Density functional theory activation properties

We employ density functional theory to calculate the electron structures of bulk sphalerite, and the pure and doped ZnS (110) surface in order to explain the effect of Cu and Fe ions on the properties of ZnS and the mechanism of activation flotation of sphalerite. 

Modem methods based on density-functional theory (DFT) can describe relative activation barriers of organometallic reactions, i.e. relative reactivities, as well as the transition-metal NMR chemical shifts of the reactant complexes involved. It is thus possible to reproduce or rationalize observed correlations between these properties or to predict new ones. NMR/reactivity correlations that could be reproduced theoretically ("intrinsic correlations") are summarized. Newly predicted NMR/ reactivity correlations are discussed for the ethylene polymerization with V(=0-X)R3 or V(=Y)R3 catalysts. When X or Y are varied (X = A1H3, Li+, SbF5, H+ Y = NH, O, S, Se), both... 

Simple Models. Simulations are usually used for the direct calculation of properties or as an aid in the understanding of physical or chemical phenomena. However, they are also often carried as an aid in the development of simple models for future studies. This is particularly evident in the study of adsorption and flow in microporous systems, where standard hydrodynamic theories are inadequate but can in some cases be extended to treat the effects due to the confinement. Typically simulations of nanosystems need to be on longer timescales than those in the bulk due to the inhomogeneity of the system. Thus development of efficient models is important, and there has therefore been much activity in this field in recent years. Theories such as density functional theories have been extended and verified using simulation methods and simple statistical mechanical models have also been developed. 

Over the last two decades the exploration of microscopic processes at interfaces has advanced at a rapid pace. With the active use of computer simulations and density functional theory the theory of liquid/vapor, liquid/liquid and vacuum/crystal interfaces has progressed from a simple phenomenological treatment to sophisticated ah initio calculations of their electronic, structural and dynamic properties [1], However, for the case of liquid/crystal interfaces progress has been achieved only in understanding the simplest density profiles, while the mechanism of formation of solid/liquid interfaces, emergence of interfacial excess stress and the anisotropy of interfacial free energy are not yet completely established [2],... 

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