield of soluble cellodextrins set as targets for the biocatalytic synthesis, we identified, and partly optimized, three major factors of reaction efficiency: the ratio of enzyme activities; the ratio of sucrose and glucose; and the phosphate concentration used. We demonstrate efficient use of the phosphate/αGlc1-P shuttle for cellodextrins production and obtain the soluble product at 40 g/L under near complete utilization of the donor substrate offered (88 mol.% from 200 mM sucrose). The productivity was 16 g/(L h). Through a simple two-step route, the soluble cellodextrins were recovered from the reaction mixtures in ≥ 95% purity and ~92% yield. Overall, this study provides the basis for their integrated production.
DOI: 10.17632/2z2s9n97jt.1
title: SusyMath: A Mathematica package for quantum superfield calculations

description: Abstract SusyMath is a Mathematica package for quantum superfield calculations. It defines a standard form to translate the correction to the effective action corresponding to a given supergraph into a Mathematica expression, which is then evaluated and simplified. Several functions for manipulations of these expressions are provided, and the package also has the ability to save the outcomes of its calculations in form. Title of program: SusyMath Catalogue Id: ADYQ_v1_0 Nature of problem Evaluate quantum corrections to the effective action of supersymmetric field theories, formulated in the superfield formalism, both in three- and four-spacetime dimensions. Versions of this program held in the CPC repository in Mendeley Data ADYQ_v1_0; SusyMath; 10.1016/j.cpc.2006.11.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4t4ssjfryb.1
title: AMBRE—a Mathematica package for the construction of Mellin–Barnes representations for Feynman integrals

description: Abstract The Mathematica toolkit AMBRE derives Mellin-Barnes (MB) representations for Feynman integrals in d = 4 - 2 ε dimensions. It may be applied for tadpoles as well as for multi-leg multi-loop scalar and tensor integrals. The package uses a loop-by-loop approach and aims at lowest dimensions of the final MB representations. The present version works fine for planar Feynman diagrams. The output may be further processed by the package MB for the determination of its singularity structure in ε. The ... Title of program: AMBRE Catalogue Id: ADZR_v1_0 Nature of problem Derivation of a representation for a Feynman diagram with L loops and N internal lines in d dimensions by Mellin-Barnes integrals; the subsequent evaluation, after an analytical continuation in ε = (4 -d)/2, has to be done with other packages. Versions of this program held in the CPC repository in Mendeley Data ADZR_v1_0; AMBRE; 10.1016/j.cpc.2007.07.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/699nwtvshn.1
title: Corrected ISICSoo class version

description: Abstract The Coster–Kronig enhancement factor calculation for M _3 shell x-ray production cross sections was found to be incorrect in both ISICSoo class (Batič et al. (2012) [1]) and isics program (Cipolla (2013) [2]). The affected functions of ISICSoo class have been corrected. The resulting X-ray production cross sections are modified by less than 15%, while ionization cross sections are unchanged. Title of program: ISICSoo Catalogue Id: AEKN_v1_1 Nature of problem Ionization and X-ray production cross section calculations for ion-atom collisions. Versions of this program held in the CPC repository in Mendeley Data AEKN_v1_0; ISICSoo; 10.1016/j.cpc.2011.10.004 AEKN_v1_1; ISICSoo; 10.1016/j.cpc.2013.02.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/7pxkpcrwxb.1
title: Identification of clusters in computer experiments with periodic boundary conditions

description: Abstract Title of program: Cluster Identification Catalogue number: ACKZ Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue) Computer for which the program is designed and others on which it is operable: IBM, Siemens, Fujitsu and others with a FORTRAN 77 compiler Computer: IBM 3090/Siemens 7890; Installation: Kernforschungszentrum Karlsruhe, Karlsruhe, Fed. Rep. Germany Operating system: MVS/SP 2.1.3 (XA) Programming language use... Title of program: CLUSTER IDENTIFICATION Catalogue Id: ACKZ_v1_0 Nature of problem In many computer programs simulating many-body problems, patterns topologically connected have to be determined. This problem arises especially in Monte-Carlo and molecular dynamics calculations simulating nucleation or cluster formation, respectively. Versions of this program held in the CPC repository in Mendeley Data ACKZ_v1_0; CLUSTER IDENTIFICATION; 10.1016/0010-4655(86)90011-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/k3552cpgy6.1
title: QCDMAPT_F: Fortran version of QCDMAPT package

description: Abstract The QCDMAPT program package facilitates computations in the framework of dispersive approach to Quantum Chromodynamics. The QCDMAPT_F version of this package enables one to perform such computations with Fortran, whereas the previous version was developed for use with Maple system. The QCDMAPT_F package possesses the same basic features as its previous version. Namely, it embodies the calculated explicit expressions for relevant spectral functions up to the four–loop level and the subroutines... Title of program: QCDMAPT F Catalogue Id: AEGP_v2_0 Nature of problem A central object of the dispersive (or "analytic") approach to Quantum Chromodynamics [2, 3] is the so-called spectral function, which can be calculated by making use of the strong running coupling. At the one-loop level the latter has a quite simple form and the relevant spectral function can easily be calculated. However, at the higher loop levels the strong running coupling has a rather cumbersome structure. Here, the explicit calculation of corresponding spectral functions represents a somew ... Versions of this program held in the CPC repository in Mendeley Data AEGP_v1_0; QCDMAPT; 10.1016/j.cpc.2010.06.040 AEGP_v2_0; QCDMAPT F; 10.1016/j.cpc.2011.05.020 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/x3k3my485z.1
title: COOL: A code for dynamic Monte Carlo simulation of molecular dynamics

description: Abstract COOL is a program to simulate evaporative and sympathetic cooling for a mixture of two gases co-trapped in a harmonic potential. The collisions involved are assumed to be exclusively elastic, and losses are due to evaporation from the trap. Each particle is followed individually in its trajectory, consequently properties such as spatial densities or energy distributions can be readily evaluated. The code can be used sequentially, by employing one output as input for another run. The code can ... Title of program: COOL Catalogue Id: AEHJ_v1_0 Nature of problem Simulation of the sympathetic process occurring for two molecular gases co-trapped in a deep optical trap. Versions of this program held in the CPC repository in Mendeley Data AEHJ_v1_0; COOL; 10.1016/j.cpc.2010.09.015 AEHJ_v2_0; COOL; 10.1016/j.cpc.2011.09.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/x8t6ycyxxh.1
title: LMD — Calculation of longitudinal momentum distributions in the single ionization of helium by ion impact

description: Abstract A program is presented which calculates the final-state longitudinal momentum distributions of the ejected electron and recoil-ion for the single ionization of helium-like targets by both light and heavy-ion impact. The longitudinal momentum distributions are evaluated within a wave treatment. The continuum-distorted-wave (CDW) and continuum-distorted-wave eikonal-initial-state (CDW-EIS) approximations are used throughout. The program considered here extends a previously published program ION... Title of program: LMD Catalogue Id: ACJT_v2_0 [ADHV] Nature of problem LMD calculates the singly differential cross sections of the longitudinal momentum distributions of the ejected electron and recoil-ion in single ionization of helium by either light or heavy-ion impact. Versions of this program held in the CPC repository in Mendeley Data ACJT_v1_0; ION; 10.1016/0010-4655(92)90155-R ACJT_v2_0; LMD; 10.1016/S0010-4655(98)00019-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/yxjk8mdr7t.1
title: XFIT: A package for simulating and fitting X-ray powder diffraction patterns

description: Title of program: XFIT Catalogue Id: ACKY_v1_0 Nature of problem A structure hypothesis relative to a powder, a polycrystalline or a glassy material can be tested by comparison between the experimental X- ray powder pattern and a calculated one. Versions of this program held in the CPC repository in Mendeley Data ACKY_v1_0; XFIT; 10.1016/0010-4655(84)90166-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/326cftgs6h.1
title: A layer-multiple-scattering method for phononic crystals and heterostructures of such

description: Abstract We present a computer program to calculate the frequency band structure of an infinite phononic crystal, and the transmission, reflection and absorption of elastic waves by a slab of this crystal. The crystal consists of a stack of identical slices parallel to a given surface; the slice may consist of multilayers of non-overlapping spheres of given periodicity parallel to the surface and homogeneous plates. The elastic coefficients of the various components of the crystal may be complex funct... Title of program: MULTEL Catalogue Id: ADUT_v1_0 Nature of problem Calculation of the complex band structure associated with a given surface of a phononic crystal, and of the transmission, reflection and absorption coefficients of elastic waves by a slab of the crystal parallel to the given surface. We note that the ordinary frequency band structure of the infinite crystal is contained within the complex band structure of any surface of the crystal. Versions of this program held in the CPC repository in Mendeley Data ADUT_v1_0; MULTEL; 10.1016/j.cpc.2004.11.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/45kv9b4k7j.1
title: Characterization of composite nanoparticles using an improved light scattering program for coated spheres

description: Abstract The objectives of this paper are twofold. First, the paper developed an improved algorithm to perform light scattering calculations by coated spheres. The improved algorithm was implemented in FORTRAN90 as a subroutine to allow flexible application of the code. Second, the new program was applied to the characterization of composite aluminum nanoparticles. In this application, multiple elements of the Mueller scattering matrix were measured at multiple angles to infer the properties of the na... Title of program: CMIE Catalogue Id: AEFX_v1_0 Nature of problem Among various scientific and engineering applications, it is highly desirable to have an efficient, reliable, and flexible program to perform scattering calculations for coated spherical particles. Though several programs are publicly available and can perform such calculations, they are designed for more complicated scatterers (non-spherical, multilayered particles etc.). As a result, their efficiency and reliability are usually not satisfactory when applied to coated spheres. Therefore, this p ... Versions of this program held in the CPC repository in Mendeley Data AEFX_v1_0; CMIE; 10.1016/j.cpc.2010.01.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/55rdy6fdyc.1
title: Eucb: A C++ program for molecular dynamics trajectory analysis

description: Abstract Eucb is a standalone program for geometrical analysis of molecular dynamics trajectories of protein systems. The program is written in GNU C++ and it can be installed in any operating system running a C++ compiler. The program performs its analytical tasks based on user supplied keywords. The source code is freely available from http://stavrakoudis.econ.uoi.gr/eucb under LGPL 3 license. Title of program: Eucb Catalogue Id: AEIC_v1_0 Nature of problem Analysis of molecular dynamics trajectories. Versions of this program held in the CPC repository in Mendeley Data AEIC_v1_0; Eucb; 10.1016/j.cpc.2010.11.032 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/djc9m95vw7.1
title: Efficient evolution of unpolarized and polarized parton distributions with QCD-Pegasus

description: Abstract The Fortran package QCD-Pegasus is presented. This program provides fast, flexible and accurate solutions of the evolution equations for unpolarized and polarized parton distributions of hadrons in perturbative QCD. The evolution is performed using the symbolic moment-space solutions on a one-fits-all Mellin inversion contour. User options include the order of the evolution including the next-to-next-to-leading order in the unpolarized case, the type of the evolution including an emulation of... Title of program: QCD-Pegasus Version: 1.0 Catalogue Id: ADVN_v1_0 Nature of problem Solution of the evolution equations for the unpolarized and polarized parton distributions of hadrons at leading order (LO), next-to-leading order and next-to-next-to-leading order of perturbative QCD. Evolution performed either with a fixed number n f of effectively massless quark flavours or in the variable-n f scheme. The calculation of observables from the parton distributions is not part of the present package. Versions of this program held in the CPC repository in Mendeley Data ADVN_v1_0; QCD-Pegasus Version: 1.0; 10.1016/j.cpc.2005.03.103 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/frd6dr5g2v.1
title: Simulation of thermally stimulated dipolar processes in dielectrics

description: Title of program: TSP Catalogue Id: ACKP_v1_0 Nature of problem "Program TSP simulates the phenomena produced in a solid dipolar sample submitted to thermal cycles while in an external electric field: dipolar orientation and thermal randomization ... CORRECTION SUMMARY: Vol:Year:Page 0:unpublished:unpublished ""000ACORRECTION 22/12/77"" ""Unpublished correction to simulation of thermally stimulated dipolar processes in dielectrics."" A. Linkens; J. Vanderschueren; P. Parot; J. Gasiot" Versions of this program held in the CPC repository in Mendeley Data ACKP_v1_0; TSP; 10.1016/0010-4655(78)90038-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/fsjdn25h64.1
title: Normal coordinate analysis of crystals

description: Title of program: NORMAL COORDINATE ANALYSIS Catalogue Id: ACKJ_v1_0 Nature of problem A program has been written for solving the vibrational secular equation in cartesian coordinates and for adjusting a set of force constants to give a fit of calculated and observed frequencies, which are measured by means of infrared transmission spectroscopy. Versions of this program held in the CPC repository in Mendeley Data ACKJ_v1_0; NORMAL COORDINATE ANALYSIS; 10.1016/0010-4655(75)90077-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/hrhgjkdbvz.1
title: BtoVVana: the package for analysis of B s 0 → J / ψ ϕ and B d 0 → J / ψ K ∗ decays

description: Abstract C++ package BtoVVana is aimed to extract physics parameters in decays of the scalar neutral B-meson to two vector particles in the intermediate state, and two leptons and two pseudoscalar mesons in the final state. An improved angular moments method is implemented in the package BtoVVana: the method uses the time dependent weighting functions and time-integrated observables with variable upper time limit. These observables allow to keep full time informative contents of the decay. By using th... Title of program: BtoVVana Catalogue Id: ADXE_v1_0 Nature of problem The package BtoVVana has been developed to study the performance of the angular moments method of the ΔΓ determination from analysis of untagged decays B 0 s → J/ψ(→ Μ + Μ - )φ(→ K + K - ). By using the package BtoVVana it was shown that the method of angular moments gives stable results and is found to be an efficient and flexible tool for measurements with B 0 s → J/ψφ and B 0 d → J/ψK* decays. Versions of this program held in the CPC repository in Mendeley Data ADXE_v1_0; BtoVVana; 10.1016/j.cpc.2005.11.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)