About: Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme

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About: Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Unlike in the case of the benzene dimer, where the T-shaped complex is the global minimum, the lowest energy T-shaped structure is about 0.2 and 1.6 kcal/mol above the global minimum on the benzene–naphthalene and naphthalene dimer potential energy surfaces, respectively. Unlike in the case of the benzene dimer, where the T-shaped complex is the global minimum, the lowest energy T-shaped structure is about 0.2 and 1.6 kcal/mol above the global minimum on the benzene–naphthalene and naphthalene dimer potential energy surfaces, respectively. (en) Na rozdíl od diméru benzene, ve kterém je T-struktura globálním minimem, v diméru benzén-naftalen je T-struktura o 0,2 kcal/mol méně stabilní než PD-struktura a v diméru naftalen-naftalen je T-struktura o 1,6 kcal/mol méně stabilné než PD struktura. (cs)
Title	Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme (en) Studium hyperplochy potenciální energie dimérů benzen-naftalen a naftalen-naftalen: DFT/CCSD(T) korekční schéma (cs)
skos:prefLabel	Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme (en) Studium hyperplochy potenciální energie dimérů benzen-naftalen a naftalen-naftalen: DFT/CCSD(T) korekční schéma (cs)
skos:notation	RIV/61388963:_____/08:00315936!RIV09-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400550613), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	12
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Nachtigall, Petr Bludský, Ota Rubeš, Miroslav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	373226
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/08:00315936
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	density functional calculations; dispersion interaction; aromatic molecules (en)
http://linked.open.../riv/klicoveSlovo	dispersion interaction density functional calculations aromatic molecules
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[F4432187BA29]
http://linked.open...i/riv/nazevZdroje	ChemPhysChem
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Dynamics of molecules and ions in complex molecular environments
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	9
http://linked.open...iv/tvurceVysledku	Bludský, Ota Nachtigall, Petr Rubeš, Miroslav
http://linked.open...ain/vavai/riv/wos	000258851200007
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1439-4235
number of pages	7 (xsd:int)

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