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The thesis delves into methods for calculating vibrational spectra of liquid systems through molecular dynamics simulations, emphasizing the approximation of atomic nuclei as classical particles. It showcases the methodology's strengths with various examples, particularly focusing on ionic liquids and their complex intermolecular interactions. A novel approach using Voronoi tessellation for infrared and Raman intensities is introduced, offering improved computational efficiency. Additionally, it presents a new technique for determining magnetic moments and vibrational circular dichroism spectra, aligning closely with experimental data.
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Theoretical Modeling of Vibrational Spectra in the Liquid Phase, Hans-Martin Thomas
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- 2017
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