Catalysts searching

CoX-2 Maybridge database (12.5 K) Catalyst search followed by GOLD docking 5 hits of 8 tested [113]... 

T-type calcium channel Maybridge (55 K) and ion channel inhibitor db (8 K), Catalyst search 3 hits of 25 tested [123]... 

Using the results of an earlier study concerning enantioselective copper-catalyzed intramolecular C—H insertion of metal carbenoids,109 an interesting system for optimizing the proper combination of ligand, transition metal, and solvent for the reaction of the diazo compound (75) was devised (see Scheme 19).110 The reaction parameters were varied systematically on a standard 96-well microtiter/filtration plate. A total of five different ligands, seven metal precursors, and four solvents were tested in an iterative optimization mode. Standard HPLC was used to monitor stereoselectivity following DDQ-induced oxidation. This type of catalyst search led to the... 

Searching for a better catalyst than platinum to oxidize methanol to COad ° y be a new direction of the catalyst search. If such a catalyst is combined with a good catalyst for COad oxidation to C02> the overall catalytic activity may exceed that of platinum based catalysts. Platinum has catalytic activities for both reactions to some extent. For each reaction, however, platinum is not necessarily the best. Palladium may be a good catalyst to oxidize methanol to COad because it is known as a good catalysts for dehydrogenation of hydrocarbons. 

Catalyst search was carried out in order to find the effective ones for ethanol synthesis from CO2/H2 and the results were summarized in Table 1. 

Table 1 Summary of reaction results in catalyst search...

A general application area of microreactors is screening. Screening applications have been described, for example, for catalyst search in the area of heterogeneously catalyzed gas-phase reactions [23] and homogeneously catalyzed gas-liquid reactions and for parameter screenings in process development. 

Saturated complex polyethers, particular polybutylenetherephtalate (PBT), are used as enginiring thermoplasts, having a good thermo- and wear stability, excellent performance. These properties allow also to apply them as a matrix material for polymer composites One of the perspective ways of effective filler-catalysts searching is kinetic study of reetherification model reaction, performed in the presence of various inorganic compoimds. The elucidation on the example of model system of the most effective filler-catalysts number allows to use them for receiving filled PBT and compare catalytic activity of filler and traditional catalysts. 

Although many useful strategies have been developed to model heterogeneous catalytic and electrocatalytic reactions, the approach that has been most successful in computational catalyst screening involves the development and use of descriptors, which are simple thermodynamic or kinetic parameters that are directly related to the catalytic properties of the material and that can be rapidly evaluated with electronic structure (primarily. Density Functional Theory— DFT) calculations. In a typical descriptor-based catalyst search, an approximate functional relationship between the... 

Generating Problem-Tailored Genetic Algorithms for Catalyst Search... 

Helena, M. (2007). Description Language for Catalyst Search with Evolutionary Methods, Leibniz Institute for Catalysis, Berlin, 14 p. 

Chapter 4. Generating Problem-Tailored Genetic Algorithms for Catalyst Search (M. Holena)... 

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