Distribution function future applications

With this recipe we can construct a number of different types of MCSCF wave functions. With an empty RAS2 space we obtain SDT...-CI wave functions depending how many holes we allow in RAS 1 and how many electrons we allow in RAS 3. If we add a RAS2 space and allow up to two holes in RAS 1 and max two electron sin RAS3 we obtain what has traditionally been called the second order Cl wave function. Many other choices are possible. Since we have reduced the Cl space, we can use more active orbitals distributed over the three subspaces. Recent application have used more than 30 active orbitals. The RASSCF method has so far not be extensively used because there is no obvious way to treat dynamic correlation effects unless one can use the MRCI method. However, ongoing work attempts to extend the CASPT2 method (see below) to RASPT2, which may make the RASSCF method more useful in future applications (P.-A. Malmqvist, unpublished work). 

Future applications might include progress in selection of functional nucleic acids (aptamers, ribozymes) with chemical entities not naturally present in DNA (or RNA), the preparation of even more complex nanomateiials built from nucleic acids, and certainly, progress in the development of novel approaches for site-specific labeling of nucleic acids in living cells or organisms to study the spatiotemporal distribution of specific DNA and RNA molecules. 

The application of fluorescence labels in combination with GPC can be considered a step forward in the analysis of oxidized functionalities in cellulosics. However, a large number of questions still remain to be addressed in the future. If oxidized functionalities are considered as substituents along the polymer chain of cellulose, then a thorough analysis of the substituent distribution within the cellulose chains and per anhydroglucose unit should provide many new insights. The differentiation of aldehyde and keto functions will be a next step. Also the exact position of carbonyls (keto or aldehyde) within the AGU needs to be resolved, and differences in their reactivity determined. Furthermore, it is an open question whether oxidation occurs statistically within cellulose chains or forms clusters of highly oxidized areas. 

As part of the Japanese National Project on Functionally Graded Materials (FGMs), we have been studying design methodology for the application to be used in future space programs. The purpose of this study is to control the compositional and microstructiu-al distribution in the materials so as to minimize thermal stresses imposed on the materials. This study can be understood as the tailoring of mechanical properties of materials. 

In recent years simultaneous progress in the understanding and engineering of block copolymer microstructures and the development of new templating strategies that make use of sol-gel and controlled crystalHzation processes have led to a quick advancement in the controlled preparation of nanoparticles and mesoporous structures. It has become possible to prepare nanoparticles of various shapes (sphere, fiber, sheet) and composition (metal, semiconductor, ceramic) with narrow size distribution. In addition mesoporous materials with different pore shapes (sphere, cyHndrical, slit) and narrow pore size distributions can be obtained. Future developments will focus on applications of these structures in the fields of catalysis and separation techniques. For this purpose either the cast materials themselves are already functional (e.g., Ti02) or the materials are further functionalized by surface modification. 

It is commonly recognized that a comprehensive understanding of the properties of a new material is an essential prerequisite to finding its new applications. In this respect, the study of ultrafine diamond is incomplete and its properties remain to be fully elucidated. For example, the nature of the surface functional groups and the method of their modification the nature of the agglomeration of ultrafine crystallites and effective methods of de-agglomeration to prepare mono-dispersed suspension the crystalline and surface structures of the nano-scaled diamond, etc., are appropriate subjects of research An efficient method for the determination of particle size distributions and structures of nano-sized particles in suspension is very important, and is worth developing in the near future. 

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