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 ...

A many-body Green's function framework extends topological band theory to orbital-symmetry-controlled chemical reactions, ...

Fine-tuning the photophysical and electrochemical properties of π-conjugated molecules and polymers is essential for their implementation in practical systems, such as optoelectronic devices.

Valence bond theory offers a description of chemical bonding in which atomic orbitals overlap to form localized electron pairs, blending ionic and covalent contributions to yield resonance energies ...

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 ...