Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches
Computational modeling techniques are now standard tools in solid‐state science. They are
used routinely to model and predict structures, to investigate defect, transport, and …
used routinely to model and predict structures, to investigate defect, transport, and …
[PDF][PDF] Calculations of chemical shifts of x-ray emission spectra and effective states of Nb atom in the Niobates
According to modern concepts of closed nuclear fuel cycle, the immobilization and
conservation of the actinide fraction is provided for in the form of chemically stable and …
conservation of the actinide fraction is provided for in the form of chemically stable and …
Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method
In this work we calculated MgO ab initio X-ray Absorption and Emission spectra using the
Full Potential Linearized Augmented Plane Wave method within the Density Functional …
Full Potential Linearized Augmented Plane Wave method within the Density Functional …