Materials discovery protocols

Direct quantitation of receptor concentrations and dmg—receptor interactions is possible by a variety of techniques, including fluorescence, nmr, and radioligand binding. The last is particularly versatile and has been appHed both to sophisticated receptor quantitation and to dmg screening and discovery protocols (50,51). The use of high specific activity, frequendy pH]- or p lj-labeled, dmgs bound to cmde or purified cellular materials, to whole cells, or to tissue shces, permits the determination not only of dmg—receptor saturation curves, but also of the receptor number, dmg affinity, and association and dissociation kinetics either direcdy or by competition. Complete theoretical and experimental details are available (50,51). 

Tlie ultimate test of new, theoretically motivated protocols for materials discovery is, of course, experimental. To motivate such experimentation, the effectiveness of these protocols is demonstrated by combinatorial chemistry experiments where the experimental screening step is replaced by hgures of merit returned by the random-phase volume model. The random phase volume model is not fundamental to the protocols it is introduced as a simple way to test, parameterize, and validate the various searching methods,... 

Many details need to be worked out to flesh out the proposed protocols for materials discovery. For example,... 

In summary, we have demonstrated an exceedingly simple protocol for transforming a wide variety of nitriles into the corresponding IH-tetrazoles. By using zinc salts as catalysts, we showed that water can be used as the solvent despite the relative insolubility of the starting materials. This discovery should facilitate the preparation of tetrazoles in the laboratory. 

Discoveries made in the late 1970s of electrical conductivity in conjugated polymers spawned a monumental interest in the study of these materials, which are ideally suited for synthesis via cross-coupling reactions. Yamamoto was the first to realize this possibility with a regiochemicahy defined synthesis of poly(/ -phenylene) formed via the Kumada-Corriu protocol. Since then, various cross-coupling reactions have been applied in condensation polymerization reactions,with the Suzuki and Sonogashira protocols gaining the most widespread use. 

The integration of database development and integration of material properties discoveries must lead to a set of industrial standards and protocols that will provide... 

In protocols of students involved in learning new material, such as the ones being analyzed by the CASCADE project, there are many instances of students making discoveries. These discoveries might suggest discovery methods that could be developed into full-fledged machine learning techniques. 

The term upconversion describes an effect [1] related to the emission of anti-Stokes fluorescence in the visible spectral range following excitation of certain (doped) luminophores in the near infrared (NIR). It mainly occurs with rare-earth doped solids, but also with doped transition-metal systems and combinations of both [2, 3], and relies on the sequential absorption of two or more NIR photons by the dopants. Following its discovery [1] it has been extensively studied for bulk materials both theoretically and in context with uses in solid-state lasers, infrared quantum counters, lighting or displays, and physical sensors, for example [4, 5]. Substantial efforts also have been made to prepare nanoscale materials that show more efficient upconversion emission. Meanwhile, numerous protocols are available for making nanoparticles, nanorods, nanoplates, and nanotubes. These include thermal decomposition, co-precipitation, solvothermal synthesis, combustion, and sol-gel processes [6], synthesis in liquid-solid-solutions [7, 8], and ionothermal synthesis [9]. Nanocrystal materials include oxides of zirconium and titanium, the fluorides, oxides, phosphates, oxysulfates, and oxyfluoiides of the trivalent lanthanides (Ln ), and similar compounds that may additionally contain alkaline earth ions. Wang and Liu [6] have recently reviewed the theory of upconversion and the common materials and methods used. 

The discovery of a novel form of elemental carbon - the fullerenes - in the mid-1980s initiated unprecedented research activity in the field of physics, chemistry, and material science related to these carbon cages [1]. While expectations for the immediate widespread applications of fullerenes in technology have yet to be fully realized, progress in the basic understanding of carbon-rich systems, insight into the nature of the aromaticity of nonplanar systems, and the development of novel synthetic protocols are undisputed results of this research. 

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