Leave-out

The inner integral on the right-hand side is just e so equation (A3.11.185) reduces to the transition state partition fiinction (leaving out relative translation) ... 

This review has covered many of the essential features of the physical chemistry of nanocrystals. Rather than provide a detailed description of the latest and most detailed results concerning this broad class of materials, we have instead outlined the fundamental concepts which serve as departure points for the most recent research. This necessarily limited us to a discussion of topics that have a long history in the community, leaving out some of the new and emerging areas, most notably nonlinear optical studies [152] and magnetic nanocrystals [227]. Also, the... 

Another method of detection of overfitting/overtraining is cross-validation. Here, test sets are compiled at run-time, i.e., some predefined number, n, of the compounds is removed, the rest are used to build a model, and the objects that have been removed serve as a test set. Usually, the procedure is repeated several times. The number of iterations, m, is also predefined. The most popular values set for n and m are, respectively, 1 and N, where N is the number of the objects in the primary dataset. This is called one-leave-out cross-validation. 

Oui recommendation is that one should use n-leave-out cross-validation, rather than one-leave-out. Nevertheless, there is a possibility that test sets derived thus would be incompatible with the training sets with respect to information content, i.e., the test sets could well be outside the modeling space [8]. 

Ah initio calculation s can be performetl at th e Ilartree-Fock level of approximation, equivalent to a self-con sisten t-field (SCK) calculation. or at a post llartree-Fock level which includes the effects of correlation —defined to be everything that the Hartree-Fock level of appi oxiniation leaves out of a n on-relativistic solution to the Schrddinger ec nation (within the clamped-nuclei Born-Oppenh e-imer approximation ). 

Organic chemists have devised a number of shortcuts to speed the writing of structural formulas Sometimes we leave out unshared electron pairs but only when we are sure enough m our ability to count electrons to know when they are present and when they re not We ve already mentioned representing covalent bonds by dashes In condensed structural formulas we leave out some many or all of the covalent bonds and use sub scripts to indicate the number of identical groups attached to a particular atom These successive levels of simplification are illustrated as shown for isopropyl alcohol ( rub bmg alcohol )... 

Reality suggests that a quantum dynamics rather than classical dynamics computation on the surface would be desirable, but much of chemistry is expected to be explainable with classical mechanics only, having derived a potential energy surface with quantum mechanics. This is because we are now only interested in the motion of atoms rather than electrons. Since atoms are much heavier than electrons it is possible to treat their motion classically. Quantum scattering approaches for small systems are available now, but most chemical phenomena is still treated by a classical approach. A chemical reaction or interaction is a classical trajectory on a potential surface. Such treatments leave out phenomena such as tunneling but are still the state of the art in much of computational chemistry. 

Replacing acetaldehyde with acetone and using a co-feed of formaldehyde and ammonia give mainly 2,6-lutidine (5). However, leaving out the formaldehyde results in production of 2,4,6-coUidine (8) as the primary product. 

Keep related information and controls close together, and leave out information and controls that are not needed. 

Senior managers must consider a whole range of issues before deciding whether to support a new initiative. You must think as broadly as possible about the benefits that could be generated by integration. You don t want to leave out the one benefit that would have persuaded a key manager. We have already covered improvements in efficiency and effectiveness. Other possible benefits are ... 

Auslassen, 9.2. let out, emit, discharge exhaust (steam) melt, render leave out.— .r. express oneself. — ausgeUssen, p.a. let out, etc. travagant, wanton. 

Important processes commercially used are the Selexol, the Sulfinol, and the Rectisol processes. In these processes, no chemical reaction occurs between the acid gas and the solvent. The solvent, or absorbent, is a liquid that selectively absorbs the acid gases and leaves out the hydrocarbons. In the Selexol process for example, the solvent is dimethyl ether of polyethylene glycol. Raw natural gas passes countercurrently to the descending solvent. When the solvent becomes saturated with the acid gases, the pressure is reduced, and hydrogen sulfide and carbon dioxide are desorbed. The solvent is then recycled to the absorption tower. Figure 1-1 shows the Selexol process. ... 

On the other hand, liquid propane also has a high affinity for paraffinic hydrocarbons. Propane deasphalting removes asphaltic materials from heavy lube oil base stocks. These materials reduce the viscosity index of lube oils. In this process, liquid propane dissolves mainly paraffinic hydrocarbons and leaves out asphaltic materials. Higher extraction temperatures favor better separation of the asphaltic components. Deasphalted oil is stripped to recover propane, which is recycled. 

Methyl ethyl ketone may also he produced hy the catalyzed dehydrogenation of sec-hutanol over zinc oxide or brass at about 500°C. The yield from this process is approximately 95%. MEK is used mainly as a solvent in vinyl and acrylic coatings, in nitrocellulose lacquers, and in adhesives. It is a selective solvent in dewaxing lubricating oils where it dissolves the oil and leaves out the wax. MEK is also used to synthesize various compounds such as methyl ethyl ketone peroxide, a polymerization catalyst used to form acrylic and polyester polymers and methyl pentynol by reacting with acetylene ... 

Strategy First write the chemical equation for the equilibrium system. Then write the expression for K, leaving out pure liquids and solids. Remember that gases are represented by their partial pressures. 

Some of these questions have strict and unambiguous answers, in a mathematical model, to other answers are derived from extensive empirical material. The present paper will discuss the problems formulated above, but concerning only rheological properties of filled polymer melts, leaving out the discussion of specific hydrodynamic effects occurring during their flow in channels of different geometrical form. 

Return the excluded sample to the training set, and leave out a different sample. 

This procedure is known as "leave one out" cross-validation. This is not the only way to do cross-validation. We could apply this approach by leaving out all permutations of any number of samples from the training set. The only constraint is the size of the training set, itself. Nonetheless, whenever the term cross-validation is used, it almost always refers to "leave one out" cross-validation. 

Remove contact lenses before administration and leave out at least 15 minutes before reinserting diem... 

A particular search command can contain dozens of such terms. Obviously, if one is careful about choosing the proper search terms, one can focus in on just the relevant papers, and leave out those that will not be useful. However, there will often be far more papers than can conveniently be handled, and there are other ways to limit searches. One such way is by using a narrow field. For example, a synthetic chemist may wish to find references in which a given compound is synthesized, but find, when he or she searches for that compound, that most of the references concern biological or medicinal uses of the compound. By using the command... 

A content analysis of 11 general chemistry laboratory manuals was carried out by Domin (1999a) and concluded that the majority require the learners to operate predominantly at the three lower cognitive levels of Bloom s taxonomy (knowledge, comprehension and application), leaving out the three higher levels of analysis, synthesis and evaluation. 

One solution Is to leave out a CH group in (24) so that it becomes conjugated (28). Cycloaddition now gives the right isomer (29) in reasonable yield but extensive transformations are needed to convert (29) into llneatln and less than 0.2% yield resulted. 

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