cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.833324
title: Entropy：A concept that is not a physical quantity

description: PHYSICS ESSAYS ( Volume 25, Issue 2 (June 2012) ) P172~176 URL: http://physicsessays.org/toc/phes/25/2 Entropy: A concept that is not a physical quantity Shufeng-zhang College of Physics, Central South University, 932 Lushan south Road, Changsha 410083, China E-mail: uhsgnahz@126.com Abstract : This study has demonstrated that entropy is not a physical quantity, that is, the physical quantity called entropy does not exist. If the efficiency of heat engine is defined as η = W/W1, and the reversible cycle is considered to be the Stirling cycle, then, given ∮dQ/T = 0, we can prove ∮dW/T = 0 and ∮d/T = 0. If ∮dQ/T = 0, ∮dW/T = 0 and ∮dE/T = 0 are thought to define new system state variables, such definitions would be absurd. The fundamental error of entropy is that in any reversible process, the polytropic process function Q is not a single-valued function of T, in thermodynamics, the P-V diagram should be P-V-T diagram, and the key step of Σ[(ΔQ)/T)] to ∫dQ/T doesn’t hold. Similarly, ∮dQ/T = 0, ∮dW/T = 0 and ∮dE/T = 0 do not hold, either. Since the absolute entropy of Boltzmann is used to explain Clausius entropy and the unit (J/K) of the former is transformed from the latter, the non-existence of Clausius entropy simultaneously denies Boltzmann entropy.
DOI: 10.6084/m9.figshare.833325.v1
title: Entropy: A concept that is not a physical quantity

description: PHYSICS ESSAYS ( Volume 25, Issue 2 (June 2012) ) P172~176 URL: http://physicsessays.org/toc/phes/25/2 Entropy: A concept that is not a physical quantity Shufeng-zhang College of Physics, Central South University, 932 Lushan south Road, Changsha 410083, China E-mail: uhsgnahz@126.com Abstract : This study has demonstrated that entropy is not a physical quantity, that is, the physical quantity called entropy does not exist. If the efficiency of heat engine is defined as η = W/W1, and the reversible cycle is considered to be the Stirling cycle, then, given ∮dQ/T = 0, we can prove ∮dW/T = 0 and ∮d/T = 0. If ∮dQ/T = 0, ∮dW/T = 0 and ∮dE/T = 0 are thought to define new system state variables, such definitions would be absurd. The fundamental error of entropy is that in any reversible process, the polytropic process function Q is not a single-valued function of T, in thermodynamics, the P-V diagram should be P-V-T diagram, and the key step of Σ[(ΔQ)/T)] to ∫dQ/T doesn’t hold. Similarly, ∮dQ/T = 0, ∮dW/T = 0 and ∮dE/T = 0 do not hold, either. Since the absolute entropy of Boltzmann is used to explain Clausius entropy and the unit (J/K) of the former is transformed from the latter, the non-existence of Clausius entropy simultaneously denies Boltzmann entropy.
DOI: 10.6084/m9.figshare.833851.v7
title: Companion of the PMBS'13 publication on SMPI

description: These are the tau traces of the NASPB. They were obtained by Georges Markomanolis on the Graphene cluster. Some of the files were too large to be uploaded on figshare so I had to split them. This fileset also comprises the org source of the article we submitted to PMBS'13 (http://pmbsworkshop.org/). This org document comprises (hopefully) all the scripts we used to conduct our analysis and generate the plots. There is also a pdf, which is a preprint of the article we submitted.
DOI: 10.6084/m9.figshare.833324.v1
title: Entropy：A concept that is not a physical quantity

description: PHYSICS ESSAYS ( Volume 25, Issue 2 (June 2012) ) P172~176 URL: http://physicsessays.org/toc/phes/25/2 Entropy: A concept that is not a physical quantity Shufeng-zhang College of Physics, Central South University, 932 Lushan south Road, Changsha 410083, China E-mail: uhsgnahz@126.com Abstract : This study has demonstrated that entropy is not a physical quantity, that is, the physical quantity called entropy does not exist. If the efficiency of heat engine is defined as η = W/W1, and the reversible cycle is considered to be the Stirling cycle, then, given ∮dQ/T = 0, we can prove ∮dW/T = 0 and ∮d/T = 0. If ∮dQ/T = 0, ∮dW/T = 0 and ∮dE/T = 0 are thought to define new system state variables, such definitions would be absurd. The fundamental error of entropy is that in any reversible process, the polytropic process function Q is not a single-valued function of T, in thermodynamics, the P-V diagram should be P-V-T diagram, and the key step of Σ[(ΔQ)/T)] to ∫dQ/T doesn’t hold. Similarly, ∮dQ/T = 0, ∮dW/T = 0 and ∮dE/T = 0 do not hold, either. Since the absolute entropy of Boltzmann is used to explain Clausius entropy and the unit (J/K) of the former is transformed from the latter, the non-existence of Clausius entropy simultaneously denies Boltzmann entropy.
DOI: 10.6084/m9.figshare.833851.v9
title: Companion of the PMBS article on modeling of MPI applications with SimGrid

description: These are the tau traces of the NASPB. They were obtained by Georges Markomanolis on the Graphene cluster. Some of the files were too large to be uploaded on figshare so I had to split them. This fileset also comprises the org source of the article we submitted to PMBS'13 (http://pmbsworkshop.org/). This org document comprises (hopefully) all the scripts we used to conduct our analysis and generate the plots. There is also a pdf, which is a preprint of the article we submitted.
DOI: 10.6084/m9.figshare.833338.v5
title: A checklist of the freshwater macroinvertebrates of Belize

description: An evolving checklist of macroinvertebrate records made for freshwaters in Belize, Central America
DOI: 10.6084/m9.figshare.833851.v8
title: Companion of the PMBS

description: These are the tau traces of the NASPB. They were obtained by Georges Markomanolis on the Graphene cluster. Some of the files were too large to be uploaded on figshare so I had to split them. This fileset also comprises the org source of the article we submitted to PMBS'13 (http://pmbsworkshop.org/). This org document comprises (hopefully) all the scripts we used to conduct our analysis and generate the plots. There is also a pdf, which is a preprint of the article we submitted.
DOI: 10.6084/m9.figshare.832547
title: 2,560 probes targeting 2,386 UCEs (Tetrapods-UCE-2.5Kv1)

description: A target enrichment probe set designed from 2,386 UCE loci identified among amniotes. This is a ZIP archive of a FASTA file that is ready for submission of the probe set for synthesis. This file also contains the probes that are part of the kit available from MYcroarray named "Tetrapods-UCE-2.5Kv1".
DOI: 10.6084/m9.figshare.832548
title: 5,472 probes targeting 5,060 UCEs (Tetrapods-UCE-2.5Kv1)

description: A target enrichment probe set designed from 5,060 UCE loci identified among amniotes/tetrapods. This is a ZIP archive of a FASTA file that is ready for submission of the probe set for synthesis. This file also contains the probes that are part of the kit available from MYcroarray named "Tetrapods-UCE-5Kv1".
DOI: 10.6084/m9.figshare.832548.v1
title: 5,472 probes targeting 5,060 UCEs (Tetrapods-UCE-2.5Kv1)

description: A target enrichment probe set designed from 5,060 UCE loci identified among amniotes/tetrapods. This is a ZIP archive of a FASTA file that is ready for submission of the probe set for synthesis. This file also contains the probes that are part of the kit available from MYcroarray named "Tetrapods-UCE-5Kv1".
DOI: 10.6084/m9.figshare.832549
title: 2,001 probes targeting 500 UCEs (Actinopts-UCE-0.5Kv1)

description: A target enrichment probe set designed from 500 UCE loci identified among ray-finned fishes. This is a ZIP archive of a FASTA file that is ready for submission of the probe set for synthesis. This file also contains the probes that are part of the kit available from MYcroarray named "Actinopts-UCE-0.5Kv1".
DOI: 10.6084/m9.figshare.832547.v1
title: 2,560 probes targeting 2,386 UCEs (Tetrapods-UCE-2.5Kv1)

description: A target enrichment probe set designed from 2,386 UCE loci identified among amniotes. This is a ZIP archive of a FASTA file that is ready for submission of the probe set for synthesis. This file also contains the probes that are part of the kit available from MYcroarray named "Tetrapods-UCE-2.5Kv1".
DOI: 10.6084/m9.figshare.832549.v1
title: 2,001 probes targeting 500 UCEs (Actinopts-UCE-0.5Kv1)

description: A target enrichment probe set designed from 500 UCE loci identified among ray-finned fishes. This is a ZIP archive of a FASTA file that is ready for submission of the probe set for synthesis. This file also contains the probes that are part of the kit available from MYcroarray named "Actinopts-UCE-0.5Kv1".
DOI: 10.6084/m9.figshare.832543
title: Table 8. Houk-List Transition state analogues

description: The ten year old Houk-List model, for rationalising the origin of stereoselectivity in the organocatalysed intermolecular aldol addition, is revisited using a variety of computational techniques which have been introduced or improved since the original study. Even for such a relatively small system, the role of dispersion interactions is shown to be crucial, along with the use of basis sets where the superposition errors are low. Understanding the non covalent interactions (NCI) at play is highlighted as essential for the design of new synthetic routes and alternative reactants. An NCI analysis of the transition states enables the identification of non-covalent interactions that determine the reaction outcome, confirming the role of the electrostatic NCHᵟ+∙∙∙Oᵟ- interactions and highlighting new geometric schemes based on dispersion. Alternative mechanisms, such as proton-relays involving a water molecule or the Hajos-Parrish alternative, are shown to be higher in energy. The Amsterdam manifesto, which espouses the principle that scientific data should be citable, is followed here by using interactive data tables assembled via calls to the data DOI (digital-object-identifiers) held on a digital repository.
DOI: 10.6084/m9.figshare.832545
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832539
title: Blog post on Sankararaman et al. The date of interbreeding between Neandertals and modern humans.

description: Originally published at Haldane's sieve http://haldanessieve.org/2012/09/05/the-date-of-interbreeding-between-neandertals-and-modern-humans/ . Posted to Figshare, to make a version for Pubmed commons.
DOI: 10.6084/m9.figshare.832544
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832545.v1
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832544.v1
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832536
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832538
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832536.v1
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832537
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832543.v3
title: Table 8. Houk-List Transition state analogues

description: The ten year old Houk-List model, for rationalising the origin of stereoselectivity in the organocatalysed intermolecular aldol addition, is revisited using a variety of computational techniques which have been introduced or improved since the original study. Even for such a relatively small system, the role of dispersion interactions is shown to be crucial, along with the use of basis sets where the superposition errors are low. Understanding the non covalent interactions (NCI) at play is highlighted as essential for the design of new synthetic routes and alternative reactants. An NCI analysis of the transition states enables the identification of non-covalent interactions that determine the reaction outcome, confirming the role of the electrostatic NCHᵟ+∙∙∙Oᵟ- interactions and highlighting new geometric schemes based on dispersion. Alternative mechanisms, such as proton-relays involving a water molecule or the Hajos-Parrish alternative, are shown to be higher in energy. The Amsterdam manifesto, which espouses the principle that scientific data should be citable, is followed here by using interactive data tables assembled via calls to the data DOI (digital-object-identifiers) held on a digital repository.
DOI: 10.6084/m9.figshare.832534
title: Table 6. Passive explicit solvation of the Houk-List transition state, R=Ph

description: The ten year old Houk-List model, for rationalising the origin of stereoselectivity in the organocatalysed intermolecular aldol addition, is revisited using a variety of computational techniques which have been introduced or improved since the original study. Even for such a relatively small system, the role of dispersion interactions is shown to be crucial, along with the use of basis sets where the superposition errors are low. Understanding the non covalent interactions (NCI) at play is highlighted as essential for the design of new synthetic routes and alternative reactants. An NCI analysis of the transition states enables the identification of non-covalent interactions that determine the reaction outcome, confirming the role of the electrostatic NCHᵟ+∙∙∙Oᵟ- interactions and highlighting new geometric schemes based on dispersion. Alternative mechanisms, such as proton-relays involving a water molecule or the Hajos-Parrish alternative, are shown to be higher in energy. The Amsterdam manifesto, which espouses the principle that scientific data should be citable, is followed here by using interactive data tables assembled via calls to the data DOI (digital-object-identifiers) held on a digital repository.
DOI: 10.6084/m9.figshare.832537.v1
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832538.v1
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832512
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832531
title: Disulfur Dichloride ClSSCl G3MP2

description: G3MP2 HEAT OF FORMATION (0K): 204.72 KCAL/MOL<br>HEAT OF FORMATION (298K): 204.49 KCAL/MOL
DOI: 10.6084/m9.figshare.832532
title: Table 2. Basis set superposition errors for R=Ph.

description: The ten year old Houk-List model, for rationalising the origin of stereoselectivity in the organocatalysed intermolecular aldol addition, is revisited using a variety of computational techniques which have been introduced or improved since the original study. Even for such a relatively small system, the role of dispersion interactions is shown to be crucial, along with the use of basis sets where the superposition errors are low. Understanding the non covalent interactions (NCI) at play is highlighted as essential for the design of new synthetic routes and alternative reactants. An NCI analysis of the transition states enables the identification of non-covalent interactions that determine the reaction outcome, confirming the role of the electrostatic NCHᵟ+∙∙∙Oᵟ- interactions and highlighting new geometric schemes based on dispersion. Alternative mechanisms, such as proton-relays involving a water molecule or the Hajos-Parrish alternative, are shown to be higher in energy. The Amsterdam manifesto, which espouses the principle that scientific data should be citable, is followed here by using interactive data tables assembled via calls to the data DOI (digital-object-identifiers) held on a digital repository.
DOI: 10.6084/m9.figshare.832533
title: Table 1. Transition state energies (R=Ph) calculated using the Houk-List method

description: The ten year old Houk-List model, for rationalising the origin of stereoselectivity in the organocatalysed intermolecular aldol addition, is revisited using a variety of computational techniques which have been introduced or improved since the original study. Even for such a relatively small system, the role of dispersion interactions is shown to be crucial, along with the use of basis sets where the superposition errors are low. Understanding the non covalent interactions (NCI) at play is highlighted as essential for the design of new synthetic routes and alternative reactants. An NCI analysis of the transition states enables the identification of non-covalent interactions that determine the reaction outcome, confirming the role of the electrostatic NCHᵟ+∙∙∙Oᵟ- interactions and highlighting new geometric schemes based on dispersion. Alternative mechanisms, such as proton-relays involving a water molecule or the Hajos-Parrish alternative, are shown to be higher in energy. The Amsterdam manifesto, which espouses the principle that scientific data should be citable, is followed here by using interactive data tables assembled via calls to the data DOI (digital-object-identifiers) held on a digital repository.
DOI: 10.6084/m9.figshare.832543.v4
title: Table 8. Houk-List Transition state analogues

description: The ten year old Houk-List model, for rationalising the origin of stereoselectivity in the organocatalysed intermolecular aldol addition, is revisited using a variety of computational techniques which have been introduced or improved since the original study. Even for such a relatively small system, the role of dispersion interactions is shown to be crucial, along with the use of basis sets where the superposition errors are low. Understanding the non covalent interactions (NCI) at play is highlighted as essential for the design of new synthetic routes and alternative reactants. An NCI analysis of the transition states enables the identification of non-covalent interactions that determine the reaction outcome, confirming the role of the electrostatic NCHᵟ+∙∙∙Oᵟ- interactions and highlighting new geometric schemes based on dispersion. Alternative mechanisms, such as proton-relays involving a water molecule or the Hajos-Parrish alternative, are shown to be higher in energy. The Amsterdam manifesto, which espouses the principle that scientific data should be citable, is followed here by using interactive data tables assembled via calls to the data DOI (digital-object-identifiers) held on a digital repository.
DOI: 10.6084/m9.figshare.832512.v1
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832531.v1
title: Disulfur Dichloride ClSSCl G3MP2

description: G3MP2 HEAT OF FORMATION (0K): 204.72 KCAL/MOL<br>HEAT OF FORMATION (298K): 204.49 KCAL/MOL
DOI: 10.6084/m9.figshare.832534.v2
title: Table 6. Passive explicit solvation of the Houk-List transition state, R=Ph

description: The ten year old Houk-List model, for rationalising the origin of stereoselectivity in the organocatalysed intermolecular aldol addition, is revisited using a variety of computational techniques which have been introduced or improved since the original study. Even for such a relatively small system, the role of dispersion interactions is shown to be crucial, along with the use of basis sets where the superposition errors are low. Understanding the non covalent interactions (NCI) at play is highlighted as essential for the design of new synthetic routes and alternative reactants. An NCI analysis of the transition states enables the identification of non-covalent interactions that determine the reaction outcome, confirming the role of the electrostatic NCHᵟ+∙∙∙Oᵟ- interactions and highlighting new geometric schemes based on dispersion. Alternative mechanisms, such as proton-relays involving a water molecule or the Hajos-Parrish alternative, are shown to be higher in energy. The Amsterdam manifesto, which espouses the principle that scientific data should be citable, is followed here by using interactive data tables assembled via calls to the data DOI (digital-object-identifiers) held on a digital repository.
DOI: 10.6084/m9.figshare.832510
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832511
title: Gaussian Job Archive for C22H28O7

description: Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DOI: 10.6084/m9.figshare.832532.v5
title: Table 2. Basis set superposition errors for R=Ph.

description: The ten year old Houk-List model, for rationalising the origin of stereoselectivity in the organocatalysed intermolecular aldol addition, is revisited using a variety of computational techniques which have been introduced or improved since the original study. Even for such a relatively small system, the role of dispersion interactions is shown to be crucial, along with the use of basis sets where the superposition errors are low. Understanding the non covalent interactions at play is highlighted as essential for the design of new synthetic routes and alternative reactants. An NCI (non-covalent interactions) analysis of the transition states shows is able to identify the non covalent interactions that determine the reaction outcome, confirming the role of the electrostatic NCHᵟ+∙∙∙Oᵟ- interactions and highlighting new geometric schemes based on dispersion. Alternative mechanisms, such as proton-relays involving a water molecule or the Hajos-Parrish alternative, are shown to be higher in energy. The Amsterdam manifesto, which espouses the principle that scientific data should be citable, is followed here by using interactive data tables assembled via calls to the data DOI (digital-object-identifiers) held on a digital repository.
DOI: 10.6084/m9.figshare.832533.v3
title: Table 1. Transition state energies (R=Ph) calculated using the Houk-List method

description: The ten year old Houk-List model, for rationalising the origin of stereoselectivity in the organocatalysed intermolecular aldol addition, is revisited using a variety of computational techniques which have been introduced or improved since the original study. Even for such a relatively small system, the role of dispersion interactions is shown to be crucial, along with the use of basis sets where the superposition errors are low. Understanding the non covalent interactions (NCI) at play is highlighted as essential for the design of new synthetic routes and alternative reactants. An NCI analysis of the transition states enables the identification of non-covalent interactions that determine the reaction outcome, confirming the role of the electrostatic NCHᵟ+∙∙∙Oᵟ- interactions and highlighting new geometric schemes based on dispersion. Alternative mechanisms, such as proton-relays involving a water molecule or the Hajos-Parrish alternative, are shown to be higher in energy. The Amsterdam manifesto, which espouses the principle that scientific data should be citable, is followed here by using interactive data tables assembled via calls to the data DOI (digital-object-identifiers) held on a digital repository.