Quantum chemical studies of reactive species in water
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A novel experimental set-up was used to study superstable (magic) Ba-C-60 and K-C-60 compound clusters. The most stable systems observed cannot be rationalized by simple electronic or by geometrical shell filling arguments. Annealing the clusters past the ...
Deviations from statistical binding, that is cooperativity, in self-assembled polynuclear complexes partly result from intermetallic interactions Delta E-M,E-M, whose magnitudes in solution depend on a balance between electrostatic repulsion and solvation ...
We consider communication over a binary input memoryless output symmetric channel with low density generator matrix codes and optimal maximum a posteriori decoding. It is known that the problem of computing the average conditional entropy, over such code e ...
A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic approximation for vibratio ...
In this paper we evaluate the free energy of the dilute p-spin model at finite temperature. Franz et al gave the first step to rigourize the replica solution for the dilute p-spin model by proving that the solution given by the Parisi replica scheme is a l ...
Interface free energy is the contribution to the free energy of a system due to the presence of an interface separating two coexisting phases at equilibrium. It is also called interfacial free energy or surface tension. The content of the paper is 1) the d ...
We consider communication over a binary input memoryless output symmetric channel with low density generator matrix codes and optimal maximum a posteriori decoding. It is known that the problem of computing the average conditional entropy, over such code e ...
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The kinetics of Ultraviolet C (UV-C)-induced direct phototransformation of four representative pharmaceuticals, i.e., 17 alpha-ethinylestradiol (EE2), diclofenac, sulfa methoxazole, and iopromide, was investigated in dilute solutions of pure water buffered ...
The contribution of the solvation energies to the assembly of polynuclear helicates reduces the free energy of intermetallic repulsion, DEMM, in condensed phase to such an extent that stable D3-symmetrical tetranuclear lanthanide-containing triplestranded ...