ir-spectra

There are 0 repository under ir-spectra topic.

QChASM / AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
quantum-chemistry-automation density-functional-theory quantum-chemistry catalysis python computational-chemistry dft dft-calculations steric-parameters sterimol-parameters ir-spectra gaussian orca-quantum-chemistry psi4 thermochemistry quasi-harmonic-approximation compchem vibrational-entropies rrho
Language:Python 36
SEQCROW
QChASM / SEQCROW
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
quantum-chemistry-automation molecular-graphics density-functional-theory quantum-chemistry catalysis ucsf-chimerax graphical-user-interface gui ir-spectra steric-parameters sterimol
Language:Python 17
radi0sus / orca_ir
Plots IR spectra from from ORCA output files
orca orca-quantum-chemistry dft spectra convolution stick-spectra gaussian ir ir-spectra plot matplotlib spectrum python python3 computational-chemistry quantum-chemistry
Language:Python 13
Mew233 / IRspectral
Code to accompany the "Metasurface-enhanced infrared spectroscopy in multiwell format for real-time assaying of live cells" (Labs on a chip, 2023) 10.1039/d3lc00017f
deep-learning ftir ir-spectra
Language:Jupyter Notebook 2
epicshepich / SI-Formatter
This is a tool for formatting NMR chemical shift data for the Supporting Info of a JACS publication.
automation formatting chemistry scientific-literature publication ir-spectra nmr-spectra
Language:JavaScript 0
tipsijadav610 / Molecules_Classification-BTP
ir-spectra machine-learning neural-networks
Language:Jupyter Notebook 0
kutukvpavel / drifts-helper
A small helper for integration of multiple spectra regions in TR-DRIFTS spectra series
ir-spectra science science-research spectroscopy
Language:C#