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 ...
The integration of computational chemistry with synthetic organic methodologies has ushered in a new era of chemical research, where theoretical predictions and experimental validations work ...
Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...
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