This work is published in Light: Science & Applications. ESIN leverages the principles of frontier molecular orbitals (FMOs) to enhance the model's predictive accuracy and interpretability.

An analysis of the 'linear combination of atomic orbitals' approximation using the accurate molecular orbital equations shows that it does not lead to equations of the form usually assumed in the semi ...

The properties of equivalent orbitals, as defined in previous parts, are examined in more detail. It is shown that the character of an equivalent set can be deduced knowing the symmetry group of a ...