the interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the monte carlo simulation. in this paper we present quantitative results of monte carlo calculations of potential energies of ...

The interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the Monte Carlo simulation. In this paper we present quantitative results of Monte Carlo calculations of potential energies of ...

theoretically predictionq of the solvent effects of i - pentadecanoyl - 2 -docosahexaennyl - sn - glycerol3 - phosphocholin have been studied using 'jamey-lock quantiun chemical approximation and std - 30basis set within the onsager self-consistent reaction field (scrs') model all optimized conformers of i -pentadecanoyl - 2 -docosahexaenoyi - sn - glycerol 3 - phosphocholin as well as their to...

The laser excited, jet-cooled Ã2A′′ 2 − X̃2E′′ 1 electronic spectrum of the cyclopentadienyl radical yields detailed information about the vibronic structure of both its à and X̃ states. A straight-forward assignment of the à vibronic structure is presented. The X̃ state vibronic structure reveals a comprehensive picture of the Jahn-Teller distortion of its potential energy surface. The molecular ...

nanocrystals of zno were prepared by microwave irradiation using zn (ii) acetate and triethanol amin (tea) as the starting materials and water as solvent. the nanocrystals of zno with hexagonal (wurtzite) structure were characterized by x-ray powder diffraction (xrd), transmission electron microscopy (tem), scanning electron microscopy (sem), uv-vis absorption and ftir spectroscopy techniques.

The detailed mechanisms of the hydrolysis of carbonyl sulfide (OCS) by nucleophilic water and hydroxide ion in both the gas phase and bulk water solvent have been investigated using density functional theory. Various reaction channels on the potential surface have been identified. The thermodynamic results demonstrate that the hydrolysis of OCS by nucleophilic water and hydroxide ion should pro...

The solvent dielectric constant is considered an important factor in determining the redox potential of the heme-containing protein cytochrome c in solution. In this study, we investigate the electrochemical response of cytochrome c in aqueous/organic solvent mixtures (100% aqueous buffer, 30% acetonitrile, 40% dimethyl sulfoxide, and 50% methanol), reporting the redox potential (E degrees'), e...