Find the atomic radius (r) of the atoms in the unit cell. A periodic table is an appropriate source for atomic radii. For example, the atomic radius of polonium is 0.167 nm. The atomic radius of copper is 0.128 nm, while that of iron is 0.124 nm. Calculate the lattice constant, a, ...
However, in previous theoretical studies of perovskites35,61, g-factors were defined based on pseudo-spins related to the total magnetic momenta Jat, which are determined from the atomic-orbital models. The pseudo-spins can have opposite directions to the actual spins. Most previous experimental st...
The radius of the solvent molecule was set equal to 1.0 Å, as in Ref. [11]. To calculate the ∆SAS value, we first calculate the SASA of the ligand molecule (ligand_sasa), the protein molecule (protein_sasa) and the entire ligand-protein complex (complex_sasa). Then the final ...