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The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...
Photocatalytic applications play an essential role in the search for alternative energy sources and environmental decontamination techniques. It is of fundamental interest to understand on a molecular level the aqueous solid/liquid interface, where photoca ...
The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...