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physics.comp-ph2020
Multi-scale approach for the prediction of atomic scale properties
Andrea Grisafi, Jigyasa Nigam, Michele Ceriotti
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemica…
physics.comp-ph2019★ 93 cited
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…