Browsing School of Chemistry by subject "0307 Theoretical and Computational Chemistry"
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E_File_1 - ML3_embedded_species.zip
Published 2022-11-02Archive file of embedded ML3 structures as described in Thesis chapter 3Open AccessDataset -
E_File_10 - Free-Base Porphyrin 'Distal' Structure Potential Energy Surface Explorer.cdf
Published 2022-11-02Mathematica computable document format as described in Chapter 6 and Appendix F. Can be executed in Mathematica or using the free Wolfram PlayerOpen AccessInteractiveResource -
E_File_11 - Ch6 species.zip
Published 2022-11-04Zip archive folder containing the Fortran source code and PC executable for generating families, genera, and species for the Dmh site symmetric 𝒮𝑚ℬ𝑛 partitioning approach to the Polytope Formalism of constitutional ...Open AccessDataset -
E_File_12 - SmBn partitioned Polytope Formalism of constitutional isomerism graphing.nb
Published 2022-11-02Mathematica script for interactively graphing Dmh site symmetric 𝒮𝑚ℬ𝑛 partitioning approach to the Polytope Formalism of constitutional isomerism. This script uses the .dat output files from the Fortran software in ...Open AccessSoftware -
E_File_13 - S4B2_genera{1-28}_all.zip
Published 2022-11-04Zip archive folder of the D4h site symmetric 𝒮4ℬ2 partitioned, full 1st order and 2nd-order motions graph output from the Mathematica1 graphing software in E_File_12.Open AccessOther -
E_File_14 - Ch6 DFT optimised coordinates.pdf
Published 2022-11-02Density-Functional Theory optimised coordinates for molecules from Thesis Chapter 6. Calculation details for all species are given along with systematic chemical names for most.Open AccessDataset -
E_File_2 four transoid B2OF2pqx isomers.zip
Published 2018Archive file containing three different formats of the same animation. Animation of the four transoid B2OF2pqx stereoisomers rotating in space to illustrate the structural differences. See Thesis chapter 4 for details.Open AccessAudiovisual -
E_File_3 - four cisoid B2OF2pqx isomers.zip
Published 2018Archive file containing three different formats of the same animation. Animation of the four conceptual cisoid B2OF2pqx stereoisomers rotating in space to illustrate the structural differences. See Thesis chapter 4 for details.Open AccessAudiovisual -
E_File_4 diastereomeric akamptisomerisation.zip
Published 2018Archive file containing three different formats of the same animation. Animation of the akamptisomerisation reaction interconverting two diastereomeric transoid B2OF2pqx stereoisomers. See Thesis chapter 4 for details.Open AccessAudiovisual -
E_File_6 - hula-twist-like akamptisomeriation.zip
Published 2022-11-02Archive file containing three different formats of the same animation. Animation of the hula-twist-like mechanism affecting the akamptisomerisation reaction between two transoid B2OF2pqx stereoisomers. See Thesis chapter ...Open AccessAudiovisual -
E_File_7 - strepsisomerisation.zip
Published 2022-11-02Archive file containing three different formats of the same animation. Animation of strepsisomerisation mechanisms affecting the stereoisomerisation of all four transoid B2OF2pqx stereoisomers. See Thesis chapter 4 for details.Open AccessAudiovisual -
E_File_8 - Chapter 4 DFT optimised coordinates.zip
Published 2018Zip archive folder of all Density-Functional Theory optimised molecular structures (Cartesian coordinates) reported in Thesis Chapter 4.Open AccessDataset -
E_File_9 - CAS SciFinder search results March 2019.zip
Published 2022-11-02Zip archive folder containing 32 .pdf files listing the March 2019 Chemical Abstracts Service SciFinder search results as described in Thesis Chapter 5.Open AccessDataset