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cond-mat.mtrl-sci2019
An Assessment of Approximate Methods for Anharmonic Free Energies
Venkat Kapil, Edgar Engel, Mariana Rossi +1
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a har…
physics.chem-ph2019★ 31 cited
Anharmonic Effects in the Low-Frequency Vibrational Modes of Aspirin and Paracetamol Crystals
Nathaniel Raimbault, Vishikh Athavale, Mariana Rossi
The low-frequency range of vibrational spectra is sensitive to collective vibrations of the lattice. In molecular crystals, it can be decisive to identify the structure of differen…