The coupling of a student experiment involving the preparation and use of a catalyst for the asymmetric epoxidation of an alkene with computational simulations of various properties of the resulting e
The decomposition of ethyl acetate catalyzed by Ni(I) has been investigated in the gas phase both experimentally and computationally. This approach allows us to determine what is the bare effect of t
This folder /final_xyz_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Programmable Selective Acylation of Saccharide