A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10286194" target="_blank" >RIV/00216208:11320/14:10286194 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c4cp02307b" target="_blank" >http://dx.doi.org/10.1039/c4cp02307b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c4cp02307b" target="_blank" >10.1039/c4cp02307b</a>
Alternative languages
Result language
angličtina
Original language name
A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution
Original language description
We developed a double-quantum mechanical/molecular mechanical (d-QM/MM) method for investigation of full outer-sphere electron transfer (ET) processes between a donor and an acceptor (DA) in condensed matter. In the d-QM/MM method, which employs the novel concept of multiple QM regions, one can easily specify the number of electrons, spin states and appropriate exchange-correlation treatment in each QM region, which is especially important in the cases of ET involving transition metal sites. We investigated Fe2+/3+ self-exchange and Fe3+ + Ru2+ -> Fe2+ + Ru3+ in aqueous solution as model reactions, and demonstrated that the d-QM/MM method gives reasonable accuracy for the redox potential, reorganization free energy and electronic coupling. In particular, the DA distance dependencies of those quantities are clearly shown at the density functional theory hybrid functional level. The present d-QM/MM method allows us to explore the intermediate DA distance region, important for long-range
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
BJ - Thermodynamics
OECD FORD branch
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Result continuities
Project
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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
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
16
Issue of the periodical within the volume
36
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
19530-19539
UT code for WoS article
000341299500054
EID of the result in the Scopus database
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