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rdf:type
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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.
- 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. (en)
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Title
| - Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
- Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes (en)
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skos:prefLabel
| - Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
- Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes (en)
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skos:notation
| - RIV/61389013:_____/11:00364322!RIV12-AV0-61389013
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GAP205/10/2280), P(MEB051010), Z(AV0Z40500505)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
| |
http://linked.open...ai/riv/idVysledku
| - RIV/61389013:_____/11:00364322
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - charge-transfer integral; density functional theory; long-range corrected functionals (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Molecular Modeling
|
http://linked.open...in/vavai/riv/obor
| |
http://linked.open...ichTvurcuVysledku
| |
http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Toman, Petr
- Bartkowiak, W.
- Czyznikowska, Z.
- Leszczynski, J.
- Mikolajczyk, M. M.
- Zalesny, R.
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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http://bibframe.org/vocab/doi
| - 10.1007/s00894-010-0865-7
|