NMR Software

References: SIMPSON: A general simulation program for solid-state NMR spectroscopy

Mads Bak, Jimmy T. Rasmussen & Niels Chr. Nielsen

Journal of Magnetic Resonance 2000, 147, 296–330.

Computer-intensive simulation of solid-state NMR experiments using SIMPSON

Zdeněk Tošner, Rasmus Andersen, Baltzar Stevensson, Mattias Edén, Niels Chr. Nielsen, Thomas Vosegaard

Journal of Magnetic Resonance 2014, 246, 79–93.

Versatile NMR Simulations using SIMPSON

Dennis W. Juhl, Zdeněk Tošner, Thomas Vosegaard

Annual Reports on NMR Spectroscopy 2020, 100, 159.

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

Diffraction & Crystallography Software

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.

X-ray Absorption Spectroscopy Software

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.

Electronic Structure Software

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