Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations
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Initial surface reaction mechanism for atomic layer deposition of HfO2 on the hydroxylated GaAs(001)-4x2 surface using HfCl4 and H2O as precursors is investigated using hybrid density functional theory. The reaction between HfCl4 and H2O with the hydroxyla ...
The synthesis of the alkoxide [OC(tBu)(CF3)2]− by the reaction of tBuM-reagents (M = Li; MgX) with hexafluoroacetone was attempted. This alkoxide was anticipated to be a good building block for novel weakly coordinating anions. However, in all attempted sy ...
Transition-metal centers are the active sites for a broad variety of biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to des ...
The thermochem. of the RuO42- + MnO4- RuO4- + MnO42- redox reaction in aq. soln. is studied by sep. d.-functional-based ab initio mol.-dynamics simulations of the component half reactions RuO42- -> RuO4- + e- and MnO42- -> MnO4- + e-. We compare the result ...
Three-component reaction of an alpha -(isocyano)acetamide, a homoallyl amine and an aldehyde in methanol at room temp. provides an oxa-bridged tricyclic compd. in good to excellent yield as a mixt. of two separable diastereoisomers. In this one-pot multico ...
The efficiency of Co(II)-, Mn(II)-, and Ti(IV)-doped carbon aerogels for the transformation of ozone into center dot OH radicals was investigated. The carbon aerogels had a markedly acid surface character (pH(PZC)congruent to 3-4) with very high surface ox ...
Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...
Genome-scale metabolic models are an invaluable tool for analyzing metabolic systems as they provide a more complete picture of the processes of metab. The authors have constructed a genome-scale metabolic model of Escherichia coli based on the iJR904 mode ...
Using a density-functional approach, we investigate the reactivity of supported metal nanoclusters. We focus on the sequential adsorption of N-2 molecules on a Fe nanocluster supported by an MgO substrate. For an increasing number of N atoms preadsorbed on ...
The reaction mechanisms of ZrCl4 adsorption and dissociation on Ge/Si(100)-(2 x 1) surface as the initial stage of ZrO2 atomic layer deposition process are investigated with density functional theory (DFT). The Si-Si, Si-Ge and Ge-Ge one-dimer cluster mode ...