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Abstract by Lily-Anne Hamill

Personal Infomation


Presenter's Name

Lily-Anne Hamill

Degree Level

Undergraduate

Abstract Infomation


Department

Chemistry and Biochemistry

Faculty Advisor

Daniel Ess

Title

Development and Application of Minimum Energy Crossing Point Software for Organometallic Reactions

Abstract

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.