. "41" . . . "5"^^ . "RIV/61388963:_____/11:00368061" . "Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes" . "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 . "Rube\u0161, Miroslav" . "Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes"@en . "P(GAP208/10/0725), P(LC512), S, Z(AV0Z40550506), Z(MSM0021620857)" . "Kysilka, Ji\u0159\u00ED" . "3"^^ . . . . . . "Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes" . . "Nachtigall, P." . . "115" . . . . . "Journal of Physical Chemistry A" . "Bludsk\u00FD, Ota" . "Grajciar, L." . "12"^^ . . "density-functional-theory; coronene; potential-energy surfaces; basis-set convergence; physical adsorption; complexes"@en . . . . "184423" . "[F5D29B4EC958]" . "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." . "000295700600030" . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . . "10.1021/jp205330n" . . . . . "Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes"@en . "RIV/61388963:_____/11:00368061!RIV12-AV0-61388963" . . "1089-5639" .