Raman spectroscopy is widely applied in identifying local structures in materials, but the
interpretation of Raman spectra is non-trivial. An accurate computational database of …

Raman spectroscopy is used ubiquitously in the characterization of condensed materials,
spanning from biomaterials, minerals to polymers, as it provides a unique fingerprint of local …

Raman spectroscopy is a widely-used non-destructive material characterization method,
which provides information about the vibrational modes of the material and therefore of its …

Infrared and Raman spectroscopies are ubiquitous techniques employed in many
experimental laboratories, thanks to their fast and non-destructive nature able to capture …

Raman spectroscopy is an effective tool to analyze the structures of various materials as it
provides chemical and compositional information. However, the computation demands for …

An extension of the CRYSTAL program is presented allowing for calculations of anharmonic
infrared (IR) intensities and Raman activities for periodic systems. This work is a follow-up of …

The diffusion of large databases collecting different kind of material properties from high-
throughput density functional theory calculations has opened new paths in the study of …

Resonance Raman spectroscopy has long been established as one of the most sensitive
techniques for detection, structure characterization, and probing the excited-state dynamics …

We describe an automated workflow that connects a series of atomic simulation tools to
investigate the relationship between atomic structure, lattice dynamics, materials properties …

Atomic lattices are not static ensembles of atoms. Rather, the atomic nuclei in solids are
continually vibrating. Various factors such as temperature, external electric or magnetic …