Marco Bardini
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Accurate and Efficient Phonon Calculations in Molecular Crystals via Minimal Molecular Displacements
Introduction Click to copy section linkSection link copied! Vibrational dynamics plays a central role in the physics and chemistry of molecular crystals, as it governs their thermodynamics, mechanical properties, spectroscopic behavior, and charge and heat transport phenomena, among others. As such, the vibrations of molecular solids are relevant to several domains of high practical relevance, spanning from the pharmaceutical industry to functional materials.
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