Software
NMR Software
Reference: 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.
SIMPSON is a command line program for simulating solid-state NMR spectra given a spin system, pulse sequence, and experimental parameters.
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.
Frédéric A. Perras, Cory M. Widdifield & David L. Bryce
Solid State Nuclear Magnetic Resonance 2012, 45–46, 36–44.
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.
Diffraction and 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.
Andrew J. Morris, Rebecca J. Nicholls, Chris J. Pickard & Jonathan R. Yates
Computer Physics Communications 2014, 185, 1477–1485.