The quasiparticle theoretical framework mainly developed from first-principles calculations. The systematic study of emerging compounds, including Li4Ti5O12, V2O5, Li2S, and P2S5 are examined. Such condensed-matter systems, which present the diverse physical, chemical, and material phenomena, are illustrated by the significant multi-orbital hybridizations of chemical bonds. The critical mechanisms of quasiparticle properties in charges are identified from the optimal lattice symmetries, the atom-dominated valence and conduction bands, the spatial charge densities, the atom- and orbital-projected van Hove singularities, and the close relations between the energy-dependent orbital hybridizations and the optical absorption structures. The many-body excitonic effects which resulted from the electron-hole pair interactions are also covered within the developed framework. Potential practical applications, especially for energy storage and optical devices, are thoroughly investigated. Part of the predicted results is consistent with the high-resolution measurements, while most of them are worthy of the systematic examinations.

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