SIMPSON is a command line program for simulating solid-state NMR spectra given a spin system, pulse sequence, and experimental parameters. Limited to second-order quadrupolar perturbation theory.

GSim is a free software tool for the visualisation and processing of experimental and simulated nuclear magnetic resonance (NMR) spectra. It can be used to plot output files from SIMPSON into spectra.

Reference: QUEST—QUadrupolar Exact SofTware: A fast graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei

Frédéric A. Perras, Cory M. Widdifield & David L. Bryce

Solid State Nuclear Magnetic Resonance 2012, 45–46, 36–44.

QUEST simulates exact static solid-state NMR lineshapes, accounting for third-order quadrupolar effects on satellite transitions.

*Windows only

Reference: Modelling one‐ and two‐dimensional solid‐state NMR spectra

Dominique Massiot, Franck Fayon, Mickael Capron, Ian King, Stéphanie Le Calvé, Bruno Alonso, Jean‐Olivier Durand, Bruno Bujoli, Zhehong Gan & Gina Hoatson

Magnetic Resonance in Chemistry 2002, 40, 70–76.

Dmfit is a versatile tool designed for fitting NMR spectra, including solid-state MAS NMR. It provides a variety of different models that account for gaussian/lorentzian lines, spinning sidebands, chemical shift anisotropy, first- and second-order quadrupolar interactions.

*Windows only

Reference: VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma & Fujio Izumi

Journal of Applied Crystallography 2011, 44, 1272–1276.

Reference: GSAS-II: the genesis of a modern open-source all purpose crystallography software package

Brian H. Toby & Robert B. Von Dreele

Journal of Applied Crystallography 2013, 46, 544–549.

Reference: Recent advances in magnetic structure determination by neutron powder diffraction

Juan Rodríguez-Carvajal

Physica B: Condensed Matter 1993, 192, 55–69.

American Ceramic Society (ACerS)

National Institute of Standards and Technology (NIST)

Reference: ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT

Bruce Ravel & Matthew Newville

Journal of Synchrotron Radiation 2005, 12, 537–541.

Reference: First principles methods using CASTEP

Stewart J. Clark, Matthew D. Segall, Chris J. Pickard, Phil J. Hasnip, Matt I. J. Probert, Keith Refson & Mike C. Payne

Zeitschrift für Kristallographie 2005, 220, 567–570.

Reference: OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes

Andrew J. Morris, Rebecca J. Nicholls, Chris J. Pickard & Jonathan R. Yates

Computer Physics Communications 2014, 185, 1477–1485.

User Guide