Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F19%3A00501884" target="_blank" >RIV/61388955:_____/19:00501884 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/19:00501884 RIV/00216208:11320/19:10406139
Result on the web
<a href="http://hdl.handle.net/11104/0293866" target="_blank" >http://hdl.handle.net/11104/0293866</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.8b00111" target="_blank" >10.1021/acs.jctc.8b00111</a>
Alternative languages
Result language
angličtina
Original language name
Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach
Original language description
Molecular simulations provide insight into solvation structures and dynamics with unparalleled spatial and temporal resolution. Here, we take advantage of this fact and develop a set of generally applicable computational tools for a detailed analysis of the hydration shell around an ionic or molecular solute. These tools allow us to quantify and visualize orientationally resolved radial distribution functions as well as distance-resolved orientational time-correlation functions of water molecules surrounding the solute. Such a detailed view of the hydration shells allows us to unravel important structural and dynamical features, which are not accessible when employing standard analysis techniques.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
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 Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
—
Volume of the periodical
15
Issue of the periodical within the volume
2
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
803-812
UT code for WoS article
000458937600002
EID of the result in the Scopus database
2-s2.0-85059617174