vibrational-spectroscopy
There are 12 repositories under vibrational-spectroscopy topic.
ALebrun-108/BoxSERS
Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).
smutao/PyVibMS
A PyMOL plugin for visualizing vibrations in molecules and solids
chjacob-tubs/Vibrations
Vibrations - a Python Code for Anharmonic Theoretical Vibrational Spectroscopy
chjacob-tubs/LocVib
Python tools for localizing normal modes
ibcp/pyspectra
Python package for working with spectral data. !!The project has been moved!!
bastonero/aiida-vibroscopy
Automated all-functionals infrared and Raman spectra, and phonons.
ankit7540/RamanSpec_BasicOperations
Procedures (for IgorPro) to perform operations needed in day to day analysis of spectroscopic data. For example, Raman or infrared spectra where the data is structured as array of 1-D or 2-D waves.
EdwardCalzia/Vibrational-Spectroscopy-of-Organic-Molecules
Simulates the vibrational spectra of organic molecules such as amino acids, peptides, or nucleic acids using PyVib2's vibrational perturbation theory algorithm with a DFT potential energy surface. Analyzes the vibrational spectra and investigates the effects of different functional groups and conformations.
jnispen/PPSDA
Jupyter notebooks for probabilistic modelling of vibrational spectroscopic datasets
piskuliche/EmpiricalMapping
This is a code for generating empirical maps from molecular dynamics simulations (and electronic structure calculations).
sodelab/SI_CO2Trimers
SI documentation for the journal article entitled, "Exploring the anharmonic vibrational structure of CO2 trimers."
globulion/slv
The Solvshift Project (SLV)