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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

  • Czech description

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

Result continuities

  • Project

  • 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

  • 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