Flexibility range

Standardized M-P distances from X-ray structures and angles recalculated. bIn brackets the flexibility range, i.e. accessible angles within 3 kcal/mol. cTwo conformations of backbone. 

Figure 6.14 Bar graph comparing the analysis All calculations were performed on a 2.5 GHz capacity, in number of ligands bite angles and desktop computer (analysis capacity will flexibility ranges calculated per hour, using improve with better computers and software, topological descriptors (2D), and 3D descriptors but the 2D/3D cost-effectiveness ratio will based on MM force fields, semi-empirical remain constant).

Polymer solutions differ from those of low-molecular-weight matter by specific properties of macromolecules characterized by large size, broad molecular-mass distribution, flexibility range, numerous conformations and capability of conformal recombinations in response to temperature fluctuations and solvent type [29]. 

Density functional codes can use a much more flexible range of basis sets. The Amsterdam Density functional (ADF) code (te Velde and Baerends 1992 te Velde 1995), for example, uses both numerical functions and analytic Slater functions to represent atomic orbitals. It is very convenient to set up a density functional calculation by expressing the molecular orbitals as a summation of plane waves. This is used, in particular, in implementation of the Car-Parinello scheme discussed later. 

Hydrocracker output typically falls into flexible ranges for each product. Liquefied petroleum gas and other gases can make up 7 to 18 percent. Gasoline products, particularly jet fuel, one of the prime products of the hydrocracker, can be from 28 to 55 percent. Middle distillates, especially diesel and kerosene, can make up from 15 to 56 percent. 

Flexibility range The range of bite angles for which the calculated energy of a ligand increases by at most 3 kcalmol" ... 

We, by contrast, favored the polymerization of powders, with a view to following it up with a flexible range of processing options. 

Ligand p( C) Flexibility range Reaction time (min) CH3OH conversion (%) HAcO and derivatives Seiectivity EtOH derivatives/AcH CH4... 

Table 1 Natural bite angles (3 and the flexibility range calculated for the xantphos ligands...

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