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rdf:type
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Description
| - On the example of [n]Helicenes and Phe-Gly-Phe Tripeptide it has been shown that the intramolecular basis set superposition error can dramatically affect the energy differences between various conformers as well as intramolecular stabilities. The DFT-D method was suggested as the cheap and practical solution correcting this error.
- On the example of [n]Helicenes and Phe-Gly-Phe Tripeptide it has been shown that the intramolecular basis set superposition error can dramatically affect the energy differences between various conformers as well as intramolecular stabilities. The DFT-D method was suggested as the cheap and practical solution correcting this error. (en)
- Bylo provedeno vyhodnocení vlivu intramolekulární superpoziční chyby báze (intramolecular basis set superposition error) ve výpočtech větších molekul a na příkladu [n]Helicenů a Phe-Gly-Phe tripeptidu ukázáno, jak tato chyba dramaticky ovlivňuje vypočtené energetické rozdíly mezi různými konformacemi daných molekul. Bylo též navrženo, jak danou chybu opravit, a to použitím DFT-D metody. (cs)
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Title
| - Evaluation of the intramolecular basis set superposition error in the calculations of langer molecules: [n]helicenes and Phe -Gly-Phe tripeptide
- Vyhodnocení vlivu intramolekulární superpoziční chyby báze ve výpočtech větších molekul: [n]heliceny a Phe Gly-Phe tripeptid (cs)
- Evaluation of the intramolecular basis set superposition error in the calculations of langer molecules: [n]helicenes and Phe -Gly-Phe tripeptide (en)
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skos:prefLabel
| - Evaluation of the intramolecular basis set superposition error in the calculations of langer molecules: [n]helicenes and Phe -Gly-Phe tripeptide
- Vyhodnocení vlivu intramolekulární superpoziční chyby báze ve výpočtech větších molekul: [n]heliceny a Phe Gly-Phe tripeptid (cs)
- Evaluation of the intramolecular basis set superposition error in the calculations of langer molecules: [n]helicenes and Phe -Gly-Phe tripeptide (en)
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skos:notation
| - RIV/61388963:_____/08:00309328!RIV09-AV0-61388963
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(IAA400550510), P(LC512), Z(AV0Z40550506)
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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
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http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/08:00309328
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - dispersion energy; intramolecular BSSE; DFT-D methods (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 Computational Chemistry
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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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
| - Hobza, Pavel
- Rulíšek, Lubomír
- Starý, Ivo
- Klusák, Vojtěch
- Pitoňák, Michal
- Exner, Otto
- Valdes, Haydee
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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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