Sentence examples for models of solvent from inspiring English sources

An experimentally known zinc porphyrin has been calculated to evaluate performance of various functionals, basis sets, computational models of solvent effect and solvent sorts.

The first step is concerned with the development of a model of solvent effects on the reaction.

Particular attention has been paid to the modeling of solvent effects on ion ion and anion-acid center interactions.

An excellent correlation between observed and predicted retention time was given in various kinds of pharmaceutical compounds by the multiple regression modeling of solvent strength parameters.

Incorporating gene regulation into the model of solvent production by C. acetobutylicum enables an accurate representation of the pH-induced switch to solvent production to be obtained and theoretical investigations of possible synthetic-biology approaches to be pursued.

Design and modeling of solvent-based heavy oil recovery processes require the knowledge of solvent diffusivity in heavy oil.

The methodology is applied to prediction of relative binding free energies of 10 Influenza neuraminidase inhibitors, using Poisson Boltzmann and generalised Born models of implicit solvent.

In this paper, for development and design of enhanced integrated microwave heaters, the temperature- and frequency-dependent electrophysical models of reference solvents are created using known published and authors' own measurement results.

At the smallest scale, detailed molecular models of the solvents used to capture CO2 are developed using the SAFT-VR1, and these models are used to describe the thermophysical properties and phase behaviour of the complex fluids which are typically used for CO2 CO2ture2,3.

In 1993, Stouten et al. proposed a simple hydration free energy function constructed within the framework of solvent-contact model [16], which placed an emphasis on the direct relation between ΔG hyd and solvent-accessible volume around a solute atom [17].

Though we present no new solution theory, the paper shows an especially efficient use of thermodynamic models for solvent and cosolvent selection for product formulations.