Single-atom catalysts (SACs) comprise individual metal atoms—such as palladium (Pd), or platinum (Pt)—anchored on a high-surface-area solid support, which both isolates the metal and influences its ...
SP hybridization occurs when one s orbital and one p orbital from the same atom combine to form two new orbitals of equal energy. These new orbitals are linearly oriented 180 degrees apart, leading to ...
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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