cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.3557389
title: Product Datasheets of MIDE Piezoelectric Energy Harvesters V20W & V25W And Product Datasheet of Brüel & Kjaer LDS 406-408 Electromagnetic Shaker

description: Product datasheets containing technical information used for products' technical analyses as vibration energy harvesters: Product Datasheet LDS V406 and V408 shakers, Brüel & Kjaer, Nærum, Denmark (2012). Product Datasheet Volture Piezoelectric Energy Harvesters (including V20W and V25W), Midé Technology Corporation, Massachusetts, USA, rev. no. 002 ed. (2013). Product Datasheet for Materials Properties of Volture Piezoelectric Products (including V20W and V25W), Midé Technology Corporation, Massachusetts, USA (Retrieved 2013).
DOI: 10.5281/zenodo.3557407
title: Carp yield projections based on climatic scenarios

description: Carp yield projections based on managerial and climatic scenarios. "Debrecen" and "Szeged" are Hungarian cities, representing Northern and the Southern regions of the Great Plain, Hungary.
DOI: 10.5281/zenodo.3557408
title: Carp yield projections based on climatic scenarios

description: Carp yield projections based on managerial and climatic scenarios. "Debrecen" and "Szeged" are Hungarian cities, representing Northern and the Southern regions of the Great Plain, Hungary.
DOI: 10.5519/qd.34379n8u
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.14469/hpc/6353
title: Conformational analysis of buten-2-ol, 6 G = -233.688502

description: Gaussian Calculation
DOI: 10.14469/hpc/6354
title: Conformational analysis of buten-2-ol, 5 G=-233.689343

description: Gaussian Calculation
DOI: 10.17632/5xx24nzp5m.1
title: POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

description: Abstract POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program Library in 1987, and since that time we have considerably improved the program and made it more portable, and we have added several new capabilities, resulting in the present improved version 4. The methods used are variational or conventional transition state theory and multidimensional semiclassical ad... Title of program: POLYRATE 4.0.1 Catalogue Id: ABBD_v2_0 [ACJC] Nature of problem The program calculates unimolecular and bimolecular chemical reaction rates of polyatomic species (and also of atoms and diatoms as special cases) from analytic potential energy functions or electronic structure input files. Rate constants may be calculated for canonical or micro- canonical ensembles and for reactions in the gas phase or solid state or at gas-solid interfaces. In addition, rates may be calculated for adiabatic and diabatic reactions in which one or more of the vibrational modes ... Versions of this program held in the CPC repository in Mendeley Data ABBD_v1_0; POLYRATE; 10.1016/0010-4655(87)90069-5 ABBD_v2_0; POLYRATE 4.0.1; 10.1016/0010-4655(92)90012-N ABBD_v3_0; POLYRATE, version 6.5; 10.1016/0010-4655(95)00037-G This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/j2b66f5djg.1
title: MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants

description: Abstract MORATE (Molecular Orbital RATE calculations) is a computer program for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The dynamical methods used are conventional or variational transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. Variational transition states are found by a one-dimensional search of generalized-transition... Title of program: MORATE, version 6.5/P6.5-M5.05mn Catalogue Id: ACLM_v2_0 [ADBO] Nature of problem The program calculates chemical reaction rate coefficients for uni- molecular or bimolecular gas-phase reactions. Rate constants can be computed for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational and other vibrational modes in thermal equilibrium. Versions of this program held in the CPC repository in Mendeley Data ACLM_v1_0; MORATE version 4.5/P4.5-M5.03; 10.1016/0010-4655(93)90172-9 ACLM_v2_0; MORATE, version 6.5/P6.5-M5.05mn; 10.1016/0010-4655(95)00038-H This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/r5s6td37g4.1
title: The density matrix renormalization group for strongly correlated electron systems: A generic implementation

description: Abstract The purpose of this paper is (i) to present a generic and fully functional implementation of the density-matrix renormalization group (DMRG) algorithm, and (ii) to describe how to write additional strongly-correlated electron models and geometries by using templated classes. Besides considering general models and geometries, the code implements Hamiltonian symmetries in a generic way and parallelization over symmetry-related matrix blocks. Title of program: DMRG++ Catalogue Id: AEDJ_v1_0 Nature of problem Strongly correlated electrons systems, display a broad range of important phenomena, and their study is a major area of research in condensed matter physics. In this context, model Hamiltonians are used to simulate the relevant interactions of a given compound, and the relevant degrees of freedom. These studies rely on the use of tight-binding lattice models that consider electron localization, where states on one site can be labeled by spin and orbital degrees of freedom. The calculation of pro ... Versions of this program held in the CPC repository in Mendeley Data AEDJ_v1_0; DMRG++; 10.1016/j.cpc.2009.02.016 AEDJ_v2_0; DMRG++; 10.1016/j.cpc.2012.04.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.5281/zenodo.3557388
title: Product Datasheets of MIDE Piezoelectric Energy Harvesters V20W & V25W And Product Datasheet of Brüel & Kjaer LDS 406-408 Electromagnetic Shaker

description: Product datasheets containing technical information used for products' technical analyses as vibration energy harvesters: Product Datasheet LDS V406 and V408 shakers, Brüel & Kjaer, Nærum, Denmark (2012). Product Datasheet Volture Piezoelectric Energy Harvesters (including V20W and V25W), Midé Technology Corporation, Massachusetts, USA, rev. no. 002 ed. (2013). Product Datasheet for Materials Properties of Volture Piezoelectric Products (including V20W and V25W), Midé Technology Corporation, Massachusetts, USA (Retrieved 2013).
DOI: 10.14469/hpc/6355
title: Conformational analysis of buten-2-ol, 4 G=-233.689346

description: Gaussian Calculation
DOI: 10.14469/hpc/6356
title: Conformational analysis of buten-2-ol, 3 G=-233.689719

description: Gaussian Calculation
DOI: 10.14469/hpc/6357
title: Conformational analysis of buten-2-ol, 2 G=-233.689819

description: Gaussian Calculation
DOI: 10.14469/hpc/6358
title: Conformational analysis of buten-2-ol, 1 G=-233.689769

description: Gaussian Calculation
DOI: 10.14469/hpc/6359
title: Conformational analysis of buten-2-ol, 7 G=-233.688183

description: Gaussian Calculation
DOI: 10.17632/7dp2yzht5k.1
title: MonALISA: An agent based, dynamic service system to monitor, control and optimize distributed systems

description: Abstract The MonALISA (Monitoring Agents in a Large Integrated Services Architecture) framework provides a set of distributed services for monitoring, control, management and global optimization for large scale distributed systems. It is based on an ensemble of autonomous, multi-threaded, agent-based subsystems which are registered as dynamic services. They can be automatically discovered and used by other services or clients. The distributed agents can collaborate and cooperate in performing a wide r... Title of program: MonALISA Catalogue Id: AEEZ_v1_0 Nature of problem To monitor and control distributed computing clusters and grids, the network infrastructure, the storage systems, and the applications used on such facilities. The monitoring information gathered is used for developing the required higher level services, the components that provide decision support and some degree of automated decisions and for maintaining and optimizing workflow in large scale distributed systems. Versions of this program held in the CPC repository in Mendeley Data AEEZ_v1_0; MonALISA; 10.1016/j.cpc.2009.08.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/ghnnyr5dk7.1
title: POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

description: Abstract POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program Library in 1987, and version 4.0.1 was submitted in 1992. Since that time many new capabilities have been added, old ones have been improved, and the code has been made more portable and user-friendly, resulting in the present improved version 6.5. The methods used are variational or conventional transit... Title of program: POLYRATE, version 6.5 Catalogue Id: ABBD_v3_0 [ADBN] Nature of problem The program calculates unimolecular and bimolecular chemical reaction rates of polyatomic species (and also of atoms and diatoms as special cases). Rate constants may be calculated for canonical or micro- canonical ensembles and for reactions in the gas phase or solid state or at gas-solid interfaces. In addition, rates may be calculated for adiabatic and diabatic reactions in which one or more of the vibrational modes is restricted to the ground state or to the first excited state, while the tr ... Versions of this program held in the CPC repository in Mendeley Data ABBD_v1_0; POLYRATE; 10.1016/0010-4655(87)90069-5 ABBD_v2_0; POLYRATE 4.0.1; 10.1016/0010-4655(92)90012-N ABBD_v3_0; POLYRATE, version 6.5; 10.1016/0010-4655(95)00037-G This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/jgxx5s85tg.1
title: ABCRATE: A program for the calculation of atom-diatom reaction rates

description: Abstract ABCRATE is a computer program for the calculation of atom-diatom chemical reaction rates for systems with collinear-dominated dynamics. The dynamical methods used are conventional or generalized transition state theory (GTST) and multidimensional semiclassical approximations for tunneling and nonclassical reflection. The GTST methods included in this version of the program are the canonical and improved canonical variational transition state theory (VTST) and the canonical unified statistical... Title of program: ABCRATE version 10.0 Catalogue Id: ADHL_v1_0 Nature of problem The program calculates bimolecular atom-diatom chemical reaction rates using global or semi-global analytical potential energy surfaces. Versions of this program held in the CPC repository in Mendeley Data ADHL_v1_0; ABCRATE version 10.0; 10.1016/S0010-4655(97)00137-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vthkwx9hbj.1
title: Implementation of the SU(2) Hamiltonian symmetry for the DMRG algorithm

description: Abstract In the Density Matrix Renormalization Group (DMRG) algorithm (White, 1992, 1993) [1,2], Hamiltonian symmetries play an important rôle. Using symmetries, the matrix representation of the Hamiltonian can be blocked. Diagonalizing each matrix block is more efficient than diagonalizing the original matrix. This paper explains how the the DMRG++ code (Alvarez, 2009) [3] has been extended to handle the non-local SU(2) symmetry in a model independent way. Improvements in CPU times compared to runs w... Title of program: DMRG++ Catalogue Id: AEDJ_v2_0 Nature of problem Strongly correlated electrons systems, display a broad range of important phenomena, and their study is a major area of research in condensed matter physics. In this context, model Hamiltonians are used to simulate the relevant interactions of a given compound, and the relevant degrees of freedom. These studies rely on the use of tight-binding lattice models that consider electron localization, where states on one site can be labeled by spin and orbital degrees of freedom. The calculation of pro ... Versions of this program held in the CPC repository in Mendeley Data AEDJ_v1_0; DMRG++; 10.1016/j.cpc.2009.02.016 AEDJ_v2_0; DMRG++; 10.1016/j.cpc.2012.04.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/2wgw4dsdnm.1
title: The FermiFab toolbox for fermionic many-particle quantum systems

description: Abstract This paper introduces the FermiFab toolbox for many-particle quantum systems. It is mainly concerned with the representation of (symbolic) fermionic wavefunctions and the calculation of corresponding reduced density matrices (RDMs). The toolbox transparently handles the inherent antisymmetrization of wavefunctions and incorporates the creation/annihilation formalism. Thus, it aims at providing a solid base for a broad audience to use fermionic wavefunctions with the same ease as matrices in M... Title of program: FermiFab Catalogue Id: AEIN_v1_0 Nature of problem Representation of fermionic wavefunctions, computation of RDMs (reduced density matrices) and handing of the creation/annihilation operator formalism. Versions of this program held in the CPC repository in Mendeley Data AEIN_v1_0; FermiFab; 10.1016/j.cpc.2011.01.028 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/6b5s7sbg23.1
title: Continuous-time quantum Monte Carlo impurity solvers

description: Abstract Continuous-time quantum Monte Carlo impurity solvers are algorithms that sample the partition function of an impurity model using diagrammatic Monte Carlo techniques. The present paper describes codes that implement the interaction expansion algorithm originally developed by Rubtsov, Savkin, and Lichtenstein, as well as the hybridization expansion method developed by Werner, Millis, Troyer, et al. These impurity solvers are part of the ALPS-DMFT application package and are accompanied by an i... Title of program: dmft Catalogue Id: AEIL_v1_0 Nature of problem Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly important role in the theory of "correlated electron" materials as auxiliary problems whose solution gives the "dynamical mean field" approximation to the self energy and local correlation functions. Versions of this program held in the CPC repository in Mendeley Data AEIL_v1_0; dmft; 10.1016/j.cpc.2010.12.050 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/6kb9w7yd8b.1
title: A program for the Bayesian Neural Network in the ROOT framework

description: Abstract We present a Bayesian Neural Network algorithm implemented in the TMVA package (Hoecker et al., 2007 [1]), within the ROOT framework (Brun and Rademakers, 1997 [2]). Comparing to the conventional utilization of Neural Network as discriminator, this new implementation has more advantages as a non-parametric regression tool, particularly for fitting probabilities. It provides functionalities including cost function selection, complexity control and uncertainty estimation. An example of such app... Title of program: TMVA-BNN Catalogue Id: AEJX_v1_0 Nature of problem Non-parametric fitting of multivariate distributions. Versions of this program held in the CPC repository in Mendeley Data AEJX_v1_0; TMVA-BNN; 10.1016/j.cpc.2011.07.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/76233tt7cn.1
title: NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

description: Abstract The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWCh... Title of program: NWChem Catalogue Id: AEGI_v1_0 Nature of problem Large-scale atomistic simulations of chemical and biological systems require efficient and reliable methods for ground and excited solutions of many-electron Hamiltonian, analysis of the potential energy surface, and dynamics. Versions of this program held in the CPC repository in Mendeley Data AEGI_v1_0; NWChem; 10.1016/j.cpc.2010.04.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/sx29g8wryr.1
title: ms2: A molecular simulation tool for thermodynamic properties

description: Abstract This work presents the molecular simulation program ms2 that is designed for the calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small electro-neutral molecules. ms2 features the two main molecular simulation techniques, molecular dynamics (MD) and Monte-Carlo. It supports the calculation of vapor-liquid equilibria of pure fluids and multi-component mixtures described by rigid molecular models on the basis of the grand equilibrium method. Furthermore, it is... Title of program: <i>ms</i>2 Catalogue Id: AEJF_v1_0 Nature of problem Calculation of application oriented thermodynamic properties for rigid molecules: vapor-liquid equilibria of pure fluids and multi-component mixtures, thermal and caloric data as well as transport properties. Versions of this program held in the CPC repository in Mendeley Data AEJF_v1_0; <i>ms</i>2; 10.1016/j.cpc.2011.04.026 AEJF_v2_0; <i>ms</i>2; 10.1016/j.cpc.2014.07.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vn9xs85wht.1
title: MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory

description: Abstract We present a computer program, MORATE (Molecular Orbital RATE calculations), for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The potential energies, gradients, and higher derivatives of the potential are calculated whenever needed by semiempirical molecular orbital theory without the intermediary of a global or semiglobal fit. The dynamical methods used are conventional or variatio... Title of program: MORATE version 4.5/P4.5-M5.03 Catalogue Id: ACLM_v1_0 Nature of problem The program calculates chemical reaction rate coefficients for unimolecular or bimolecular gas-phase reactions. Rate constants can be computed for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational, and other vibrational modes in thermal equilibrium. Versions of this program held in the CPC repository in Mendeley Data ACLM_v1_0; MORATE version 4.5/P4.5-M5.03; 10.1016/0010-4655(93)90172-9 ACLM_v2_0; MORATE, version 6.5/P6.5-M5.05mn; 10.1016/0010-4655(95)00038-H This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.21227/c03b-8207
title: Handwritten Telugu Gunintam క (Ka)

description: Dataset for Telugu Handwritten Gunintam
DOI: 10.21227/phg6-m127
title: Handwritten Telugu Gunintam క (Ka)

description: Dataset for Telugu Handwritten Gunintam
DOI: 10.15151/esrf-es-187178058
title: Zika NS5 RNA Dependent RNA Polymerase in complex with 5’UTR RNA promoter
DOI: 10.17632/dzk6frrs69.1
title: BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

description: Abstract BerkeleyGW is a massively parallel computational package for electron excited-state properties that is based on the many-body perturbation theory employing the ab initio GW and GW plus Bethe–Salpeter equation methodology. It can be used in conjunction with many density-functional theory codes for ground-state properties, including PARATEC, PARSEC, Quantum ESPRESSO, SIESTA, and Octopus. The package can be used to compute the electronic and optical properties of a wide variety of material syste... Title of program: BerkeleyGW Catalogue Id: AELG_v1_0 Nature of problem The excited state properties of materials involve the addition or subtraction of electrons as well as the optical excitations of electron-hole pairs. The excited particles interact strongly with other electrons in a material system. This interaction affects the electronic energies, wavefunctions and lifetimes. It is well known that ground-state theories, such as standard methods based on density-functional theory, fail to correctly capture this physics. Versions of this program held in the CPC repository in Mendeley Data AELG_v1_0; BerkeleyGW; 10.1016/j.cpc.2011.12.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/n3s9f96jwp.1
title: AESS: Accelerated Exact Stochastic Simulation

description: Abstract The Stochastic Simulation Algorithm (SSA) developed by Gillespie provides a powerful mechanism for exploring the behavior of chemical systems with small species populations or with important noise contributions. Gene circuit simulations for systems biology commonly employ the SSA method, as do ecological applications. This algorithm tends to be computationally expensive, so researchers seek an efficient implementation of SSA. In this program package, the Accelerated Exact Stochastic Simulatio... Title of program: AESS Catalogue Id: AEJW_v1_0 Nature of problem Simulation of chemical systems, particularly with low species populations, can be accurately performed using Gillespie's method of stochastic simulation. Numerous variations on the original stochastic simulation algorithm have been developed, including approaches that produce results with statistics that exactly match the chemical master equation (CME) as well as other approaches that approximate the CME. Versions of this program held in the CPC repository in Mendeley Data AEJW_v1_0; AESS; 10.1016/j.cpc.2011.07.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)