ssnmr

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deepanshs / mrsimulator

A fast solid-state NMR spectrum simulation and analysis library.

spectrum material simulation sas nmr pass csa spectral-analysis mat lineshape nuclear-shielding ssnmr spinning-sidebands quadrupole czjzek extended-czjzek glass-nmr mq-vas st-vas

Updated Nov 17, 2024
Python

A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.

python linux open-source chemistry free-software quantum-chemistry openbabel quantum-espresso nmr-spectroscopy ssnmr quantum-chemistry-packages

Updated Oct 28, 2021
Python

deepanshs / mrsimulator-app

Star

A progressive web app for fast, real-time solid-state NMR line-shape simulation.

simulation quad webapp nmr csa pwa-apps nuclear-magnetic-resonance lineshape magnetic-resonance-spectroscopy ssnmr mrsimulator lineshape-simulation solid-state-nmr quadrupolar

Updated Mar 26, 2023
Python

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