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• Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids

  Publikacja

  • M. Śmiechowski

  - JOURNAL OF MOLECULAR GRAPHICS & MODELLING - Rok 2017

  Infrared (IR) spectroscopy is commonly used to study intermolecular interactions in the liquid phase, including solvation phenomena. On the other hand, ab initio molecular dynamics (AIMD) simulations offer the possibility to obtain IR spectra from first principles. Surpassing the experiment, AIMD simulations can deliver additional information on the spatial intermolecular correlations underlying the IR spectrum of the liquid. Although...

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