Computer Simulations in solid-state NMR.: II.: Implementations for static and rotating samples
Computer Simulations in solid-state NMR.: II.: Implementations for static and rotating samples
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DOI：
10.1002/cmr.a.10064
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发表时间：
2003-05-01
影响因子：
0.6
通讯作者：
Edén, M
中科院分区：
文献类型：
--
作者：
Edén, M
在本系列的第一篇文章(Concepts Magn Reson Part A 17A：117-154,2003)中，我们概述了计算固态核磁共振时域信号和频域频谱的理论框架。这篇文章解释了如何在计算机上实现这一理论，以模拟静态和旋转样品中单晶的核磁共振信号。讨论了用于数值计算核磁共振信号的计算机程序的通用构件。进行模拟的计算机算法以流程图的形式给出，并用C/C++代码实现。(C)2003年威利期刊公司。
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. (C) 2003 Wiley Periodicals, Inc.