Calculation of the hydration free energy difference pyridine and its methyl-substituted derivatives by computer simulation methods

Article Abstract:

The difference of the hydration free energy of pyridine and its methyl- and symmetrically dimethylsubstituted derivatives are calculated by the method of free energy perturbation. The results show that the hydration free energy of the pyridine derivatives becomes more negative with the addition of every methyl group.

Gibbs' free energy, Chemical properties

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Photoexcitation and relaxation properties of a spin-crossover solid in the case of a stable high-spin state

Article Abstract:

An example of complete investigation of photoexcitation and relaxation properties for the case of the stable high-spin state is provided. It is concluded that all kinetic effects observed are consistent with the absence of sizable elastic interactions between the spin-crossover units of compound.

Excited state chemistry

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Adsorption of octyl cyanide at the free water surface as studied by Monte Carlo simulation

Article Abstract:

Monte Carlo simulations are used to study the adsorption layer of octyl cyanide on the canonical ensemble at 300 K. The results have shown that the energy and geometry of the water-octyl cyanide hydrogen bonds are insensitive to the octyl cyanide surface concentration.

Octenes, Analysis, Adsorption, Monte Carlo method, Monte Carlo methods, Octene

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