Sentence examples for input chemicals from inspiring English sources

The first step is the fragmentation of the input chemicals (training set) in order to extract all the substructures within a customizable size range.

The function of the applicability domain (AD) is to indicate when the assumptions made by a model are fulfilled and which input chemicals are reliably appropriate for the models [8, 74, 75].

This tool checks the list of input chemicals against the local STITCH database.

Input chemical structure, property.

Input chemical structure, endpoint.

Input chemical structure, prediction model.

A fuel cell is an exothermic device that wastes ca. 50% of the input chemical energy while methanol steam-reforming (MSR) reaction is endothermic.

Chem3D Ultra [66] was used to input chemical structures; Gaussian 09 [44] was applied for geometry optimization and quantum chemical calculations; dielectric constants of corresponding solvents were considered in the Polarizable Continuum Model (PCM) [67].

Combustion behavior was analyzed by means of centerline and outer wall temperature distributions, amount of heat transferred through combustor wall, conversion ratio of input chemical energy to utilizable heat, and species distributions.

Along with the increase of H2 addition ratio, both the total radiant energy and the proportion of usable radiant energy to total input chemical energy increase dramatically, which brings a significant improving of electricity output and system efficiency.

Finally, the general mathematical relationship between the EI_BASE and input chemical properties of AERO and KOC for the particular crop scenario was developed based on regression analysis.