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ESIN leverages the principles of frontier molecular orbitals (FMOs) to enhance the model's predictive accuracy and interpretability. By focusing on the HOMO ...
Energies, Symmetries and percent contributions to frontier orbitals of [Ru(NH 3) 4 (Cat)] + ***** * Cite this work as: MOMIX Program, Revision 4.3, * * S.I.Gorelsky, A.B.P.Lever, York University, ONT, ...
For chemical reactions, the most important electrons are those in the outermost, highest energy ("frontier") orbitals, which are available to react with other molecules.
The details of frontier molecular orbitals that are unique to each cluster could be useful in predicting ideal structures of metallic clusters, and perhaps, shining a light on the path to ...
************************************************************************* * Cite this work as: MOMIX Program, Revision 4.3, * * S.I.Gorelsky, A.B.P.Lever, York ...