A database of computed Raman spectra of inorganic compounds with accurate hybrid functionals
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 …
interpretation of Raman spectra is non-trivial. An accurate computational database of …
[HTML][HTML] High-throughput computation and evaluation of raman spectra
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 …
spanning from biomaterials, minerals to polymers, as it provides a unique fingerprint of local …
High-throughput computation of Raman spectra from first principles
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 …
which provides information about the vibrational modes of the material and therefore of its …
Automated all-functionals infrared and Raman spectra
L Bastonero, N Marzari - Npj Computational Materials, 2024 - nature.com
Infrared and Raman spectroscopies are ubiquitous techniques employed in many
experimental laboratories, thanks to their fast and non-destructive nature able to capture …
experimental laboratories, thanks to their fast and non-destructive nature able to capture …
[HTML][HTML] Anharmonic Raman spectra simulation of crystals from deep neural networks
H Shang, H Wang - AIP Advances, 2021 - pubs.aip.org
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 …
provides chemical and compositional information. However, the computation demands for …
Calculation of anharmonic IR and Raman intensities for periodic systems from DFT calculations: Implementation and validation
P Carbonnière, A Erba, F Richter… - Journal of Chemical …, 2020 - ACS Publications
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 …
infrared (IR) intensities and Raman activities for periodic systems. This work is a follow-up of …
Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
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 …
throughput density functional theory calculations has opened new paths in the study of …
[HTML][HTML] Efficient simulation of resonance Raman spectra with tight-binding approximations to density functional theory
S Ashtari-Jafari, Z Jamshidi, L Visscher - The Journal of Chemical …, 2022 - pubs.aip.org
Resonance Raman spectroscopy has long been established as one of the most sensitive
techniques for detection, structure characterization, and probing the excited-state dynamics …
techniques for detection, structure characterization, and probing the excited-state dynamics …
Davis Computational Spectroscopy Workflow—From Structure to Spectra
LSR Cavalcante, LL Daemen, N Goldman… - Journal of Chemical …, 2021 - ACS Publications
We describe an automated workflow that connects a series of atomic simulation tools to
investigate the relationship between atomic structure, lattice dynamics, materials properties …
investigate the relationship between atomic structure, lattice dynamics, materials properties …
Theoretical modelling of Raman spectra
R Caracas, E Bobocioiu - 2012 - pubs.geoscienceworld.org
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 …
continually vibrating. Various factors such as temperature, external electric or magnetic …