ir-spectra

Here are 8 public repositories matching this topic...

QChASM / AaronTools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.

python dft density-functional-theory gaussian computational-chemistry compchem quantum-chemistry thermochemistry vibrational-entropies psi4 quasi-harmonic-approximation catalysis orca-quantum-chemistry steric-parameters sterimol-parameters rrho dft-calculations quantum-chemistry-automation ir-spectra

Updated Nov 26, 2024
Python

QChASM / SEQCROW

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Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

gui density-functional-theory molecular-graphics quantum-chemistry graphical-user-interface catalysis sterimol steric-parameters ucsf-chimerax quantum-chemistry-automation ir-spectra

Updated Nov 27, 2024
Python

radi0sus / orca_ir

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Plots IR spectra from from ORCA output files

python spectrum dft jupyter interactive plot jupyter-notebook python3 gaussian computational-chemistry quantum-chemistry convolution matplotlib orca spectra ir orca-quantum-chemistry stick-spectra ir-spectra

Updated Oct 2, 2024
Python

Mew233 / IRspectral

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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