Raman and Raman optical activity (ROA) spectra of molecules reflect not only molecular structure and conformation but also the dynamics and interactions with the solvent. For polar, biologically relevant molecules in aqueous environment, this often complicates the band assignment and interpretation of the spectra. In the present study, implicit dielectric and explicit solvent models are compare...

The genus Haplophyllum, which belongs to the Rutaceae family, includes 18 species in Iran. In this study, after collecting plant material, botanical identification and suitable drying, the essential oils from aerial parts of Haplophyllum robustum Bge. were extracted by three different isolation techniques, conventional hydrodistillation (HD), microwave-assisted hydrodistillati...

We consider the problem of learning about and comparing the consequences of dynamic treatment strategies on the basis of observational data. We formulate this within a probabilistic decision-theoretic framework. Our approach is compared with related work by Robins and others: in particular, we show how Robins’s ‘G-computation’ algorithm arises naturally from this decision-theoretic perspective....

This research examines the effects of GSS and task type on informational and normative influence in small groups by analyzing group process. It extends Kaplan and Miller' s research on task type and informational and normative influence in small groups in an unsupported setting to a GSS setting. The two tasks used are an intellective task and a preference task, and the two support levels are un...

Electronic structure theory under the influence of apolar solvents suffers from substantial methodical difficulties since in this case the solvent-induced solute polarization originates mainly from specific directional interactions and higher electric multipoles. Continuum solvation models based on the dielectric solvent response such as the PCM approach ignore such interactions and can therefo...

Kosmotropic (order-making) and chaotropic (order-breaking) co-solvents influence stability and biochemical equilibrium in aqueous solutions of proteins, acting indirectly through the structure and dynamics of the hydration water that surrounds the protein molecules. We have investigated the influence of kosmotropic and chaotropic co-solvents on the hydrogen bonding network dynamics of both bulk...

1. The influence of D20 and organic solvents on the rate of oxidation of added substrates by heart muscle particles and tightly coupled rat liver mitochondria has been investigated. Solvents examined include glycerol, sucrose, dimethyl sulfoxide, dimethyl formamide, and ethylene glycol. Each of these solvents was found to induce a marked inhibition of respiratory chain activity. 2. The relative...

Accurate description of the solvent environment is critical in computer simulations of protein structure and dynamics. An implicit treatment of solvent aims to capture the mean influence of water molecules on the solute via direct estimation of the solvation free energy. It has emerged as a powerful alternative to explicit solvent, and provides a favorable compromise between computational cost ...

The influence of heavy atom substituents (Br, I) in the electron donor aniline on the electron transfer reaction with thiopyronine triplet is investigated by flash spectroscopy in solvents of different viscosity and polarity. Triplet quenching constants and radical yields are determined. The results are analysed in terms of decay constants of an intermediate triplet exciplex where the heavy ato...

The genus Haplophyllum, which belongs to the Rutaceae family, includes 18 species in Iran. In this study, after collecting plant material, botanical identification and suitable drying, the essential oils from aerial parts of Haplophyllum robustum Bge. were extracted by three different isolation techniques, conventional hydrodistillation (HD), microwave-assisted hydrodistillati...