Computer simulations in solid-state NMR. II. implementations for static and rotating samples

Authors:
Mattias Edén
Affiliations:
Physical Chemistry Division, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockholm, Sweden
Venue:
Concepts in Magnetic Resonance: an Educational Journal
Year:
2003

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Computer simulations in solid-state NMR. III. powder averaging

Concepts in Magnetic Resonance: an Educational Journal

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Abstract

In the first article in this series (Concepts Magn Reson Part A 17A: 117-154, 2003), we outlined a theoretical framework for calculating solid-state NMR time-domain signals and frequency-domain spectra. This article explains how the theory may be implemented on a computer for simulating NMR signals from a single crystal in a static and rotating sample. The general building blocks of a computer program for numerically calculating NMR signals are discussed. Computer algorithms for carrying out the simulations are presented as flowcharts and implemented in C/C++ code.