Searches Definition

A very different approach has been followed by Zhao et al. [54-57] who based their method on the constrained search definition of the Kohn-Sham kinetic energy. It follows from this definition that, from all Slater determinants which yield a given density, the Kohn-Sham determinant will minimize the kinetic energy. Suppose we have an exact density po- If one minimizes the Kohn-Sham kinetic energy under the constraint... 

Table 3.1. Alphanumeric instruction set for 2D substructure search definition within CSD System Versions 3 and 4...

The user who selects C is offered a sketchpad (Figure 5) to input the query structure which is stored as part of the overall question. On exiting from the Search Definition Menu the user is returned to the Main Search Menu. Selection of S then effects the search. The results can be viewed or printed using options in V . 

Constrained search definition of the nonadditive kinetic energy... 

For transition state searches, none of the above updates is particularly appropriate as a positive definite Hessian is not desired. A more usefiil update in this case is the Powell update [16] ... 

Reactions can be considered as composite systems containing reactant and product molecules, as well as reaction sites. The similarity of chemical structures is defined by generalized reaction types and by gross structural features. The similarity of reactions can be defined by physicochemical parameters of the atoms and bonds at the reaction site. These definitions provide criteria for searching reaction databases [23],... 

The definitions of MDL s 166 MACCS search keys can be found in the ISIS/ Base help file, section 49.2.4 Specifying searchable keys as a query. 

Figure 10.3-54 illustrates how the reaction center is derived from the disconnection of the strategic bond and which additional bond spheres are considered in the definition of the reaction substructure search queiy. 

CASSIS USPTO USPTO Office of Electronic Data Conversion and Dissemination CASSIS, the Classification and Search Support Information System of the USPTO, comprises three subfiles CASSIS/BIB, bibHographic information for utiHty patents from 1969 and for others from 1977 CASSIS/CLASS, USPTO classification by patent number of class/subclass CASSIS/ASSIST, iadex to U.S. Manual of Classification U.S. Manual of Classification, Class Definitions IPC, U.S. Classification Concordance Manual of Patent Examining Procedure Attorneys/ Agents Roster, etc... 

Currently, there are about 197,500 entries in the National Institute of Standards and Technology (NIST) Crystal Data File. An exhaustive search takes about one minute. Unit cell parameters are very definitive. Usually only one or a few hits are found and the appropriate Hterature reference(s) are Hsted. If no hits are found, the stmcture has not been previously reported. 

The definition of a drug differs between dictionaries and among the various professional specialisms. A search of the internet elicited various definitions and a paraphrase of the most memorable is a compound can be defined as a drug if, when injected into a rodent, it yields a scientific publication . Although this is a memorable definition, for the purposes of this review, however, a drug is defined broadly as a compound that has properties that influence the health of an animal when ingested or administered to that animal. A brief look at current literature will quickly convince the reader that this is a definition which covers man-made and natural compounds that can be extracted from plant material and microbes and iised. ... 

Para, Tube or Bamboo Curare. This variety was packed in sections of bamboo, but this almost traditional information needs modification since tube curare became a commercial article. It is now a viscous, solid or even powdered extract, exported in sealed tins. In view of the relationship established between bebeerine, curine, and tubocurarhie, the active alkaloid of this variety of curare, the suggestion was made, first by Spath, Leithe and Ladeck, and more definitely by King that its botanical source should be sought among the Brazilian Menispermaceae, and as shown later the search for the source of the d-tubocurarine found in this variety of curare has been narrowed down to Chondrodendron tomentosum, or possibly a closely related species liable to be confused with it. 

CRS provides information on chemical substances and how they are represented in the Environmental Protection Agency regulations and data systems. A search engine for chemicals by CAS number, name, molecular formula, chemical type, definition, or other data identifiers. 

Definitive proof of the structure of porphine in the solid state awaits a variable-temperature crystallographic (X-ray or neutron diffraction) study the analysis of the anisotropic displacement factors (ADP) should disclose any rotational motion or its absence as well as determine the positions of the inner hydrogens. A search in the September 1998 version of the Cambridge Structural Database [CSD (91MI187)] showed that the only structures of porphine (codename PORPIN) were obtained in 1965 and 1972. 

The shortage of petroleum after World War I induced an intense search for a gasoline substitute in the form of alcohol. The trade press felt alcohol would definitely replace gasoline as a fuel at some point. The advantages ot alcohol cited in the technical press included greater power and elimination of knocking. 

The averaging denoted in (A 1.1) by the angular brackets with index c (connected), according to the definition of a cumulant [38] differs from the usual averaging, which is fulfilled when searching for a correlator of the same order. All the correlated moments of the quantities included in the cumulant are eliminated. For example ... 

Current chemical information systems offer three principal types of search facility. Structure search involves the search of a file of compounds for the presence or absence of a specified query compound, for example, to retrieve physicochemical data associated with a particular substance. Substructure search involves the search of a file of compounds for all molecules containing some specified query substructure of interest. Finally, similarity search involves the search of a file of compounds for those molecules that are most similar to an input query molecule, using some quantitative definition of structural similarity. 

An ELN may be viewed as an enterprise software application that enables scientists to record chemical and biological data and to search and share their work with their colleagues, who can be on the other side of the globe. This simplistic definition is not sufficient to portray what real-world ELN applications do and how they have improved the productivity of scientists, engineers, and innovators. Therefore, a historical overview is useful to help understand the broader usefulness of ELN applications. 

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