Catalyst development combinatorial computational

In this brief review we illustrated on selected examples how combinatorial computational chemistry based on first principles quantum theory has made tremendous impact on the development of a variety of new materials including catalysts, semiconductors, ceramics, polymers, functional materials, etc. Since the advent of modem computing resources, first principles calculations were employed to clarify the properties of homogeneous catalysts, bulk solids and surfaces, molecular, cluster or periodic models of active sites. Via dynamic mutual interplay between theory and advanced applications both areas profit and develop towards industrial innovations. Thus combinatorial chemistry and modem technology are inevitably intercoimected in the new era opened by entering 21 century and new millennium. 

Different experimental approaches and tools in finding novel catalysts have already been successfully applied also, different methods of experimental design, data analysis, and data mining, partly called soft computing are being used (cp. Section 9.3 of this chapter). There is certainly a challenge for the scientific community to define the optimal approaches for the different types of tasks in combinatorial development. 

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