We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and catalysis, including molecules, clusters, nanoparticles, surfaces, and solids.

Density functional theory for transition metals and transition metal chemistry

Polymersomes for drug delivery: Design, formation and characterization

Structure, dynamics and transport properties of microemulsions

Publisher Summary This chapter discusses the reduction potentials involving inorganic free radicals in aqueous solution. Because free radicals are usually transients, knowing their thermodynamic properties is primarily useful in mechanistic studies. Thus, the useful redox couples associated with a given free radical correspond to plausible elementary steps in reaction mechanisms. All potentials are expressed against the normal hydrogen electrode (NHE). Apart from the NHE, the standard state for all solutes is the unit molar solution at 25 °C. This violates the usual convention for species, such as O 2 that occur as gases, but because the rates of bimolecular reactions in solution are significant, the unit molar standard state is most convenient. The emphasis is on electron transfer reactions in which no bonds are formed or broken, electron transfer reactions in which concerted electron transfer and bond cleavage could occur, and certain atom transfer reactions. The chapter also presents a tabulation of ∆ f G ° values for all the radicals. A common approach in estimating the thermochemistry of aqueous free radicals is to use gas-phase data with approximations of solvation energies.

Reduction potentials involving inorganic free radicals in aqueous solution

Mechanisms of cell membrane electropermeabilization : A minireview of our present (lack of ?) knowledge

In reverse micelles of Triton X-100 in cyclohexane, the effects of water content, temperature, and the presence of CaCl 2 on aggregation number, surfactant monomer concentration, and size of aggregates were investigated by controlled partial pressure-vapor pressure osmometry and quasi-elastic light scattering. The monomer concentration is reduced by the addition of water but is increased by raising the temperature

Reverse micelles of triton X-100 in cyclohexane. Effects of temperature, water content, and salinity on the aggregation behavior

The micropolarities in Triton X-100 reverse micelles were invetigated in the mixed solvent of 30% (v/v) benzene and 70% (v/v) n-hexane, by the use of methyl orange (MO) and 1-methyl-8-oxyquinolinium betaine (QB) as absorption probes, Information about the distribution of the probe, water, and solvent molecule in the aggregates was obtained. MO is located in the polar core of the reverse micelles, but is not solubilized in the water pools, whereas QB transfers from the polar cores into the water pools when the latter are formed. In dry solutions, solubilized MO exists in two spectrophotomctrically distinguishable states

Investigation of the micropolarities in reverse micelles of Triton X-100 in mixed solvents of benzene and n-hexane

Use of ion-selective electrodes for monitoring oscillating reactions. 2. Potential response of bromide- iodide-selective electrodes in slow corrosive processes. Disproportionation of bromous and iodous acids. A Lotka-Volterra model for the halate driven oscillators

Electric field-induced transient pore formation (reversible electroporation) in the bilayer membrane of synthetic large unilamellar vesicles (LUV) is used as a novel method for the preparation of a...

Preparation of AgBr Quantum Dots via Electroporation of Vesicles

In the first part of this work, some shortcomings in the present theories of the Belousov–Zhabotinskii oscillating reaction are discussed. In the second part, a new oscillatory scheme, the limited Explodator, is proposed as an alternative skeleton mechanism. This model contains an always unstable three‐variable Lotka–Volterra core (the ‘‘Explodator’’) and a stabilizing limiting reaction. The new scheme exhibits Hopf bifurcation and limit cycle oscillations. Finally, some possibilities and problems of a generalization are mentioned.

Zoltan A. Schelly

Papers

Reverse micelles of triton X-100 in cyclohexane. Effects of temperature, water content, and salinity on the aggregation behavior

Investigation of the micropolarities in reverse micelles of Triton X-100 in mixed solvents of benzene and n-hexane

Use of ion-selective electrodes for monitoring oscillating reactions. 2. Potential response of bromide- iodide-selective electrodes in slow corrosive processes. Disproportionation of bromous and iodous acids. A Lotka-Volterra model for the halate driven oscillators

Preparation of AgBr Quantum Dots via Electroporation of Vesicles

Explodator: A new skeleton mechanism for the halate driven chemical oscillators