Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
about
Challenges in modelling the reaction chemistry of interstellar dust.Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study.Kinetic, spectroscopic, and theoretical assessment of associative and dissociative methanol dehydration routes in zeolites.A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite.Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis.Chemically accurate adsorption energies for methane and ethane monolayers on the MgO(001) surface.Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites.Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning.Cation-exchanged SAPO-34 for adsorption-based hydrocarbon separations: predictions from dispersion-corrected DFT calculations.Conformational studies of poly(vinylidene fluoride), poly(trifluoroethylene) and poly(vinylidene fluoride-co-trifluoroethylene) using density functional theory.Accurate adsorption energies of small molecules on oxide surfaces: CO-MgO(001).Periodic local MP2 method employing orbital specific virtuals.Accurate adsorption energies for small molecules on oxide surfaces: CH4 /MgO(001) and C2 H6 /MgO(001).First-principles theoretical assessment of catalysis by confinement: NO-O2 reactions within voids of molecular dimensions in siliceous crystalline frameworks.
P2860
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P2860
Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
description
2012 nî lūn-bûn
@nan
2012 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Van der Waals interactions bet ...... r-Plesset perturbation theory.
@ast
Van der Waals interactions bet ...... r-Plesset perturbation theory.
@en
Van der Waals interactions bet ...... r-Plesset perturbation theory.
@nl
type
label
Van der Waals interactions bet ...... r-Plesset perturbation theory.
@ast
Van der Waals interactions bet ...... r-Plesset perturbation theory.
@en
Van der Waals interactions bet ...... r-Plesset perturbation theory.
@nl
prefLabel
Van der Waals interactions bet ...... r-Plesset perturbation theory.
@ast
Van der Waals interactions bet ...... r-Plesset perturbation theory.
@en
Van der Waals interactions bet ...... r-Plesset perturbation theory.
@nl
P2860
P356
P1476
Van der Waals interactions bet ...... er-Plesset perturbation theory
@en
P2093
Florian Göltl
Jürgen Hafner
P2860
P304
P356
10.1063/1.4750979
P407
P577
2012-09-01T00:00:00Z