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Embedded Cluster Models for Reactivity of the Hydrated Electron

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00421947" target="_blank" >RIV/61388963:_____/13:00421947 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1524/zpch.2013.0402" target="_blank" >http://dx.doi.org/10.1524/zpch.2013.0402</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1524/zpch.2013.0402" target="_blank" >10.1524/zpch.2013.0402</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Embedded Cluster Models for Reactivity of the Hydrated Electron

  • Original language description

    Our computational study presents embedded cluster models of the hydrated electron focusing on its reactivity with the hydrated proton and the nitrous oxide molecule leading to formation of a hydrogen atom in the former case and a nitrogen molecule plus hydroxyl radical and hydroxide anion in the latter case. We show using ab initio calculations combined with the nudged elastic band method for determining minimum energy paths that carefully chosen cluster models with no more than six water molecules embedded in a polarizable continuum are able to capture the essential features of the reactive processes of the hydrated electron.

  • 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

    <a href="/en/project/GBP208%2F12%2FG016" target="_blank" >GBP208/12/G016: Controlling structure and function of biomolecules at the molecular scale: theory meets experiment</a><br>

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2013

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Zeitschrift für Physikalische Chemie : International Journal of Research in Physical Chemistry & Chemical Physics

  • ISSN

    0942-9352

  • e-ISSN

  • Volume of the periodical

    227

  • Issue of the periodical within the volume

    11

  • Country of publishing house

    DE - GERMANY

  • Number of pages

    11

  • Pages from-to

    1583-1593

  • UT code for WoS article

    000327861100024

  • EID of the result in the Scopus database