Modern Python API for computing Raman spectra from phonon and molecular dynamics calculations. Interfaces with VASP and can be extended to use other DFT packages.
International Centre for Quantum and Molecular Structures, Department of Physics, College of Sciences, Shanghai University, Shanghai, China This work focuses on the IR spectra in the MIR-NIR region, ...
THE vibrational relaxation rate of certain diatomic molecules seems to be faster in expansion flows than in excitation conditions behind shock fronts. For Φ, the ratio of the vibrational ...
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