The study of chemical factors that influence pigment coloring is a field of fundamental interest that is still dominated by many uncertainties. In this Article, we investigate, by means of ab initio calculations, the origin of the unusual bright blue color displayed by historical Egyptian Blue (CaCuSi4O10) and Han Blue (BaCuSi4O10) pigments that is surprisingly not found in other compounds like...

We theoretically investigate the chiral topological excitons emerging in the monolayer transition metal dichalcogenides, where a bulk energy gap of valley excitons is opened up by a position dependent external magnetic field. We find two emerging chiral topological nontrivial excitons states, which exactly connects to the bulk topological properties, i.e., Chern number = 2. The dependence of th...

Conformational characteristics and configurational properties of poly(1-methylphosphirane) (PMePP) and poly(1-phenylphosphirane) (PPhPP) have been predictively elucidated by the refined rotational isomeric state scheme coupled with ab initio molecular orbital and density functional calculations. The lone pair of the phosphorus atom adopts an sp hybrid orbital. Owing to the high s character (50%...

Most late transition metal (LTM) monoxides crystallize in other than a rock salt structure, which is so common in the earlier transition metal monoxides. Here we present theoretical evidence based on density functional theory that an electron-phonon coupling involving a single soft mode in the cubic cell is responsible for the onset of the experimentally observed structures of the late transiti...

Homoleptic fluorinated alkoxide complexes have been prepared from KOC4F9, 1, via salt metathesis routes. One four-coordinate K{K(18C6)}[Co(OC4F9)4], 2, and four three-coordinate complexes: {K(18C6)}[Fe(OC4F9)3], 3, {K(18C6)}[Co(OC4F9)3], 4, {K(18C6)}[Cu(OC4F9)3], 5, and {K(18C6)}[Zn(OC4F9)3], 6, have been prepared and all except 5 have been characterized crystallographically. Compounds 3, 4, an...

3. Introduction 3815 4. Group 3 Organo-hydroxides 3816 5. Group 4 Organo-hydroxides 3821 5.1. Titanium 3822 5.2. Zirconium 3823 5.3. Hafnium 3824 6. Group 5 Organo-hydroxides 3825 6.1. Vanadium 3825 6.2. Niobium 3825 6.3. Tantalum 3826 7. Group 6 Organo-hydroxides 3826 7.1. Chromium 3826 7.2. Molybdenum 3826 7.3. Tungsten 3829 8. Group 7 Organo-hydroxides 3830 8.1. Manganese 3830 8.2. Techneciu...