Physical Chemistry Chemical Physics

We present a theoretical study of the blue-copper azurin extracted from Pseudomonas aeruginosa and several of its single amino acid mutants.

Using the CALYPSO method for crystal structure prediction combined with first-principles calculations, we have investigated the high-pressure crystal structures and established the corresponding phase boundaries for the prototypical AB-type compounds of CsCl and CsBr.

A double layer δ-NH₄V₄O₁₀, due to its high energy storage capacity and excellent rate capability, is a very promising cathode material for Li-ion and Na-ion batteries for large-scale renewable energy storage in transportation and smart grids.

No nitryl hydride was detected in partial oxidation of nitric oxide doped methane, despite recent theoretical reaction rates suggesting otherwise.

Al₂O₃-doped HfO₂ with both amorphous state and high relative permittivity was directly deposited on graphene by atomic layer deposition.

We carried out the low-temperature Raman measurement of a sodium pump rhodopsin from Indibacter alkaliphilus with/without Na⁺ to examine the structural change for the light-driven Na⁺ pump.