Sentence examples for calculations of activation from inspiring English sources

Higher-level QM methods provide more accurate calculations of activation barriers, but their computational cost prohibits MD sampling.

The reference potential approach has been adopted and implemented in a number of methods aimed at QM ai /MM calculations of activation free energies in enzymes [30,45,51,98,109 111], aqueous solution [106], and the evaluation of solvation free energies [87,107,112,113], binding free energies [113,127], pKa calculations [118], and kinetic isotope effects [83].

The example of calculation of activation reactor is given below.

The other method is based on the calculation of activation energies of ligand fragments.

The calculation of activation and reaction energies indicates that the para cycloadducts are favored both kinetically and thermodynamically.

Calculation of activation energies will be used to investigate the influence of temperature on the kinetics of dissolution-passivation of titanium.

A model for the calculation of activation induced dose spatial distribution caused by heavy ion irradiation was developed for the design of the shielding and operation of the Super-FRS, which is under development for the future project at FAIR GSI.

This includes the contribution of fieldwork to the learning process of undergraduates, the calculation of activation energies of plagioclase and olivine dissolution, the high Arctic, the discovery of a new global carbon sink, the influence of plant roots, an analysis of the need for protocols, tafoni development, stone monuments, and rock coatings.

The letters "a" and "b" in Figure  9B indicate the phases which were used for calculation of activation indices.

B3LYP has been found to perform reasonably well in the calculation of activation energy barriers for chorismate mutase and p-hydroxybenzoate hydroxylase.

In general, reliable conclusions about determinants of selectivity will require the calculation of activation energy barriers for enzyme-catalyzed reactions, including thorough consideration of conformational sampling and reliable quantum chemical (or empirical valence bond) methods.