Reference selection

Proposed reference Selected metal temperature [mK] Observed Tc and Wc [mK] Accuracy determination of Tc... 

Overall, the results of Table 5.12 suggest that the MRCI+Q or ACPF results with reference selection at a threshold of 0.05 axe not satisfactory. Convergence of the results with selection threshold is not complete even by a threshold of 0.025, in fact, which is unusual. The MRCI+Q and ACPF results axe in very good agreement with one another at smaller thresholds. Surprisingly, at a threshold of 0.01 they axe also very similar to the CASSCF result. 

If an MRCI(CAS) calculation will be too large, reference selection must be employed. It is absolutely crucial that selection be performed by merging configuration lists from all geometries of interest. This is especially a problem in computing potential... 

Reference selection should be carried out at several thresholds, if possible. 

That is, some calibration of reference selection is desirable. There is little evidence for significant differences between MRCI(CAS) and MRCI(O.Ol) results, but a threshold of 0.01 may generate too many CSFs in a large basis. A threshold of 0.05 is about as large as is generally safe, and it can be too large in some cases, so some comparisons should be made at a threshold of, say, 0.025. Calibrations in a smaller basis may be helpful. 

In the first reaction, 393.51 kJ are liberated (exothermic reaction) when 1 mol of gaseous C02 is formed from graphite and oxygen. When 2 mol HI are formed from gaseous hydrogen and solid iodine, there are 52.72 kJ absorbed (endothermic reaction). In the case of the second reaction, the standard heat of formation is +26.36 kJ/mol HI formed the total amount of energy involved in the reaction as written is twice the standard heat of formation because there were two moles of product formed. The reason why AH is the symbol instead of AHf is that the reaction does not address the formation of one mole of product therefore, AHf, which is calculated on a per-mole basis, is not an appropriate symbol for the reaction. Further, notice that the 0 is used in AHj and with other factors (S°, AGp or AE°) to indicate the standard condition of pressure, 1 atm (1 bar), usually 25°C and, for dissolved substances, of concentration 1 molal (refer to Chapter 12). For easy reference, selected standard heats of formation for selected substances are located in Table 7-1 however, notice that there are no elements listed in the table. 

In subsequent chapters of this section on Specific Action of Protein Hormones , the mechanism of action of a variety of individual hormones will be considered in detail. The purpose of this introduction is to discuss, in general terms, some considerations common to the study of ligands that bind to membrane receptors. Due to constraints of space, it should be understood that the reference selection in this chapter is highly eclectic and citations are chosen to illustrate particular points of discussion. 

Type of Function Name Year Published Original References Selected References to Applications... 

Produced by the Royal Pharmaceutical Society of Great Britain e-PIC (electronic Pharmacy Information Coverage) consists of five databases which contain references selected from the major UK pharmacy practice and medical journals since 1992. The databases are e-PIC, which looks at pharmacy practice. New Products, Discontinued Products, Pharmaceutics-Ceuted which covers pharmaceutics, formulation and technology and Pharmacy History. 

The references selected for discussion emphasize leading articles that contain references to earlier work. ... 

A much more common procedure for reference selection is to accept references whose estimated importance is greater than some given threshold this can involve perturbative estimates of a function s energetic contribution or its coefficient in some preliminary wavefunction. These approaches are more successful at obtaining the best wavefunction at the lowest expense, but they sacrifice the simplicity of the excitation class selection and can become more difficult to implement and to use. One complication is that potential energy surfaces determined using such methods may not be smooth to alleviate this, one may need to determine the important references at each geometry and use the union of these sets at every point. 

One important conclusion from the full Cl benchmark studies of Bauschlicher, Taylor, Langhoif, and others in the 1980 s is that the MR-CISD method based on CASSCF orbitals provides potential energy surfaces which accurately parallel the full Cl surfaces.14,15 234,238-240 242 254 For example, the CASSCF MR-CISD method predicts singlet-triplet energy separations in CH2 and SiH2 within 0.01 kcal mol-1 and 0.03 kcal mol-1, respectively, of the full Cl results.236,238 The best results are obtained when no threshold is used for reference selection that is, when all CSFs in the CASSCF wavefunction are used as references. This CAS-ref MR-CISD procedure is intimately related107 to second-order configuration interaction (SOCI), which distributes electrons in... 

In this section we refer, selectively, to studies of medium effects on the rates of electron transfer reactions, which can be classed as equilibrium effects in the sense that they affect the stability, but not the lifetime of the transition state. The principle of calculating solvent reorganization energies, Aout equation (7), in terms of a dielectric continuum model has been critically examined and placed on a sounder thermodynamic basis than before. The two equations frequently cited are (9a) and (9b), where D, and Dy are the displacement, or induction,... 

Material r (J/(molK )) t (k) Mord (/%) A Curie ttSR references (selection)... 

During the 1990s, there has been much activity in polymerization, scientific studies, and application development related to PVDF. Many copolymer variations and compounds of PVDF have been introduced by the polymer manufacturers and their immediate resin customers. This article will reference selected recent scientific and technology advances and focus upon property profiles and uses of the various PVDF grades available. A prior encyclopedia article (3) provides extensive references to the earlier studies. Detailed information on the properties and applications is given by the PVDF manufacturers at their websites. When the term pvdf is used to search the Chemical Abstracts databases from 1992, there are approximately 500 citations per year, about half of which are patents. Hence, the freedom to operate or utilize PVDF in any application by a new user should be verified by a careful check of the patent literature. In addition, producers of PVDF should be consulted regarding proposed medical applications, especially related to body invasive or implant technology. 

Table 3.2 presents an overview of the results with Entropic-EV model for different applications together with the corresponding references. Selected results are shown in Tables 3.3 through 3.9 and Figures 3.1 and 3.2. 

The boundary criteria between high- and medium-efficiency classes were the numerical values for a natural compound in the Ml training series, curcumin (IC g- 2.7 M, Tables 22.2 and 22.3), and the active ingredient of the preparation zileuton, Af-(l-benzothien-2-ylethyl)-JV-hydroxy-urea (IC5q= 0.9 M, Table 22.3), which are reference selective inhibitors of 5-LOX enzyme activity [11]. 

An annotated bibliography of calculations of electron binding energies and atomic structure calculations was recently published [31] and can complete the references selected here. 

Reference Selective separation studied IL(s)/support(s) employed Experimental Conditions Observations... 

---