ISIS Datasets
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Data supporting the publication: "Assignment of the vibrational spectra of diiron nonacarbonyl, Fe2(CO)9"
(2022-03)Infrared, Raman and INS spectra of Fe2(CO)9 and computational studies using Gaussian09 and CASTEP (v20). All data is present as ASCII. The vibrational spectra may be visualised using any standard program e.g. Excel or Origin. -
Data supporting the publication: "How Many Molecules Can Fit in a Zeolite Pore? Implications for the Hydrocarbon Pool Mechanism of the Methanol-to-Hydrocarbons Process"
(2021-10)The dataset consists of an Excel spreadsheet containing two pages. The first page lists the molecules, the volume of the unit cell, the number of molecules in the unit cell and the volume per molecule, together with the ... -
Data supporting the publication: "Structure and spectroscopy of methionyl-methionine for aquaculture"
(2020)This dataset provides the data that forms the basis of the publication: "Structure and spectroscopy of methionyl-methionine for aquaculture" (S.F. Parker, N.P. Funnell, K. Shankland, E. Kabova, T. Häußner, H.-J. Hasselbach, ... -
Data supporting the publication: "The impact of moderate heating on human bones: an infrared and neutron spectroscopy study"
(2021)This dataset supports the publication: "The impact of moderate heating on human bones: an infrared and neutron spectroscopy study", (M.P.M. Marques, L. Batista de Carvalho, D.M. Gonçalves, E. Cunha and S.F. Parker, ... -
Adsorption of simple gases into the porous glass MCM-41
(2021-04)Gudrun and EPSR input and output data files for the paper "Adsorption of simple gases into the porous glass MCM-41" by Alan K Soper and Daniel T Bowron, to be published in J. Chem. Phys., 2021 -
Dataset supporting the publication: "Structure and vibrational spectroscopy of lithium and potassium methanesulfonates" by Parker, Revill-Hivet, Nye and Gutmann, published in Royal Society Open Science 2020
(2020)The dataset comprises the experimental and computational studies that form the basis of the publication: "Structure and vibrational spectroscopy of lithium and potassium methanesulfonates" by Parker, Revill-Hivet, Nye and ... -
Dataset for the publication: "The methyl torsion in unsaturated compounds" published in ACS Omega (2019) by Zachariou et al.
(2019-11-29)This dataset contains the information (both experimental and computational) that was the basis of the paper: "The methyl torsion in unsaturated compounds" which was published in ACS Omega (2019). The dataset consists of ... -
Data for J. Mol. Liq. article "A study of Ar-N2 supercritical mixtures using neutron scattering, molecular dynamics simulations and quantum mechanical scattering calculations" (2019)
(Elsevier, 2019-06-12)The data in this archive relate to the paper A K Soper, I. Skarmoutsos, J. Klos, J. Samios and S. Marinakis. (2019) “A study of Ar-N2 supercritical mixtures using neutron scattering, molecular dynamics simulations and ... -
Data for Mol. Phys. Vol. 96, p1159 (1999)
(Taylor and Francis, 2019-06-12)The data in this archive relate to the paper T. YAMAGUCHI, K. HIDAKA & A. K. SOPER (1999) The structure of liquid methanol revisited: a neutron diffraction experiment at −80 °C and +25 °C, Molecular Physics, 96:8, ... -
Data for JCP article titled "Is Water One Liquid or Two?"
(2019-06)This collection contains the EPSR folders that were used to generate the figures in the referenced paper. -
Neutron total scattering from solid Athasbasca asphaltenes and Athabasca asphaltenes dissolved in 1-methylnaphthalene-d10 at 25wt% measured on NIMROD
(2019)Neutron total scattering from solid Athasbasca asphaltenes measured on NIMROD. Asphaltenes were precipitated from Athabasca bitumen by the addition of heptane at a ratio of 40:1 by weight. The mixture was homogenized by ...
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