Computer-intensive simulation of solid-state NMR experiments using SIMPSON
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10287046" target="_blank" >RIV/00216208:11310/14:10287046 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jmr.2014.07.002" target="_blank" >http://dx.doi.org/10.1016/j.jmr.2014.07.002</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jmr.2014.07.002" target="_blank" >10.1016/j.jmr.2014.07.002</a>
Alternative languages
Result language
angličtina
Original language name
Computer-intensive simulation of solid-state NMR experiments using SIMPSON
Original language description
Conducting large-scale solid-state NMR simulations requires fast computer software potentially in combination with efficient computational resources to complete within a reasonable time frame. Such simulations may involve large spin systems, multiple-parameter fitting of experimental spectra, or multiple-pulse experiment design using parameter scan, non-linear optimization, or optimal control procedures. To efficiently accommodate such simulations, we here present an improved version of the widely distributed open-source SIMPSON NMR simulation software package adapted to contemporary high performance hardware setups. The software is optimized for fast performance on standard stand-alone computers, multi-core processors, and large clusters of identicalnodes. We describe the novel features for fast computation including internal matrix manipulations, propagator setups and acquisition strategies. For efficient calculation of powder averages, we implemented interpolation method of Alderma
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Magnetic Resonance
ISSN
1090-7807
e-ISSN
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Volume of the periodical
246
Issue of the periodical within the volume
September
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
79-93
UT code for WoS article
000342120500013
EID of the result in the Scopus database
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