About: Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Accurate interaction energies of nonpolar and polar adsorbates with graphene-based carbon allotropes were calculated by means of a combined density functional theory (DFT) ab initio computational scheme. The calculated interaction energy of argon with graphite (-9.7 kJ/mol) is in excellent agreement with the available experimental data. The calculated interaction energy of water with graphene and graphite is -12.8 and -14.6 kJ/mol, respectively. The accuracy of combined DFT ab initio methods is discussed in detail based on a comparison with the highly precise interaction energies of argon and water with coronene obtained at the coupled-cluster CCSD (T) level extrapolated to the complete basis set limit. The most accurate estimate of the argon and water interaction with coronene (-8.1 and -14.0 kJ/mol, respectively) is compared with the results of other methods used for the accurate description of weak intermolecular interactions. Accurate interaction energies of nonpolar and polar adsorbates with graphene-based carbon allotropes were calculated by means of a combined density functional theory (DFT) ab initio computational scheme. The calculated interaction energy of argon with graphite (-9.7 kJ/mol) is in excellent agreement with the available experimental data. The calculated interaction energy of water with graphene and graphite is -12.8 and -14.6 kJ/mol, respectively. The accuracy of combined DFT ab initio methods is discussed in detail based on a comparison with the highly precise interaction energies of argon and water with coronene obtained at the coupled-cluster CCSD (T) level extrapolated to the complete basis set limit. The most accurate estimate of the argon and water interaction with coronene (-8.1 and -14.0 kJ/mol, respectively) is compared with the results of other methods used for the accurate description of weak intermolecular interactions. (en)
Title	Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes (en)
skos:prefLabel	Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes (en)
skos:notation	RIV/61388963:_____/11:00368061!RIV12-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(GAP208/10/0725), P(LC512), S, Z(AV0Z40550506), Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	41
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Kysilka, Jiří 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	184423
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00368061
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	density-functional-theory; coronene; potential-energy surfaces; basis-set convergence; physical adsorption; complexes (en)
http://linked.open.../riv/klicoveSlovo	complexes basis-set convergence coronene density-functional-theory physical adsorption potential-energy surfaces
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[F5D29B4EC958]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Studium mezimolekulových interakcí v molekulových krystalech a proteinech
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	115
http://linked.open...iv/tvurceVysledku	Bludský, Ota Grajciar, L. Kysilka, Jiří Nachtigall, P. Rubeš, Miroslav
http://linked.open...ain/vavai/riv/wos	000295700600030
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	1089-5639
number of pages	12 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp205330n
is http://linked.open...avai/riv/vysledek of	Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

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