Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F11%3A00364322" target="_blank" >RIV/61389013:_____/11:00364322 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s00894-010-0865-7" target="_blank" >http://dx.doi.org/10.1007/s00894-010-0865-7</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-010-0865-7" target="_blank" >10.1007/s00894-010-0865-7</a>
Alternative languages
Result language
angličtina
Original language name
Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
Original language description
An assessment of several widely used exchange?correlation potentials in computing charge-transfer integrals is performed. In particular, we employ the recently proposed Coulomb-attenuated model which was proven by other authors to improve upon conventional functionals in the case of charge-transfer excitations. For further validation, two distinct approaches to compute the property in question are compared for a phthalocyanine dimer.
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
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
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 Molecular Modeling
ISSN
1610-2940
e-ISSN
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Volume of the periodical
17
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
2143-2149
UT code for WoS article
000294735900003
EID of the result in the Scopus database
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