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 ...

This is a preview. Log in through your library . Abstract The equations determining the optimum orbitals in a many-determinant approximate wave function are given and their relation to the total ...

Single-atom catalysts (SACs), with their excellent metal atom utilization and unique physicochemical properties, hold promise for broad applications, especially in heterogeneous catalysis and energy ...