Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers.
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Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical AccuracyThe MP2-F12 method in the TURBOMOLE program packageZwitterionic versus canonical amino acids over the various defects in zeolites: a two-layer ONIOM calculation.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.Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment.Metal-organic and covalent organic frameworks as single-site catalysts.Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions.Mechanistic investigation of methanol to propene conversion catalyzed by H-beta zeolite: a two-layer ONIOM study.Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations.QMX: a versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface.Scaling Relations for Acidity and Reactivity of Zeolites.Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts.Molecular interactions of alcohols with zeolite BEA and MOR frameworks.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.Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34.Theoretical insights on methylbenzene side-chain growth in ZSM-5 zeolites for methanol-to-olefin conversion.Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics.Accurate adsorption energies of small molecules on oxide surfaces: CO-MgO(001).First Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances
P2860
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P2860
Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh
2009年學術文章
@zh-hant
name
Quantum chemical modeling of z ...... hemical accuracy for barriers.
@en
Quantum chemical modeling of z ...... hemical accuracy for barriers.
@nl
type
label
Quantum chemical modeling of z ...... hemical accuracy for barriers.
@en
Quantum chemical modeling of z ...... hemical accuracy for barriers.
@nl
prefLabel
Quantum chemical modeling of z ...... hemical accuracy for barriers.
@en
Quantum chemical modeling of z ...... hemical accuracy for barriers.
@nl
P2093
P356
P1476
Quantum chemical modeling of z ...... hemical accuracy for barriers.
@en
P2093
Christian Tuma
Torsten Kerber
Xavier Rozanska
P304
P356
10.1021/JA807695P
P407
P577
2009-01-01T00:00:00Z