Computer software absorption simulation

Recent synergetic studies between computational simulations and spectroscopic techniques will be also discussed. Experimental techniques (FT IR spectroscopy, NMR, neutron scattering, neutron diffraction, and X-ray absorption spectroscopy) will also be discussed. Computer simulations often are able to provide an excellent interpretation of what is obtained from spectroscopy. Examples of this interplay between experiment and simulation are listed. In presenting the results of computer simulations, visualization of the molecular structure or electronic structure and animations of the MD trajectories are often used. Some of these also are discussed, in terms of technical aspects and software available for visualization. One of the most up-to-date visualization techniques, virtual reality (VR), is also discussed in the context of computational chemistry. 

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