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Stacked Structure of the Glycine Dimer is More Stable than the Cyclic Planar Geometry with Two O-H...O Hydrogen Bonds: Concerted Action of Empirical, High-level Nonempirical ab initio, and Experimetal Studies.

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020236" target="_blank" >RIV/61388955:_____/02:54020236 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Stacked Structure of the Glycine Dimer is More Stable than the Cyclic Planar Geometry with Two O-H...O Hydrogen Bonds: Concerted Action of Empirical, High-level Nonempirical ab initio, and Experimetal Studies.

  • Original language description

    The potential energy surface of the glycine dimer was investigated by the molecular dynamics/quenching method. A new empirical potential largely based on the standard AMBER force field of Cornell et al., was introduced. It employs atomic polarizabilitiesand RESP/B3LYP/aug-cc-pVTZ atomic charges and well mimics the high-level ab initio PES of the glycine dimer. Surprisingly, the most stable structure of the glycine dimer determined with the EP1 potential does not correspond to the planar cyclic structure with two O-H-...O hydrogen bonds (C1) but to a stacked arrangement (S1). Due to fast (subnanosecond) cooling of the glycin dimer in the helium droplets, it is also suggested that a T-shaped local minimum can be preserved in the cluster.

  • 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/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2002

  • 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 Physical Chemistry. A

  • ISSN

    1089-5639

  • e-ISSN

  • Volume of the periodical

    106

  • Issue of the periodical within the volume

    N/A

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    10

  • Pages from-to

    11540-11549

  • UT code for WoS article

  • EID of the result in the Scopus database