Oxidation states serve as a central concept in inorganic and materials chemistry, offering a simplified yet powerful means to describe electron distribution in transition metal complexes. These ...

Transition metals have many applications in engineering, electrochemistry and catalysis. To understand their properties, the interplay between atomic localization and delocalization of the outer ...

Journal of Physical Chemistry C, 2023, DOI: https://doi.org/10.1021/acs.jpcc.2c07969 Water dissociation on transition metal oxide (TMO) surfaces regulates their ...

Recent research in DFT and SIC has focused on transition metals, which are crucial for catalysts, electronics, and development of new materials. Specifically, researchers have looked at how DFT ...