Faculty of Science: Recent submissions
-
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_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_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_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_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 AccessSoftware