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Browsing ISIS Datasets by Subject "CASTEP"
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- Dataset for the publication: "The methyl torsion in unsaturated compounds" published in ACS Omega (2019) by Zachariou et al.(2019-11-29) Parker, Stewart; Zachariou, Andrea; Hawkins, Alexander; Howe, Russell; Lennon, David; Collier, PaulThis 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 a README file ("README_Zachariou_Methyl-torsion_dataset.txt " which has a detailed description of the data and four directories: "A-Experimental_INS_spectra", "B-CASTEP", "C-Gaussian" "D-Calculated_INS_spectra" that hold the data. The contents of "A-Experimental_INS_spectra" were recorded with TOSCA at ISIS (Chilton, UK), those of "B-CASTEP" were generated using the CASTEP computational package (version 17.21.), those of "C-Gaussian" were generated using the Gaussian 09W computational package (version 9.5) and those of "D-Calculated_INS_spectra" were generated using either of the programs ACLIMAX or AbINS (the latter is available within Mantid: https://www.mantidproject.org/Main_Page ).
- Dataset supporting the publication: "Computational and spectroscopic characterisation of thianthrene" in Royal Society Open Science 2024.(2024-02-18) Parker, Stewart; Rushworth, Rachel; Sarter, Mona; Pascariu, MateiThis dataset supports the publication: Computational and spectroscopic characterisation of thianthrene, (Rachel H. Rushworth, Matei Pascariu, Mona Sarter and Stewart F. Parker, Royal Society Open Science (2024)). The dataset consists of a README file (README_Parker_Thianthrene_dataset.txt), two zip files: "A-Experimental_spectra", "B-CASTEP". and an image file: Thianthrene_Mode_at_862cm.jpg. The README describes the contents of the archive. A-Experimental_spectra.zip contains the DSC data and the infrared, Raman and inelastic neutron scattering spectra. B-CASTEP.zip contains the input and output files for the calculation of the complete unit cell and the C2v symmetry isolated molecule.