Photorelaxation of imidazole and adenine via electron-driven proton transfer along H2O wires
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F16%3A00093891" target="_blank" >RIV/00216224:14740/16:00093891 - isvavai.cz</a>
Result on the web
<a href="http://pubs.rsc.org/en/Content/ArticleLanding/2016/FD/C6FD00131A#!divAbstract" target="_blank" >http://pubs.rsc.org/en/Content/ArticleLanding/2016/FD/C6FD00131A#!divAbstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c6fd00131a" target="_blank" >10.1039/c6fd00131a</a>
Alternative languages
Result language
angličtina
Original language name
Photorelaxation of imidazole and adenine via electron-driven proton transfer along H2O wires
Original language description
Photochemically created pi sigma* states were classified among the most prominent factors determining the ultrafast radiationless deactivation and photostability of many biomolecular building blocks. In the past two decades, the gas phase photochemistry of pi sigma* excitations was extensively investigated and was attributed to N-H and O-H bond fission processes. However, complete understanding of the complex photorelaxation pathways of pi sigma* states in the aqueous environment was very challenging, owing to the direct participation of solvent molecules in the excited-state deactivation. Here, we present non-adiabatic molecular dynamics simulations and potential energy surface calculations of the photoexcited imidazole-(H2O)(5) cluster using the algebraic diagrammatic construction method to the second-order [ADC(2)].
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
<a href="/en/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
FARADAY DISCUSSIONS
ISSN
1359-6640
e-ISSN
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Volume of the periodical
195
Issue of the periodical within the volume
2016
Country of publishing house
GB - UNITED KINGDOM
Number of pages
15
Pages from-to
237-251
UT code for WoS article
000392437000012
EID of the result in the Scopus database
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