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Does it Make Sense

the electron density already provides all the ingredients that we identified as being necessary for setting up the system specific Hamiltonian and it seems at least very plausible that in fact p( r) suffices for a complete determination of all molecular properties (of course, this does not relieve us from the task of actually solving the corresponding Schrodinger equation and all the difficulties related to this). As noted by Handy, 1994, these very simple and beautifully intuitive arguments in favor of density functional theory are attributed to E. B. Wilson. So the answer to the question posed in the caption to this section is certainly a loud and clear Yes . [Pg.30]


Briefly explain each of the following points Does it make sense that the loss tangent is larger when a condition of poor adhesion exists between the cord and the rubber Is the adhesive effective Is it equally effective for both of the cord materials ... [Pg.196]

As previously discussed, compound form differs markedly between early discovery and the late discovery/development interface. The early discovery compound is poorly characterized as to its crystalline form - it may be nonsolid, amorphous, or possibly crystalline but uncharacterized as to polymorphic form. The late discovery/development interface compound is crystalline as defined by phase-contract microscopy or powder X-ray diffraction, and its polymorphic and salt form is frequently characterized. This difference has profound implications for the design of a discovery solubility assay. The key question is this Is it better to design an early discovery solubility assay as a separate type of experiment, or is it better to try to automate a traditional thermodynamic solubility assay to handle the very large number of compounds likely to be encountered in early discovery Another way to state this question is this Does it make sense to run a thermodynamic solubility assay on poorly crystalline early discovery compounds This is the type of question about which reasonable people could disagree. However, this author does have a distinct opinion. It is much better to set up a distinctively different solubility assay in early discovery and to maintain a clear distinction between the assay type appropriate in early discovery and the assay type appropriate at the late discovery/ development interface. Two issues are relevant to this opinion One relates to the need for a solubility assay to reflect/predict early discovery stage oral absorption and the other relates to people/chemistry issues. [Pg.228]

The rise in capacity of EDC and caustic exporting units has implications for some high-cost integrated units especially in Europe where a decision will have to be taken on the future of the mercury cell units. Does it make sense to import EDC and use that in the vinyl chain or to continue to compete against a market fed by cheap EDC out of the Middle East The same would apply to Japan, though Japan has been importing considerable amounts of EDC for years (see Figs 1.4 and 1.5). [Pg.18]

Depression. Depressed children and adolescents are often irritable and argumentative. They may also be inattentive and easily distracted. A depressed child therefore potentially looks and behaves much like a child with ADHD. In such cases, one should not immediately make both diagnoses. First, treat the child for depression. If the symptoms of ADHD remain after the depression has resolved, then and only then does it make sense to diagnose and treat ADHD as well. [Pg.238]

In this chapter, we will survey the kinds of solid supports (substrates) and surface chemistries currently used in the creation of nucleic acid and protein microarrays. Which are the best supports and methods of attachment for nucleic acids or proteins Does it make sense to use the same attachment chemistry or substrate format for these biomolecules In order to begin to understand these kinds of questions, it is important to briefly review how such biomolecules were attached in the past to other solid supports such as affinity chromatography media, membranes, and enzyme-linked immxm-osorbent assay (ELISA) microtiter plates. However, the microarray substrate does not share certain unique properties and metrics with its predecessors. Principal among these are printing, spot morphology, and image analysis they are the subjects of subsequent chapters. [Pg.57]

Why does it make sense that the noble gases (which we introduce in Chapter 4) exist as gases at normal temperature and pressure ... [Pg.151]

Vanzetti, D. and Wynen, E. 2002. Does it make sense to buy locally produced organic products In Hall, D. and Moffitt, J. (eds) Economics of Pesticides, Sustainable Pood Production and Organic Food Markets. Elsevier, Amsterdam, pp. 195-208. [Pg.23]

Use exercise 37 as an analogy to describe what occurs in exercise 38. Does it make sense to think that the alcohol is made of very tiny particles (molecules) rather than being an infinitely continuous material ... [Pg.67]

Does it make sense to say that this textbook is about 99.9 percent empty space ... [Pg.101]

Well, first of all, does it make sense that the volume of the oxygen-filled balloon is half that of the nitric oxide-filled balloon Of course. The ratio of volume to moles is equal, which satisfies Avogadro s Law. [Pg.134]

Does it make sense to draw such a line separating this part of chemistry from the rest ... [Pg.3]

Does it make sense to mimic the structural catalyst or to mimic how they work Ramirez thinks that scientists need to understand the function rather than the structure of biocatalysts, and that scientists should investigate how biocatalysts work rather than what they are. It is important, said Ramirez, to address the selectivity issues and improve the performance of a biocatalyst when mimicking ordinary chemistry. She feels that stability should be addressed... [Pg.24]

Notice that the in the denominator of the second ratio will necessarily be smaller than the 2 days in the denominator of the first ratio. Does it make sense that 4 workers wiU be able to finish the job of 14 workers in less than 2 days ... [Pg.133]

So then, what is the role of these, sometimes discouraging, always ponderous, calculations Does it make sense to expend so much time, effort, and money in return for these hard-earned results Yes Already the impact of these calculations on inorganic, or organometallic chemistry has been sizeable. How will, or should, this field evolve If one looks to the history of organic computational chemistry then at least some partial answers to such questions can be formulated. The theory, the methodology, and the computer programs that implement both, will evolve, and... [Pg.7]

If a fence is part of the project, does it make sense to erect it very early ... [Pg.193]

Thinking Critically Why does it make sense for the line in Figure 2-14a to extend to 0, 0 even though this point was not measured ... [Pg.45]

Can you see the answer now at a glance Is there a second way to get the same result Does it make sense Use the law of microscopic reversibility to check alternatives on reversible steps. Is the assumed causality correct ... [Pg.274]

Finally, does it make sense to speak of evolutionary purpose At one level, the answer to this question is easy. Like all mechanistic processes, evolution is non-purposive. In fact, natural selection is explicitly formulated as a non-teleological altemative to explanatory accounts invoking purposeful design. But supernatural metaphysics aside, there is a naturalistic context in which it could make scientific... [Pg.338]

Does it make sense to associate a definite quantum number n. to each mode / in an anharmonic system In general, this is an extremely difficult question But remember that so far, we are speaking of the situation in some small vicinity of a minimum on the PES, where the Moser-Weinstein theorem guarantees the existence of the anharmonic normal modes. This essentially guarantees that quantum levels with low enoughvalues correspond to trajectories that lie on invariant tori. Since the levels are quantized, these must be special tori, each characterized by quantized values of the classical actions I. = n. + 5)/), which are constants of the motion on the invariant toms. As we shall see, the possibility of assigning a set of iV quantum numbers n- to a level, one for each mode, is a very special situation that holds only near the potential minimum, where the motion is described by the N anharmonic normal modes. However, let us continue for now with the region of the spectmm where this special situation applies. [Pg.62]


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