Abstract by Lily-Anne Hamill
Chemistry and Biochemistry
Development and Application of Minimum Energy Crossing Point Software for Organometallic Reactions
Computational studies play a significant part of mechanistic organometallic chemistry. This is because many organometallic reaction intermediates are highly reactive and difficult to directly observe. Organometallic complexes also have multiple electronic spin states. A key type of calculation for organometallic species is a so-called minimum energy crossing point (MECPs) where two spin states have degenerate structures and energies. This talk will showcase the development of a user-friendly Python software suite (MECPro) and graphical interface that connects with electronic structure programs.