most citedAnharmonic Effects in the Low-Frequency Vibrational Modes of Aspirin and Paracetamol Crystals

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physics.comp-ph2019

Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals

Nathaniel Raimbault, Andrea Grisafi, Michele Ceriotti +1

Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecul…