Additional Features

In order to represent 3D molecular models it is necessary to supply structure files with 3D information (e.g., pdb, xyz, df, mol, etc.. If structures from a structure editor are used directly, the files do not normally include 3D data. Indusion of such data can be achieved only via 3D structure generators, force-field calculations, etc. 3D structures can then be represented in various display modes, e.g., wire frame, balls and sticks, space-filling (see Section 2.11). Proteins are visualized by various representations of helices, / -strains, or tertiary structures. An additional feature is the ability to color the atoms according to subunits, temperature, or chain types. During all such operations the molecule can be interactively moved, rotated, or zoomed by the user. 

A number of additional feature.s arc available in the commercial vension Viewer Pro, especially more impoi t and expoi t formats, and display and calculation options. 

Additional features determine properties such as interatomic distances, bond angles, and dihedral angles from atomic coordinates. Animations of computed vibrational modes from quantum chemistry packages arc also included. http //fiourceforge.nei/projecl /j mol/... 

An additional feature of ELECTRAS is a module which provides an introduction to various data analysis techniques One part of this module provides a typical work flow for data analysis. It explains the important steps when conducting a data analysis and describes the output of the data analysis methods. The second part gives a description of the methods offered. This modvJe can be used both as a guideline for novice users and as a reference for experts. 

An additional feature of lUPAC nomenclature that concerns the direction of num bermg is the first point of difference rule Consider the two directions m which the following alkane may be numbered... 

C depending on the nature of the X group. An additional feature of these polymers is that their tensile strengths increase after heat treatment due... 

Chlorinated paraffins are versatile materials and are used in widely differing appHcations. As cost-effective plasticizers, they are employed in plastics particularly PVC, mbbers, surface coatings, adhesives, and sealants. Where required they impart the additional features of fire retardance, and chemical and water resistance. In conjunction with antimony trioxide, they constitute one of the most cost-effective fire-retardant systems for polymeric materials, textiles, surface coatings, and paper products. Chlorinated paraffins are also employed as components in fat Hquors used in the leather industry, as extreme pressure additives in metal-working lubricants, and as solvents in carbonless copying paper. 

Spreadsheet programs were originally developed for bookkeeping and business-planning appHcations over time, many additional features were added. Visica/c, which appeared in the early 1980s, was the first spreadsheet program it was developed for Apple computers. 

The radial reaction design has been selected for turboexpanders primarily because it attains the highest efficiency of all turbine designs. However, it has several addition features which favor this apphcation ... 

This is a location safer than Zone I with a likelihood of concentration of explosive gases, chemical vapour or volatile liquids during processing, storage or handling. This would become a fire hazard only under abnormal conditions, such as a leakage or a burst of joints or pipelines etc. Such a condition may exist only for a short period. A standard motor with additional features, as di.scussed below, may also be safe for such locations. A non-sparking type. Ex. n , or an increased safety motor, type Ex. e , may also be chosen for such locations. 

Thus, the number of peaks in the spectrum corresponds to the number of occupied energy levels in the atoms whose BEs are lower than the X-ray energy hv, the position of the peaks direcdy measures the BEs of the electrons in the orbitals and identifies the atom concerned the intensities of the peaks depend on the number of atoms present and on the a values for the orbital concerned. All these statements depend on the idea that electrons behave independently of each other. This is only an approximation. When the approximation breaks down, additional features can be created in the spectrum, owing to the involvement of some of the passive electrons (those not being photoejected). 

In reality, while the photoelectron is leaving the atom, the other electrons respond to the hole being created. The responses, known as final state effects., often lead to additional features in the XPS spectrum, some of which are useftil analytically. 

AES analysis is done in one of four modes of analysis. The simplest, most direct, and most often used mode of operation of an Auger spectrometer is the point analysis mode, in which the primary electron beam is positioned on the area of interest on the sample and an Auger survey spectrum is taken. The next most often used mode of analysis is the depth profiling mode. The additional feature in this mode is that an ion beam is directed onto the same area that is being Auger analyzed. The ion beam sputters material off the surface so that the analysis measures the variation, in depth, of the composition of the new surfaces, which are being continu-... 

RAIRS spectra contain absorption band structures related to electronic transitions and vibrations of the bulk, the surface, or adsorbed molecules. In reflectance spectroscopy the ahsorhance is usually determined hy calculating -log(Rs/Ro), where Rs represents the reflectance from the adsorhate-covered substrate and Rq is the reflectance from the bare substrate. For thin films with strong dipole oscillators, the Berre-man effect, which can lead to an additional feature in the reflectance spectrum, must also be considered (Sect. 4.9 Ellipsometry). The frequencies, intensities, full widths at half maximum, and band line-shapes in the absorption spectrum yield information about adsorption states, chemical environment, ordering effects, and vibrational coupling. 

A significant modification in the stereochemistry is observed when the double bond is conjugated with a group that can stabilize a carbocation intermediate. Most of the specific cases involve an aryl substituent. Examples of alkenes that give primarily syn addition are Z- and -l-phenylpropene, Z- and - -<-butylstyrene, l-phenyl-4-/-butylcyclohex-ene, and indene. The mechanism proposed for these additions features an ion pair as the key intermediate. Because of the greater stability of the carbocations in these molecules, concerted attack by halide ion is not required for complete carbon-hydrogen bond formation. If the ion pair formed by alkene protonation collapses to product faster than reorientation takes place, the result will be syn addition, since the proton and halide ion are initially on the same side of the molecule. 

An orbital correlation diagram can be constructed by examining the symmetry of the reactant and product orbitals with respect to this plane. The orbitals are classified by symmetry with respect to this plane in Fig. 11.9. For the reactants ethylene and butadiene, the classifications are the same as for the consideration of electrocyclic reactions on p. 610. An additional feature must be taken into account in the case of cyclohexene. The cyclohexene orbitals tr, t72. < i> and are called symmetry-adapted orbitals. We might be inclined to think of the a and a orbitals as localized between specific pairs of carbon... 

Immediately preceding the Glossary at the back of this text is a tutorial showing you how to use SpartanBuild and SpartanView and describing some additional features. 

Though only partly energyi-related, passenger trains have additional features that deseiwe highlighting, such as the potential for electrification, space efficiency, and impact on urban form. 

The four stage exhaust box Includes the oil box separator, the demister pad, the oil mist eliminator, and the synthetic oil baffle. Additional features include ein automotive type spin-on oil filter, a built-in inlet anti-suckback valve that prevents oil from being drawn into the system when the pump is stopped, eind a built-in gas ballast, available on the RA version, which permits pumping with high water vapor loads. 

In 1987, I ADC developed a revised standard nomenclature for roller bits which includes a classification chart and a four-character bit code. All manufacturers must classify their bits in a prescribed manner on the lADC classification chart. The classification includes four categories series, types, feature, and additional features. Figure 4-136 shows an lADC classification chart. A letter used in the fourth position of the four-character lADC code indicates additional design features specified in Table 4-91. 

Additional Features. Additional features are important since they can affect bit cost, applications and performance. The fourth character of the lADC code is used to indicate additional features. Eleven such alphabetic characters are presently defined as shown in Table 4-91 [44]. Additional alphabetic characters may be utilized as required by future roller bit designs. Although the fourth character does not appear on the lADC bit comparison chart, it appears everywhere else that the lADC code is recorded such as on the shipping container and bit record. 

Some bit designs may have a combination of additional features. In such cases the manufacturer selects the most significant feature for the fourth character of the classification code. 

Boilers and air heaters can be designed to operate in the condensing mode, that is, the outlet temperature of the products entering the flue can be at or close to the dewpoint. The usual design criteria for flues which attempt to avoid condensation are no longer applicable and it is necessary to incorporate additional features. These will include ... 

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