Conformational Analysis using Molecular Mechanics (Part 1)
The Hydrogenation of a Cyclopentadiene Dimer
Atropisomerism in an Intermediate related to the Synthesis of Taxol
Spectroscopic Simulation using Quantum Mechanics (Part 2)
Spectroscopy of an Intermediate related to the Synthesis of Taxol
Analysis of the properties of the Synthesised Alkene Epoxides
The Shi Asymmetric Catalyst
Crystal Structure
The Jacobsen Asymmetric Catalyst
Crystal Structure
The Products - Alkene Epoxides
Calculated NMR Properties
Absolute Configuration
Using the (calculated) properties of transition state for the reaction (β-methyl styrene only
Shi catalyst
Jacobsen catalyst
Other Alkenes
Investigating the non-covalent interactions in the active-site of the reaction transition state
Investigating the Electronic topology (QTAIM) in the active-site of the reaction transition state
Suggesting new candidates for investigations
