Outlooks

The use of molecular dynamics and Monte Carlo simulations to study electrochemical processes at the interface between two phases is only in its preliminary stages. The need to provide a molecular-level understanding of structure and dynamics at the interface to help in interpreting the new microscopic level of experimental data will increase. However, many important basic issues remain to be understood before these computational methods become routine research tools. 

A related, relatively unexplored topic is the importance of many-body forces in the simulations of interfacial systems. The development of water-polarizable models has reached some level of maturity, but one needs to explore how these models must be modified to take into account the interactions with the metal surface atoms and the polarizable nature of the metal itself 

Developments in the area of analytical statistical mechanical theories, which we did not discuss in this chapter, will have an important impact on 

In addition to the development of new methods, new applications of molecular dynamics computer simulation are also needed in order to make comparisons with experimental results. In particular, more complicated chemical reactions, beyond the relatively simple electron transfer reaction, could be studied. Examples include the study of chemical adsorption, hydrogen evolution reactions, and chemical modification of the electrode surface. All of the above directions and opportunities promise to keep this area of research very active  

This work was supported by the Petroleum Research Fund administered by the American Chemical Society (27255-ACS) and the National Science Foundation (CHE92-21580). 1 wish to thank Dr. E. Spohr, Dr. M. Philpott, Dr. K. Heinzinger, Prof. J. W. Halley, and Prof. M. Berkowitz forproviding me with unpublished material and other references. 

To be accepted by the public and the operators, the implementation of the EEC regulation should be in clear accordance with the four principal objectives of this regulation protection of the consumer, fair competition, transparency in the marketplace and encouragement of organic farming. Standards for organic production must be simple and transparent. While the call for simplicity becomes more and more popular, authorities must still be convinced that this is the best approach. Member states should learn to accept that interpretation 

Since their discovery, Rieske proteins have been the object of numerous studies aimed at gaining insight into the molecular basis of their unique properties. These studies not only have shed light on Rieske and Rieske-type clusters, but also have contributed to the understanding of iron sulfur proteins in general. 

By the application of modem spectroscopic techniques and through the recent availability of high-resolution structural information, several issues could be resolved, in particular the nature of the ligands of the Rieske cluster. Now that stmctures are available, the research will focus on new questions in order to provide a better understanding of the electronic properties of Rieske and Rieske-type clusters as well as of their function  

1 hope that this review will be regarded as a starting point for future research rather than a historical recollection. 

Davidson, E., Ohnishi, T. Atta-Asafo-Adjei, E. Daldal, F. Biochemistry 1992, 31, 3342. 

Ohnishi, T. Daldal, F. In Photosynthesis from Light to Biosphere Mathis, P., Ed. Kluwer Academic Publishers, Dordrecht, 1995 Vol. II, 749-752. 

Ionic liquids hold as much promise for inorganic and organometallic synthesis as they do for organic synthesis. Their lade of vapor pressure has already been exploited [13], as have their interesting solubility properties. The field can only be expected to accelerate from its slow beginnings. 

In the fifty or so years since the discovery of a-metalated epoxides, our understanding of their reactivity has advanced to such a level that their use in routine organic synthesis is now possible. Many research groups continue to examine their unusual reaction pathways and to develop these into synthetically useful processes. In contrast, the chemistry of a-metalated aziridines is still in its infancy and there are undoubtedly many interesting facets of their nature still to be explored and applied in organic synthesis. 

in Topics in Organometallic Chemistry, Hodgson, D. M., Ed. Springer Berlin, 2003, pp. 217-250 (g) Chemla, F. Vrancken, E. in The Chemistry of Organoli-thium Reagents Rappoport, Z., Marek, I., Eds. J. Wiley and Sons New York, 2004, pp. 1165-1242. 

19 (a) Hodgson, D. M. Galano, J.-M. Christ-lieb, M. Chem. Commun. 2002, 

29 Dechoux, L. Agami, C. Doris, E. Mios-lcowski, C. Tetrahedron 2003, 59, 9701-9706. 

100 (a) Muller, P. Nury, P. Helv. Chem. Acta 2001, 84, 662-677 (b) Muller, P. Riegert, D. Bernardinelli, G. Helv. Chem. Acta 2004, 87, 227-239. 

John D. Corbett once said There are many wonders still to be discovered [4]. This certainly holds generally for all the different areas and niches of early transition cluster chemistry and especially for the mixed-hahde systems. The results reported above so far cover a very Hmited selection of only chloride/iodide systems and basically boron as the interstitial. Because of the very sensitive dependence of the stable stracture built in the soHd-state reaction type on parameters like optimal bonding electron counts, number of cations present, size and type of cations (bonding requirements for the cations), metal/halide ratio, and type of halide, a much larger mixed-hahde cluster chemistry can be expected. Further developments, also in mixed-hahde systems, can be expected by using solution chemistry of molecular clusters, excised from solid-state precursors. 

The research reported here was supported by the Deutsche Forschungsgemein-schajt (DFG), the Fonds der Chemischen Industrie and the State of North Rhine Westphalia (Bennigsen Foerder award for M. K.). Thanks are due to all the students who did the experimental work and whose names appear in the references. Thanks are also due to Prof Dr. G. Henkel (University of Paderborn), and especially to Prof Dr. J.D. Corbett (Ames, lA, USA). 

Corbett, Modern perspectives in inorganic crystal chemistry, in E. Parthe (Ed.), NATO AS I Series C, Kluwer Academic Publishers, Dordrecht, The Netherlands, 1992, p. 27. 

von Schnering, H. Wohrle, H. Schafer, Z. Anorg. Allg. 

Ligand Combination Strategy for the Preparation of Low-dimensional Metal Cluster Materials 

Design of drugs involving the concepts and theories of drug metabolism and pharmacokinetics. 

2 Van de Waterbeemd, H., Smith, D. A., Beaumont, K., Walker, D. K. Property-based design optimization of drug absorption and pharmacokinetics. 

4 Testa, B., Kramer, S. D., Wunderli-Allenspach, H., Folkers, G. (eds.). Pharmaco-leinetic Profiling in Drug Research, VHCA, Zurich and Wiley-VCH, Weinheim, 2006. 

For a manufacturer the difficulty is to estimate future developments or trends in NMR microscopy. Based on dedicated laboratory-made hardware developed by the NMR microscopy users and on their requests for new commercial hardware and software, the following topics could become more important micro-coil applications, multiple receiver systems and multi-coil arrangements, NMR microscopy at very high magnetic fields, MAS imaging and localized 1H MAS spectroscopy and localized single-shot 2D spectroscopy. There are no clear-cut distinctions between most of the individual topics, as will be discussed in the following sections. 

Micro-coils can be used to reach higher spatial resolutions, as a result of the increase in sensitivity of very small rf coils. The possible resolution in NMR 

2 Multiple Receive Systems and Multi-coil Arrangements 

Multiple receive systems with multi-coil arrays have become widely distributed in medical MRI. The benefit is the enhancement of the signal-to-noise ratio per time or a reduction of the acquisition time. This technique is not used in NMR microscopy for objects of intermediate size in standard bore (52-mm id) and wide bore (89-mm id) magnets, which are the most widely distributed magnet types for NMR microscopy. The main reason is the restricted space in such magnets for the shim 

900 MHz (left). The trabecular structure and 512 x 256 pixels, FOV 6x3 mm, resolution the muscle tissue are clearly resolved, the 11.7 pm per pixel, slice thickness 64 pm, TR 

This chapter reviews the recent progress in in situ STM studies of model catalysts. From revealing reaction pathways to delineating active sites, in situ STM studies in UHV and on extended surfaces have demonstrated their power to solve fundamental questions in catalysis and enhance our understanding of the elementary steps of 

We gratefully acknowledge the support for this work by the Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, and the Robert A. Welch Foundation. 

21 Reichelt, R Gunther, S Rossler, M Wintterlin, J Kubias, B Jakobi, B and Schlogl, R. (2007) Phys. Chem. Chem. Phys., 9, 3590. 

Schaub, R., Thostrup, R., Lopez, N., Laegsgaard, E., Stensgaard, I., Norskov, 

94 Wynblatt, P. and Gjostein, N.A. (1975) Prog. Solid State Chem., 9, 21. 

The last step, the formation of metal, takes place if in the reducing atmosphere (MX excess) a critical cluster size is reached (e.g., by heating the solution to more than 100°C), thus forming a giant cluster whose metal core is nearly identical to the bulk material and which can disproportionate to metal and Mm species without any further significant change of its bondings. 

SCHEME 5. Hypothetical reaction scheme for the insertion reaction of MX into MX bonds leading to a cluster compound. 

We thank the Deutsche Forschungsgemeinschaft and the Fonds der Chemischen Industrie for financial support, H. J. Himmel for revision of the English text, E. Mollhausen and T. Stiffel for association concerning graphical questions, and I. Krossing, C. Klemp, A. Donchev, H. Kohnlein, G. Stofier, R. Koppe, and E. Baum for helpful discussions. 

Department of Chemistry The University of Georgia Athens, Georgia 30605 

Chivers, A Guide to Chalcogen-Nitrogen Chemistry, World Scientific Publishing Co. Ltd, Singapore, 2005. 

Chivers, Sulfur-nitrogen compounds, in Encyclopedia of Inorganic Chemistry, 2nd edn, R.B. King (ed), John Wiley, 2005, 5378-5403  

McWilliams, H. Dorn and I. Manners, New inorganic polymers containing phosphorus, in J-P. Majoral (ed.) New Aspects in Phosphorus Chemistry III Topics Curr. Chem., 2002, 229, 141-167. 

Acyclic and heterocyclic Te-S-N compounds a review of recent publications, J. Organomet. Chem., 2002, 646, 80. 

Perhaps, the most important question one can ask about fragment-based discovery is will it lead to the efficient identification of drugs Although it is currently too early to answer this directly, it is now possible to assess if there are 

Fragment-Based Approaches in Drug Discovery (eds W. Jahnke and D. A. Erlanson), Wiley-VCH, Weinham, 2006, pp. 215-248. 

The synthesis of block copolymers with blocks of ultralow cohesion energy densities on the basis of polystyrene-6-polybutadiene via two highly efficient polymer analogous reactions has been presented. 

Owing to their amphiphilicity and a balanced molecular architecture these molecules from micelles in all solvents for polystyrene as well as in solvents for the fluorinated block. The structure parameters of these micelles have to be regarded as typical for other block copolymers in the superstrong segregation limit.5 6 

These block copolymers can act as effective steric stabilizers for the dispersion polymerization in solvents with ultralow cohesion energy density. This was shown with some polymerization experiments in Freon 113 as a model solvent. The dispersion particles are effectively stabilized by our amphi-philes. However, these experiments can only model the technically relevant case of polymerization or precipitation processes in supercritical C02 and further experiments related to stabilization behavior in this sytem are certainly required. 

Further work will be related to the development of curable systems as well as to a broader examination of the phase morphologies in the solid state. In addition, the dependence ofthe technologically relevant selectivity in gas permeation on the type and size of the resulting mesomorphous phases is currently under investigation. 

ACKNOWLEDGMENTS Many thanks to H. D. Lehmann for his gas-diffusion measurements. We thank C. Burger for help during X-ray analysis, H. Kamuse-witz for contact angle measurements, and S. Forster for the synthesis ofthe PS-b-PBd block copolymers. S. Oestreich wants to thank the Fonds der Chemischen Industrie for a Kekule fellowship. Financial support by the Max-Planck Society is gratefully acknowledged. 

Sadler, P. J. Lectures in Bioinorganic Chemistry, Nicolini, M., and Sindellari, L., Eds. pp. 1-24 Cortina Int./Raven Verona/New York 1991. 

For example, reviews in Topics in Biological Inorganic Chemistry, Clarke, M. J. and Sadler, P. J., Eds. Vols. 1-2 Springer-Verlag Berlin, 1999. 

Metal Complexes in Cancer Chemotherapy, Keppler, B. K., Ed. VCH Wein-heim, 1993. 

Metal Compounds in Cancer Therapy, Fricker, S. P., Ed. Chapman Hall London, 1994. 

Platinum and Other Metal Coordination Compounds in Cancer Chemotherapy 2, Pineto, H. M. and Schornagel, J. H., Eds. Plenum New York, 1996. 

Dzumela and McGarvey have recently described plans for the preparation of an oligosaccharide library using what they describe as the sulfoxide random glycosylation method.40 They have synthesized 128 and 129 as a prelude to this exercise (Fig. 3.5). 

Thep-methoxybenzyl group can also be removed under mild, acidic conditions see Yan, L., and Kahne, D., Synlett 523-524 (1995). 

For the synthesis of a similar trisaccharide produced to generate antibodies with specificity for the 3-(l,6)-D-galactopyranosyl linkage, see Bhattacharjee, A. K., Zissis, E., and Glaudemans, C. P. J., Carbohydr. Res. 89, 249 (1981). 

Wilson, S. R., and Czarnik, A. W. (Eds.), Combinatorial Chemistry Synthesis and Application, Wiley, New York, 1997. 

Dzumela, K. M., and McGarvey, G. J., CHED-511, 217th ACS National Meeting, Anaheim, CA, March 21-25 (1999). 

MARMION, D. M. Handbook of US Colorants For Foods, Drugs, and Cosmetics, 2nd Edn. John Wiley Sons, New York, 1984. 

walford, j. Historical Development of Food Coloration. Chap 1 in Developments in Food Colors, Vol. 1, Editor J. Walford. Applied Science Publishers, London, 1980, pp. 1-26. 

A Treatise on Adulteration of Food. Ab m Small Press, 1820. 

borzellica, J. F. and halligan, j. b. Safety and Regulatory Status of food, drug, and cosmetic color additives. ACS Symposium Series 484 Food Safety Assessment, 1992, 377-90. 

This example demonstrates how cell-free protein expression can be used to rapidly optimize the reaction conditions as well as to shorten the time for spectral assignments by producing individually labeled proteins. 

However, certain limitations do exist that need to be considered. Although enzymes necessary for post-translational modifications can be added, in principle there is currently no productive system available for the preparation of glycosylated proteins, although some interesting results have already been obtained [161]. Also, the expression of functional membrane proteins in quantities necessary for structural analysis will be a challenging task for the future. 

Nonetheless, the speed and flexibility of this emerging technology could provide the key to meeting the demands of high-throughput structure determinations. 

9 Patzelt, H. Simon, B. Ferlaak, A. Kessler, B. Kuhne, R. Schmieder, P. Oester-helt, D. Oschkinat, H. Proc. Natl. Acad. 

12 Markley, J.L. Kainosho, M. In NMR of Macromolecules A Practical Approach Roberts, G. C. K., Ed. Oxford University Press Oxford, 1993 pp 101-152. 

4 Bucher, P., Kaeplus, K., Moeei, N., and Hofmann, K., A flexible motif search technique based on generalized profiles, Comput. Biol., 1996, 20, 3. 

and McClure, M. A., Hidden Markov models of biological primary sequence information, Proc. Natl. 

7 Eddy, S. R., Profile hidden Markov models, Bioinformatics, 1998, 14, 755. 

Hofmann, K., Protein classification and functional assignment. Trends 

Guide Bioinformatics, 1998, 18. Attwood, T. K., The quest to deduce protein function from sequence the role of pattern databases, Int. ]. Biochem. Cell Biol., 2000, 32, 139. Bateman, A., Bieney, E., Durbin, R., Eddy, S. R., Howe, K. L., and Sonnhammbe, E. L., The Pfam Protein Families Database, Nucleic Acids Res., 2000, 28, 263. 

Finally, we apologize to those investigators whose work could not he summarized herein. 

While this manuscript was under preparation, a considerable number of examples of sohd-phase-attached catalysts appeared in the literature which is a clear indication for the dynamic character of this field. These include catalysts based on palladium [131, 132], nickel [133] and rhodium [134] as well applications in hydrogenations including transfer hydrogenations [135, 136] and oxidations [137]. In addition various articles have appeared that are dedicated to immobilized chiral h-gands for asymmetric synthesis such as chiral binol [138], salen [139], and bisoxa-zoline [140] cinchona alkaloid derived [141] complexes. 

2 a) F.Z. Dorwald, Organic Synthesis on Solid Support, Wiley VCH, Weinheim 2000 b) N.K. Terrett, Combinatorial Chemistry, Oxford University Press 1998 c) D. Obrecht, J.M. Villalgordo, Solid-supported combinatorial and parallel synthesis of small-molecular-weight compound libraries, Pergamon, Elsevier Science Ltd, Oxford, 1998 d) S.R. Wilson, A.W CzARNiK, Combinatorial Chemistry, Synthesis, Application, Wiley, New York 1997. 

4 Reviews on polymer-supported reagents a) A. Kirschning, H. Monenschein, R. Wittenberg, Angew. Chem. 2001, 113, 670-701 Angew. Chem. Int. Ed. Engl. 

6 For scavenger techniques refer to refs. 4 and 5 and particularly to J.J. Parlow, R.V. Devraj, M.S. South, Curr. Opin. Chem. Biol 1999, 3, 320-336. 

Various isoforms of both HO and NOS can be expressed in recombinant systems. As a result, the immediate future will undoubtedly witness a wealth of mutagenesis experiments guided by the crystal structures. It also may be possible to trap in crystalline form the various intermediates of the HO reaction cycle, which will greatly facilitate a deeper understanding of the catalytic mechanism. Conformational dynamics appear to be quite important in HO, and hence, a variety of spectral probes such as NMR and fluorescence should prove especially useful in studying the role of protein dynamics in function. Overall there should be considerable optimism for understanding HO at the level of detail achieved for peroxidases and other well-studied enz5une systems. 

What we now know abont NOS strnctnre is only half the picture. The complex control of NOS activity involving Ca +/calmodulin will require 

Ignarro, L. J. Byrns, R. E. Wood, K. S. In Vasodilatation Vascular Smooth Muscle, Peptides, Autonomic Nerves, and Endothelium Anhoutte, P. M., Ed. Raven Press New York, 1988 p. 427. 

Chance, B. Powers, L. Ching, Y Poulos, T Schonbaum, G. R. Yamazaki, I. Paul, 

Rhodium-catalyzed asymmetric conjugate addition has enjoyed uninterrupted prosperity since the first report by Hayashi and Miyaura [6]. Its high enantioselectivity and wide applicability are truly remarkable. However, some problems still remain, since the carbon atoms that can be successfully introduced by this rhodium-catalyzed reaction have been limited to sp carbons and the substrates employed have been limited mostly to the electron-deficient olefins free from sterically bulky substituents at a- and / -positions. These issues will be the subject of increasing attention in the future. 

2 For recent reviews on catalytic asymmetric conjugate addition (a) Krause, N. Hoeemann-Roder, a. Synthesis 2001, 171. 

In Catalytic Asymmetric Synthesis, 2nd Ed. Ojima, I., Ed. Wiley New York, 2000 pp. 569-592. 

3 As recent examples of copper-catalyzed asymmetric conjugate addition of organo-zinc reagents (a) Mizutani, H.  

18 Ozawa, F. Kubo, A. Matsumoto, Y Hayashi, T. Organometallics 1993, 12, 4188, and references cited therein. 

Schick, A. Hirsch, H. Mauser T. Clark, Chem. EurJ. 1996, 2, 935. 

Keshavarz-K, R. Gonzalez, F. Wudl, /. Phys. Chem. Solids 1997, 58,1983. 

Before that time, experimental evidence for the existence of heterofullerenes was very rare. In 1991 Smalley and co-workers [4,5] reported on the mass spectrometric detection of borafullerenes C5q B (n = 1-6) generated by laser vaporization of graphite-boron nitride composites. Later, in the same year, the preparation of several clusters was reported [6-8]. However, none of these species has been isolated or structurally characterized. In 1994 Clemmer et al. presented evidence for heterofullerenes containing a metal as part of the framework [9]. Muhr etal. reported on the preparation of monoborafullerenes however, presumably due to the instability of these systems, no pure material could be isolated and completely characterized [10]. Real preparative heterofullerene chemistry began in 1995. The 

Synthesis of Nitrogen HeterofuUerenes from Exohedral Imino Adducts ofCgg and 70 

So far, all efforts to generate, isolate and characterize heterofuUerenes via Kratsch-mer-Huffman vaporization of graphite in the presence of hetero-element-containing compounds such as boron nitride (BN) or cyanogen (CN)2 have failed. An alternative route for the direct formation of heterofuUerenes is cluster rearrangement within exohedral fullerene derivatives such as iminofullerenes and azafuUeroids. The first hints of success by this approach were obtained from mass spectrometry investigations of the cis-l-diazabishomo[60]fullerene 3 [12], the n-butylamine adduct 4 [12] the 1,2-epiminofullerene 5 [11] and the cluster opened ketolactam 6 [2]. 

As the current trends show, the in silica modeling of membrane permeability is evolving towards a better integration of the contemporary understanding of absorption pathways in the predictive systems [112]. If the hit-to-lead in silica profiling process wants to succeed in the prediction of in viva absorption, in silica modeling needs to expand in the following three directions  

This is the realm of in silica simulations, text mining, database management, classic in silica qualitative SAR modeling and physiology modeling. 

In summary, in silica needs to embrace the complexity of the several membrane permeation processes that occur in viva, in order to provide the drug developers with a pure in silica decision making tool, which can predict in vivo endpoints for specific genomic profiles, exclusively from a compound s molecular structure. 

Organ-specific permeation of a drug is one area currently extensively investigated. While passive permeation determines the baseline of pharmacokinetics for most 

Sections 6.1-6.4 are attributed to J.B. and K.S. Section 6.5 is attributed to L.C. K.S. and J.B. thank the members of the Drug Delivery Group, Research Formulation, Sandwich, for their kind support. 

We gratefully acknowledge the support and enthusiasm of former and current group members, collaborators, and colleagues. Financial support from the Week group for the research described in this chapter has been provided by the National Science Foundation (ChE-0239385) and the Office of Naval Research (MURI Award N00014-03-1-0793). 

Armstrong G, Buggy M. Hydrogen-bonded supramolecular polymers a Uterature review. J Mater Sci 2005 40 547-559. 

Arumugam P, Xu H, Srivastava S, Rotello VM. Bricks and mortar nanoparticle self-assembly using polymers. Polym Int 2007 56 461-466. 

Barrett AGM, Bibal B, Hopkins BT, Kdebberling J, Love AC, Tedesebi L. Facile and purification free synthesis of peptides utilizing ROMP gel- and ROMP sphere-supported coupling reagents. Tetrahedron 2005 61 12033-12041. 

Bazzi HS, Bouffard J, Sleiman HF. Self-complementary ABC friblock copolymers via ringopening metathesis polymerization. Macromolecules 2003 36 7899-7902. 

Haigler, S. Johnson, M. Wainscott, D. P. Delmer, Proc. Natl. 

Avigad, in Encyclopedia of Plant Physiology, New Series, Carbohydrates, 

Roberts, R. Chollet, Arch. Biochem. Biophys. 1999, 371, 70. 

Tonouchi, T. Tsuchida, H. Mori, F. Sakai, T. Hayashi, Biosci. Biotechnol. Biochem. 1997, 61, 1500. 

Seelback, C. Wandrey, Industrial Biotransformations, Wiley-VCH, Weinheim, 2006. 

Cheetham, Applied Biocatalysts, Harwood Acad. Press, Amsterdam, 2000. 

Matsuo, N. Sawamura, Y. Hashimoto, W. Hashida, Fuji Oil ., 0035883A2, 

Mahmoudian, J. Eaddy, M. Dawson, Biotechnol. Appl. Biochem. 1999, 99, 229-233. 

Tamarez, B. Morgan, G. Wong, W. Tong, F. Bennett, R. Lovey, Org. Proc. 

2 Gennari, C. and Piarulli, U. (2003) Combinatorial libraries of chiral ligands 

3 For a review see Reetz, M.T. (2001) Kombinatorische und evolutions-gesteuerte Methoden zur Bildung enantioselektiver Katalysatoren. Angeiv. Cbem., 113, 292-310 (2001) Combinatorial and evolution-based methods in the creation of enantioselective catalysts. Angew. Chem., Int. Ed., 40. 284-310. 

5 (a) van Leeuwen, P.W.N.M., Casey. C.P. and Whiteker, G.T. (2000) Bidentate ligands, in Rhodium Catalyzed Hydroformylation (eds P.W.N.M. van Leeuwen andC. Claver), Kluwer Academic Publishers, Dordrecht, ch. 4, pp. 76-105 (b) Breit, B. and Seiche, W. (2001) Recent advances on chemo-, regio- and stereoselective hydroformylation. Synthesis, 1-36. 

6 For reviews on classical bidentate ligand library construction see Ref. [3] and Lavastre, O., Bonnette, F. and Gallard, L. (2004) Parallel and combinatorial approaches for synthesis of ligands. Curr. Opin. Chem. Biol., 8, 311-318. 

7 For an alternative combinatorial approach employing catalytic metal centers bearing two bidentate ligands see Ding, K., Du, H., Yuan, Y. and Long, J. (2004) Combinatorial chemistry approach to chiral catalyst 

High-resolution transmission electron microscopy (HRTEM) has matured markedly in the preceding decade and has emerged as a powerful technique for investigation of nanostructured metal catalysts at the atomic level, even under working conditions. The ability to image the dynamic structure and morphology of supported metal nanocluster catalysts in such detail makes HRTEM an essential complement to the arsenal of spectroscopic techniques used for characterization of 

Important ongoing developments in HRTEM that are expected to be valuable in catalysis research include the correction of spherical aberrations in electron microscope lenses and monochromatization of the electron beam for improvement of the spatial and spectral resolution. Recently, scanning-TEM (STEM) of atomically dispersed lanthanum atoms on alumina (63) has provided e.x situ aberration-corrected images, but it is noteworthy that there is no technical limitation in applying the correction devices to instruments used for making measurements of samples in reactive environments. 

A major challenge that remains is to link the structural insight provided by HRTEM to simultaneous measurements of the catalytic activity and selectivity at ambient pressures or higher. At the moment, this seems to be a daunting task, as the amount of catalyst used for TEM imaging is significantly smaller than the amount of heated material in contact with the gas within a microscope. One way to 

The authors gratefully acknowledge J. B. Wagner, T. W. Hansen, C. Lopez-Cartes, J. Sehested, S. Dahl, C. H. J. Jacobsen, A. M. Molenbroek, H. Topsoe, B. S. Clausen, J. R. Rostrup-Nielsen, F. Abild-Pedersen, and J. K. Norskov for contributions to the research included in the present article. We thank the China Technical Consultants Foundation, Taiwan, for financial support and the FEI Company for a fruitful collaboration on the development of the in situ HRTEM facility at Haldor Topsoe A/S. 

Reimer, L., Transmission Electron Microscopy. Springer, Berlin, 1993. 

The amount of DERA that has to be added for the production of (3R,5S)-6-chloro-2,4,6-trideoxyhexapyranoside (1) is significant, which can clearly be attributed to the rapid deactivation of the enzyme during reaction, arising from substrates and the reaction products. The Km value of DERA for CLAA at saturating acetaldehyde 

As mentioned in the introduction, typically one of the most time-consuming steps in the synthesis of a combinatorial library by solid-phase methods is demonstrating the feasibility and generality of the synthesis of a particular core structure on resin. Hence a strategy wherein the synthetic transformations, once developed and optimized, can subsequently be reused in different contexts to produce an array of different compound classes has considerable merit. Having initially invested a considerable amount of time in establishing the practicability of the first scaffold chemistry (the ben- 

5- benzothiazepin-4-ones 80 in purities and yields that were comparable to those reported previously for 7-carbamoyl-1,5-benzothiazepin-4-ones 2. 

In conclusion, it is clear that the S vAr approach to benzofused heterocycles can provide pharmaceutically attractive compounds for high-through-put screening. We anticipate that useful lead molecules will emerge from these studies and look forward to reporting new correlations between bioactivities and molecular structure. 

Balkenhohl, F. von dem Bussche-Huennefeld, C. Lansky, A. Zechel, C. Combinatorial Synthesis of Small Organic Molecules, Angew. Chem., Int. Ed. Engl. 1996, 35, 2288. 

Thompson, L. A, Ellman, J. A. Synthesis and Applications of Small Molecule Libraries, Chem. Rev. 1996, 555. 

At the present time much effort is being devoted to tailor-making of new nanomaterials with specific catalytic properties. In this quest for constantly decreasing the dimensions of the catalytically active components, one will unavoidably encounter materials that will be partly or completely X-ray amorphous. The present review has shown that the combined EXAFS/ XRD techniques are uniquely well suited for providing the necessary structural understanding. Thus, in view of the trend in catalyst technologies and advances in technique developments, the application of the combined techniques will no doubt play an increasing role in future catalyst characterization efforts. We now briefly discuss some likely applications and technique developments which involve the X-ray techniques discussed presently. 

Atomic structure of a small binary metal particle of a Ni-Au alloy as predicted from Monte Carlo simulations (60). 

Improved time resolution in the millisecond regime and lower noise as a result of the increased X-ray intensity of the new synchrotron radiation facilities undoubtedly will result in many more exciting developments in elucidating dynamic phenomena in catalysis. 

Zunic is gratefully acknowledged for helpful discussions during preparation of the manuscript. The authors are also grateful to HASYLAB, Deutsches Elektronen-Synchrotron, Hamburg, Germany, for making available the beam time needed to develop the time-resolved techniques. 

Gallezot, P., in Catalysis Science and Technology (J. R. Anderson and M. Boudart, eds.), Vol. 5. Springer-Verlag, Berlin, 1984. 

Great progress has been made towards understanding the air-water capillary properties of GDMs as a result of recent efforts by a number of researchers. Originally motivated by the need to provide 

Dullien, Porous Media Fluid Transport and Pore Structure (Academic Press, New York, 1992) 

Prigogine, A. Bellemans, Surface Tension and Adsorption (Wiley, New York, 1966) 

Equilibrium Capillary Surfaces (Springer, New York, 1986) 

Novel access to diverse backbones is of crucial interest for several areas of organic chemistry. For example, a novel, previously undescribed scaffold with biological activity provides a patent-free chemical space. Moreover, if this scaffold is accessible by MCR chemistry this has several advantages of resource and time saving. Often more variations around the principal scheme are possible. 

Finally the discovery of novel MCRs touches a very basic task of chemists and poses an intellectually challenging task. 

3 Beck, B. Domling, A. Hess, S. Bioorg. Med. Chem. Lett. 2000, 10, 

9 Kolb, J. Beck, B. Almstetter, M. Heck, S. Herdtweck, E. Domling, 

The worldwide spread of H5N1 avian influenza virus has raised the concern of its potential to emerge as a human-adapted virus. Three decades of intense research have yielded only two NA inhibitors, Relenza and Tamiflu , that 

Prof von Itzstein gratefully acknowledges the support of the Australian Research Council through the award of a Federation Fellowship and the National Health and Medical Research Council. 

Crosby, America s Forgotten Pandemic, Cambridge University Press, Cambridge, 1989. 

Wintermeyer and M. C. Nahata, Rimantidine A clinical perspective, Ann. Pharmaco-ther., 29 (1995) 299-310. 

Holsinger, and R. A. Lamb, Influenza virus M2 protein has ion channel activity, Cell, 69 (1992) 517-528. 

The most important purpose of this tutorial is, however, to show that it is possible to extend the traditional qualitative MO theory to arrive at a more detailed analysis of molecular interactions. Explicit calculation of physically well-defined energies enables one to obtain a more complete view of the physics 

We thank the Deutsche Forschungsgemeinschaft (DFG), the Fonds der Chemischen Industrie (FCI), and the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO) for financial support. F.M.B. gratefully acknowledges a DFG Habilitation Fellowship. 

Ziegler, Can. ]. Chem., 73, 743 (1995), and references therein. Density Functional Theory as a Practical Tool in Studies of Organometallic Energetics and Kinetics. Beating the Heavy Metal Blues with DFT. 

Ziegler, Chem. Rev., 91, 651 (1991), and references therein. Approximate Density Func- 

Bickelhaupt,/. Comput. Chem., 20,114 (1999), and references therein. Understanding 

We are grateful to Prof. Dr. Ulf B. Goebel, Universitaetklinkum Charite zu Berlin, Humboldt-Universitaet, Berlin, Germany, for providing us with mycobacteria samples. We are thankful to Dominik Kosman and Nadine Vater for technical assistance, and to Kishor Bhakta, Richard MacDonald and Sebastien Bocker for their efforts on MassARRAY software suite programming. 

Sanger F, Nicklen S, Coulson AR. DNA sequencing with chain-terminating inhibitors. Proc Natl Acad Sci USA 1977 74 5463-5467. 

Karasand M, Hillenkamp, F. Laser desorption ionization of proteins with molecular masses exceeding 10,000 Da. Anal Chem 1988 60 2299-2301. 

Kaufmann R, Chaurand P, Kirsch D, Spengler B. Post-source decay and delayed extraction in matrix-assisted laser desorption/ionization-reflectron time-of-flight mass spectrometry. Are there trade-offs . Rapid Commun Mass Spectrom 1996 10 1199-1208. 

Juhasz P, Roskey MT, Smirnov IP, Haff LA, Vestal ML, Martin SA. Applications of delayed extraction matrix-assisted laser desorption ionization time-of-flight mass spectrometry to oligonucleotide analysis. Anal Chem 1996 68 941-946. 

The development of multiscale simulation techniques that involve the atomistic modeling of various structures and processes still remains at its early stage. There are many problems to be solved associated with more accurate and detailed description of these structures and processes. These problems include the development of efficient and fast methods for quantum calculations at the atomistic level, the development of transferable interatomic potentials (especially, reactive potentials) for molecular dynamic simulations, and the development of strategies for the application of multiscale simulation methods to other important processes and materials (optical, magnetic, sensing, etc.). 

Explain the difference between constructing a cluster model for covalent and ionic crystals. 

Describe the main processes that proceed at an active surface site describe the typical potential energy curve for a surface adsorbed complex. 

Write expressions for the adsorption and desorption rate constants. 

Write and explain the equation of motion by Nose-Hoover. 

Voet J. G., Pratt, C. W. Fundamentals of Biochemistry, Wiley, New York, 1999. 

Szczubialka, K., Moczek, L., Blaszkie-wicz, S., Nowakowska, M. J. Polym. Sci., Part A Polym. Chem. 2004, 42, 3879-3886. 

Gonzales, Y. I., Nakanishi, H., Stjern-dahl, M., Kaler, E. W. J. Phys. Chem. B 

Lohmeijer, B. G. G., Schubert, U. S. Macromol. Rapid Commun. 

Merrill Jr, K. Sandhoff, Biochemistry of Lipids, Lipoproteins and Membranes, 4th edn, D. E. Vance and J. E. Vance, eds., Elsevier Science, Chapter 14, in press. 

Housiay, K. K. Stanley, Dynamics of Biological Membranes, J. Wiley and Sons, 1982, p. 97. 

Macheleidt, T. Kolter, K. Sandhoff, Sphingolipid activator deficiencies and Niemann-Pick Type C, 

Kolter, K. Sandhoff, Sphingolipidosen, D. Ganten, K. Ruckpaul, eds., Handhuch der 

Many experimental and theoretical studies have now contributed to the understanding of the classical metal-boron linkage in borylene complexes. Future work could probably envisage possible applications of those species, especially if one considers their close relationship to carbonyl or carbene complexes and their potential in stoichiometric or catalytic reactions. 

Department of Medicinal Chemistry and Natural Products, School of Pharmacy, P.O. Box 12065, Hebrew University of Jerusalem, Jerusalem 91120, Israel 

Synthesis, Structure, and Properties of Some Halogenated Diboranes. 195 

Two aspects of the boron chemistry of this class of compounds are particularly relevant First, synthesis and properties of organodiboron derivatives, and, indeed, even authentic synthetic failure in this area, are of interest in comparison with the rich organic chemistry of monoboron derivatives. Second, the chemistry of subvalent boron compounds and their 

ADVANCES IN ORGANOMETALLIC CHEMISTRY VOLUME 51 ISSN 0065-3055/DOI 10.1016/S0065-3055(03)51005-X 

Rojanaridpiched C. Cassava Cultivation, industrial processing and uses. Bangkok, Thailand Kasetsart University 1989. 

Balagopalan C, Padmaja G, Nanda SK, Moorthy SN. Cassava in Food, Feed, and Industry. Boca Raton, FL CRC Press 1988. 

Beynum G, Van MA, Roels JA. Starch Conversion Technology. New York, NY Marcel Dekker 1985. 

Grace MR. Cassava Processing. Rome, Italy Food and Agriculture Organization of the United Nations 1977. 

Mlingi NLY Bainbridge ZA, Poulter NH, Rosling H. Food Chem. 1995 53 29. 

70 Kirschning, A., Monenschein, H. and Wittenberg, R. (2001) Angewandte Chemie-Intemational Edition, 40,650-679. 

71 Kirschning, A. (2004) Immobilized catalysts, in Topics in Current Chemistry, Springer, Berlin, Heidelberg. 

72 Ley S.V., Baxendale, I.R. and Myers, R.M. (2006) Polymer-supported reagents and scavengers in synthesis, in Comprehensive Medicinal Chemistry II, Drug Discovery Technologies, vol. 3 (eds D.J. Triggle and J. B. Taylor), Elsevier, Oxford, pp. 791-836. 

75 Baxendale, I.R., Storer, R.I. and Ley S.V. (2003) Supported reagents and scavengers in multi-step organic synthesis, in Polymeric Materials in Organic Synthesis and Catalysis (ed. M.R. Buchmeiser), VCH, Berlin, pp. 53-136. 

The author is indebted to the ETH Zurich, the Swiss National Science Foundation and Novartis Pharma for generous support. 

Jencks 1969, Catalysis in Chemistry and Enzymology, McGraw Hill, New York, p. 288. 

Wahler, J.-L. Reymond, Curr. Opin. Chem. Biol. 2001, 5, 152-158. 

Hilvert, I. A. Wilson, Proc. Natl Acad. Sci. USA, in press. 

Genre-Grandpierre, C. Tellier, M.-J. Loirat, D. Blanchard, D. R. W. Hodgson, F. Hollfelder, 

Separation of the individual process steps makes this new technology highly suitable for the production of complex products with outstanding quality. The energy input remains low because both stages can be operated close to their optimum energy efficiency. 

The high structural viscosity of bimodal products means that advanced modeling methods are needed to optimize the pressure build-up zones. Calculation and evaluation of dimensionless parameters helps to keep the complexity within limits. 

For processing of monomodal products, this technology offers the potential to process much higher throughputs than are typical in current machines of the same size. 

The question of the most relevant (delocalized) conjugation pathway in porphyrins (75M18) sometimes still causes confusion. Thus, meso reactivity of porphyrins toward electrophiles is frontier orbital controlled. This (75M15) has been taken as evidence for Fleischer s model of an internally delocalized n-system, as shown in structure XVIII (84T2359). 

The properties of hydroporphyrins described here and numerous investigations of porphyrins render possible some generalizations concerning the structure of these chromophores. 

Delocalization of the chromophore is as indicated in XVII. Porphyrins and porphinoids closely resemble the 18-membered 18 7t-electron [18]an-nulenes, avoiding energetically unfavorable conjugation via pyrrolic nitrogen lone pairs. If interactions of this type are necessary for structural reasons [as in 

As a consequence of the tendency of porphinoids to form an 18 membered 18 7i-electron delocalization circle, NH-groups will be found preferentially at pyrrolic rings trying to avoid the nitrogens of hydrogenated pyrroline rings. 

Peripheral double bonds of porphyrins are cryptoolefinic, as reflected in structure (Section II, B), spectra (Section II, C), and chemical properties (Section III). From UV and NMR spectra at low temperatures, indications of differences between localized and delocalized peripheral double bounds have been deduced. A rapid isomerization at room temperature may be anticipated. 

Waals distance of 400 pm as an upper limit. A stable homocyclic compound with a selenium-selenium double bond is not known. 

One of the major differences between two-coordinated sulfur and selenium is the tendency of the latter to increase its coordination number, as can be seen from the fairly strong intermolecular interactions between selenium rings in the various crystal structures. The shortest intermolecular distance observed (335 pm in y-Se8) is 65 pm shorter than the van der Waals distance (400 pm) but still 101 pm longer than the single bond distance defined above. In the case of sulfur rings the shortest observed intermolecular contact (323 pm in Si0 (88) is 37 pm shorter than the van der Waals distance (360 pm) but 101 pm longer than the single bond in S8. 

Many of the above-mentioned compounds have been first prepared or properly characterized after 1968. It therefore can be expected that new species of similar types will be synthesized in the near future. Their investigation by modern analytical techniques will finally help to elucidate the molecular structure of more complex systems such as amorphous, glassy, and liquid elemental selenium. In this context the already better understood homocyclic sulfur compounds and, in particular, the mixed species, the heterocyclic selenium sulfides (55), can serve as models to study the structural and chemical behavior of the selenium-selenium bond. 

Gmelin Handbuch der anorganischen Chemie, Selenium, Vol. A2, p. 179. Springer-Verlag, Berlin and New York, 1980. 

Bensahel, D., and Auvert, G. (1983b). In Laser-Solid Interactions and Transient Thermal Processing of Materials (J. Narayan, W. L. Brown, and R. A. Lemons, eds.), p. 165. North-Holland, Publ., Amsterdam. 

Carlson, D. E. (1980). In Polycrystalline and Amorphous Thin Films and Devices (L. L. 

Lehureau, J. C., and LeCarvennec, F. (1981). Tech. Dig.—Conf. Laser Electro-Opt., 1981, Washington, D.C., Optical Society of America. 

Isenberg, C. (1978). The Science of Soap Films and Soap Bubbles, Wood Spring Press, Somerset, England. 

Kivits, P., de Bont, R., and Zalm, P. (1981a). Appl. Phys. 24, 273. 

A case study and forecast for the explicit production of bulk chemicals from biomass in the region of Rotterdam has recently been provided by Van Haveren et al. [46], As technologies for the conversion of, for example, ethanol, glycerol, and sugars to glycols, iso-propanol, and acetone are well known and readily available, and as the prices for feedstock are well below the selling prices for the named products, there is a clear short-term potential for these bulk chemicals (Table 2.2.2). 

Technological barriers exist for the production of, for example, acrylic acid from biomass, while currently higher prices impede the production of N-containing chemicals (acrylonitrile, acrylamide, and e-caprolactam) from proteins. These obstacles will be overcome according to van Haveren et al. in the next 10 to 20 years. 

A clear long-term development will be the production of aromatics from biomass. As the direct extraction of aromatics from lignin still needs a breakthrough in research, the detour via pyrolysis or gasification of lignin is the current alternative for the production of aromatics. 

Although these results are not transferable to all markets, the chemical industry is aware of chances to switch the value chain to feedstocks from biomass, as their prices are expected to decrease - contrary to oil prices. 

CEFIC - The European Chemical Industry Council. Cefic review 2009-2010 - sustainability and innovation driving chemistry solutions for the future. 2010. Available from http //asp. zone-secure.net/v2/index.jsp7id = 598/765/10024 lng = en (accessed 24 January 2012). 

In Fig. 23.1 the relevance of the intrinsic properties and their relations to process equations have been outlined. 

In the following Chaps. 24-27 the most important process and product properties will be discussed along the lines sketched in Chap. 3. 

Processing properties are mostly determined in specific standard tests often they are the result of model experiments. In the scientific analysis of these model experiments the dimensionless process equations can be of considerable help. 

By processing, the material receives added properties, desired as well as undesired ones. It is the combination of the intrinsic properties with the added properties which determines the product or article properties, often in a very complex and still obscure way. 

Importance of intrinsic properties with respect to processing and product (article) properties. 

Another rewarding field of applications is given by cluster simulations of the role of SOC in surface catalysis, for instance oxidation on the surface. Dissociative adsorption of O2 on metal surfaces leads to inclusion of atomic oxygen in the oxidation reaction. Ground state 0(3P) atom insertion in the C=C bond is spin forbidden, so the epoxidation of olefins on metal surfaces must find a way to overcome this prohibition. Other types of surface reactions can also illustrate the importance of SOC effects in spin catalysis [211]. 

Spin changes can easily occur in reactions of 3d metal compounds. There are 

We thank Soren Knuts, Poul Jorgensen, Trygve Helgaker, Hans J0rgen Aa. Jensen, Jeppe Olsen, Patrik Norman, Dan Jonsson and Olexandre Plachkevitch for a rewarding collaboration on linear and quadratic response theory and applications involving SOC. This work was supported by CRAY Research Inc. 

Copyright 1996 by Academic Press, Inc. All rights of reproduction in any form reserved. 

1 Semiclassical Concepts of Molecular Bodies and Functional Groups 

Glieder, R. Weis, W. Skranc, P. Poech-lauer, I. Dreveny, S. Majer, M. Wubbolts, H. Schwab, K. Gruber, Angew. Chem. Int. Ed. 2003, 42, 4815 4818. 

Griengl, A. Hickel, D.V. Johnson, C. Kratky, M. Schmidt, H. Schwab, Chem. Commun. 1997, 1933-1949. 

Inagaki, A. Hatanaka, M. Mimura, J. Hiratake, T. Nishioka, J. Oda, Bull. 

Dunkelmann, D. Kolter-Jung, A. Nitsche, A. S. Demir, P. Siegert, B. Hn-gen, M. Baumann, M. Pohl, M. Muller, 

I would like to thank G. Muller, C. A. A. van Boeckel, J. de Man, and R. Azevedo for their assistance and contributing discussions. 

Michell, Curr. Opin. Pharmacol. 2002, 2,1-7 (g) P. Cohen, Nat. Rev. Drug Disc. 

8 The residue numbering used in this section corresponds to the CDK2 numbering unless stated otherwise. 

Taylor, E. Radzio-Andezelm, Madhusudan, X. Cheng, L. T. Eyck, 

Schwartz, Anna. Sci. Meeting Amer. Coll. Rheumatol. Oct. 23-28 2003, Abstr. BR2. 

As Fig. 17.2 shows, the coverage of wavelength and transition probability data in the NIST ASD database becomes very incomplete for elements with atomic numbers Z 29. The only spectra covered for these heavy elements are those of the neutral atom and those of up to four-times charged ions. For atomic energy levels the present coverage for heavy elements is even less. But among the heavier elements are several that are of considerable interest to fusion energy research, specifically Kr, Xe, Mo, Ta and W. We have compiled data 

Ne V-Ne VIII, Mg V-Mg X, Si VI -Si XII, S VIII-S XIV (soft X-ray lines from 20 A —170A) Strong transitions of all neutral and singly ionized atoms  

On a longer time frame, i.e., within five years, we plan to update and add spectral data for H, D, He, Li, Be, B, Ne, Na, Mg, Al, Si, Ar, Ca, Kr, Sr, Xe and Ba. These compilations will include all stages of ionization for which data are available. Table 17.1 above summarizes the planned extensions and updates of the NIST ASD database. 

This work was partially supported by the Office of Fusion Energy Science of the U.S. Department of Energy. 

Corliss Atomic energy levels of the iron-period elements Potassium through Nickel, Phys. Chem. Ref. Data 14, Suppl. 2 (1985) 

there is every reason to believe that the value of structure-based approaches will continue to grow and become even more embraced by the pharmaceutical, agricultural, and related industries than it now is. The development of improved scoring functions is certainly vital for their success. 

The major challenges to be overcome in the further development of scoring functions include 

Unfavorable interactions and unlikely docking solutions are not penalized strongly enough. General and robust methods that account for undesired features of complex structures in the derivation of scoring functions are still lacking. 

Three-Dimensional Structures of Protein Target Molecules in Structure-Based Drug Design. 

Smythe, H. F. White, S. W. Oliver, P. M. Colmant, J. N. Varghese, D. M. Ryan, J. M. Woods, R. C. Bethell, V. J. Hotham, J. M. Cameron, and C. R. Penn, Nature (London), 363, 418 (1993). Rational Design of Potent Sialidase-Based Inhibitors of Influenza Virus Replication. 

B Differential peptide display of control and Cpe mice. Peptide maps of both groups were combined and qualitative and quantitative differences displayed as follows peptides not differing in abundance in the two groups appear in black, whereas peptides 

C Insulin is released from its precursor by sequential proteolytic processing steps. 

Based on a current model, the processing of proinsulin is initiated by prohormone convertase 1 /3 (PCI /3) cleavage at the B-chain to C-peptide junction followed by PC2 cleavage at the C-peptide to A-chain junction. PCI/3 and PC2 cleave prohormones C-termi-nally to basic amino acid residues, that are further trimmed off by Cpe to eventually release mature insulin into the circulation. 

We wish to thank our former colleagues at the Institut fiir Peptidforschung (now IPF Pharmaceuticals), Prof. Dr. Dr. Wolf-Georg Forssmann for his pioneering work in comprehensive peptide analysis from blood and Dr. Manfred Raida (present address Cellzome AG) for his invaluable work in analytical peptide chemistry. This work was supported in part by grants from the German Ministry for Education and Research, BMBF (FKZ 0312815), and the Lower Saxony Ministry for Economy and Technology (203.19-32329-5-354). 

BioVisioN, Peptidomics, Differential Peptide Display and Spectromania are trademarks of BioVisioN AG, Hannover, Germany. 

Two types of bioreactors are commonly used in industry for performing enzyme-catalyzed transformations the stirred tank reactor and the packed or fluidized bed reactor [28]. Substitution of these weU-established reactors by a system based on microfluidic technology wiU happen only if there are clear and compelling advantages in so doing. It is therefore necessary to consider, in a rigorous and 

STI CMP has become an indispensable process in state-of-the-art semiconductor technology, accounting for 8-9% of the 2 billion CMP applications market. It will continue to provide the needed trench isolation scalability for future technology generations. The achieved level of planarity improves continuously, but the planarity requirements also become more and more stringent. The future development of the process will be driven first of all by meeting those planarity requirements and also by the manufacturers desire to decrease the cost of ownership of the process. 

Advanced consumables are needed for avoiding complicated and costly optimization techniques and replacing them by direct CMP. Reduction in consumable consumption is also desired, as slurry and polishing pad costs alone account for more than 50% of COO. Better control and automation techniques are required for the improved stability of the polishing process, most important of which are more accurate and reliable end-point detection systems. Further improvements in throughput and post-CMP cleaning procedures as well as defect density reduction are also desired. 

The introduction of silicon-on-insulator (SOI) technologies in manufacturing as a way of decreasing parasitic leakages and capacitances in MOS devices will alleviate the planarization process because of the reduced trench depth and consecutively reduced initial step height. 

Emerging front-end CMP applications can gain from the experience of STI CMP. The replacement metal gate process, for example, comprises two CMP damascene steps (one oxide and metal) with comparable geometry dimensions. The know-how in terms of consumables, tools, process parameters, and 

Suggest a formula hnking a certain technology node to the maximum allowable post-CMP nonplanarity for this node. 

At the end of this chapter, it should be noted that the research into N-based rare earth complexes is still in its infancy. Much effort is necessary towards the design and synthesis of novel rare earth complexes with novel N-based ligands for practical applications. 

8-diazobicyclo[5.4.0]undec-7-ene DMF N,N-dimethylformamide dpm 2,2,6,6-tetramethylheptane-3,5,-dionato H2salen Bis-salicylaldehyde o-phenylenediamine OFF 

The authors thank the National Natural Science Foundation of China and Education Ministry of China for financial support. 

Bernardinelli, G, Biinzli, J.C.G., Deschenaux, R., and Guillon, D. (1998) Bent tridentate receptors in calamitic mesophases with predetermined photophysical properties new luminescent lanthanide-containing materials. Journal of the American Chemical Society, 120, 12274. 

Piguet, C., Williams, A.F., Bemardine, C., and Biinzli, J.C.G. (1993) Structural and photophysical properties of lanthanide complexes with planar aromatic tridentate nitrogen ligands as luminescent building blocks for triple-helical structures. Inorganic Chemistry, 32, 4139. 

The development of new and improved NMR techniques is continual and fast-paced, with the range of systems that are suitable for study and the information that can be elucidated from them increasing aU the time. Recent years have seen a shift away from one-dimensional NMR techniques towards two-dimensional techniques, such as MQMAS, which are often capable of providing higher resolution. In particular, the recent development of the SATRAS technique opens up new possibilities. In addition to the applications outlined above, Antonijevic and coworkers [28] have reported on the use of SATRAS to study host-guest interactions and guest dynamics in framework solids. Nuclei that could be studied by this method include 0, Na, Al and Ga. 

NMR is a valuable tool for acquiring important information that provides real insights into catalyst structure and catalytic behavior. In the coming years, however, improvements in hardware are likely to result in NMR becoming even more significant as experiments reveal ever more information and developments within other fields become adopted for the study of catalysts. 

The ATHENA project, supported by EPSRC of the UK and Johnson Matthey pic. is gratefully acknowledged for funding aspects of the research reported herein. 

Kozlowska, A., Tokarz-Sobieraj, R. and Witko, M. (2007) Journal of Molecular Catalysis A Chemical, 277, 27. 

In order to quantify the loss of fixed nitrogen via denitrification and anammox we definitely need more N2 concentration measurements and more formation rate measurements in suboxic zones such as found in the Arabian Sea and the eastern tropical Pacific Ocean. 

More simultaneous measurements of NH3 in the ocean and in the atmosphere are needed to reduce the considerable uncertainties of the ocean/atmosphere flux estimates. The ongoing acidification of the ocean will shift the NH3/NH4 equilibrium to NH. On the one hand this might have implication for the atmospheric distribution of NH3, since the uptake capacity of the ocean will be increased with unknown consequences for chemistry of the atmosphere (e.g. the aerosol formation) over the ocean. On the other hand this might have severe implications for the nitrification rates in seawater because they are influenced by the pH. When the pH drops from 8 to 7, nitrification rates can be reduced by 50% (Huesemann et al., 2002). (One explanation for this is that the ammonia monooxygenase enzyme uses rather NH3 than NH4 as substrate.) Most recently it was suggested that atmospheric NH3 serves as a foraging cue for seabirds such as the blue petrel (Nevitt ei a/., 2006) is an excretion product of 

I am very grateful to Tom Bell (School of Environmental Sciences, University of East Anglia, Norwich, UK) to draw my attention to some critical points in the calculations of [NHJ and as discussed in detail in Bell et al., (2007) and 

Johnson et al., (2007), (2008). These publications have been pubHshed after the 

As shown in BeU et al. (2007), the calculation proposed by Khoo et al. (1977) to correct for salinity and temperature effects is incorrect. Alternative corrections for pKa (= —logic Aa) are given in BeU et al. (2007) and Johansson and Wedborg (1980), respectively  

There are a number of approaches to the development of optical MIP-based sensors and these can be classified according to the nature of the analyte  

Chromogenic analytes, either inherently chromogenic or labelled. 

Of the many examples of the use of MIPs in optically based analytical techniques, by far the majority rely upon fluorescence measurements to achieve optimal sensitivity. Thus, it seems that fluorimetric techniques will continue to receive much interest. 

The resounding success of Haupt s fluoroimmunoassay procedure (Section 20.2.5.10.) ensures that such extraordinarily simple yet selective techniques will receive a great deal of attention in the near future. The lengthy incubation times required to reach equilibrium may simply be shortened to more convenient exposure times. 

Nonetheless, batch binding procedures require both exposure and analysis steps, whereas these are combined in our LC-based method. Although this was not entirely successful in the latter example given above (Section 20.2.6.2.), we look forward to the widespread adoption of this technique. The in situ imprinting technique simplifies the procedure to an enormous extent. 

A very unusual example of PPj synthesis in a soluble system with clear implications also for membrane bioenergetics has recently been published. By changing the water activity and ionic environment around soluble yeast pyrophosphatase, the equilibrium of the enzyme-catalyzed reaction could be pushed towards the direction of PP synthesis instead of the usual hydrolysis [100]. 

Our new ability to obtain a highly purified preparation of a bacterial coupling factor PPase, in combination with our recently obtained capacity to clone any part of the R. rubrum genome, may open the road to a detailed study of the molecular properties of the enzyme. The techniques now available for directed mutations of bacterial genomes may give us possibilities to alter the dynamic properties of the enzyme in ways that should provide added insight into the mechanism of formation and utilization of inorganic pyrophosphate. 

1 Baltscheffsky, M. (1964) In Abstracts of the First Meeting of the Federation of the European Biochemical Society, p. 67, London. 

(1942) In Symposium on Respiratory Enzymes. Madison, Wisconsin. 

Taggart, J.V., Covo, G.A. and Green, P.E. (1949) J. Biol. Chem. 177, 655-678. Baltscheffsky, M. (1968) In Regulatory Functions of Biological Membranes (Jamefelt, J., ed.) Biochim. Biophys. Acta Library 11, 277-286. 

This review has shown the power of AIMD to describe biochemical problems. Complex enzymatic processes (such as catalytic reactions and binding of drugs) can be followed directly at the molecular level and many valuable insights can be gained from such in situ studies. 

AIMD and Hybrid/AIMD simulations certainly constitute a promising novel tool for an ab initio modeling of biological processes. However, due to the great complexity of the systems, technical and fundamental reasons still limit the domain of applications. 

The system size problem necessitates mixed QM/MM approaches which in the future might be accompanied by linear scaling approaches. However, the most severe of the remaining limitations is the time scale of a few tens of picoseconds during which the system can be sampled. Therefore, the combination of AIMD and Hybrid/AIMD simulations with enhanced sampling techniques [163] can be expected to multiply the power of this approach. 

The fast ongoing progress in the development of new algorithms and computer archi- 

It is a pleasure to thank all the people who have contributed to this review, in particular Frank Alber, Karel Dodo, Stefano Piana, Lorenzo De Santis and Marialore Sulpizi. We also acknowledge fruitful collaborations with Wanda Andreoni and Gerd Folkers. We are indebted to Brio Tosatti and Michael Klein for many useful discussions. Finally, we would like to thank Michele Parrinello for his continuous support. 

This section dealt with the novel functionality of a photoresponsive monolayer to carry out the displacement of liquids simply by photoirradiation as a result of the photocontrol of surface energy. Self-assembled monolayers of CRA-CM are designed and fabricated to ensure sufficient /Z photoisomerizability even in densely packed monomolecular layers, which are quite stable toward solvent treatments. The following critical condition should be met in order to realize the surface-mediated photomanipulation of liquid motion 0 ec adv In this context, contact-angle hysteresis plays an essential role in this kind of dynamic behavior of liquid displacement. 

The discovery of Mo-independent nitrogenases is so recent that their contribution to the global cycling of N is unknown. There is good evidence that they are widely distributed in organisms other than in Azotobacter. Recently a nifHDK deletion strain of the photosynthetic bacteria Rhodobacter capsulatus was shown to grow on N2 in medium deficient in Mo and V. Nitrogenase with properties similar to the third 

Walmsley, J., Woodley, P., Bali, A., Dean, D. R., and Kennedy, C., in Nitrogen Fixation Achievements and Objectives. Chapman and Hall, London (in press). 

in Nitrogen Fixation Achievements and Objectives Chapman Hall, London (in press). 

in Biological Nitrogen Fixation (R. H. Burris, H. J. Evans, and G. Stacey, eds.). Chapman Hall, New York (in press). 

A survey of the nanoindentation literature suggests that technical advances are likely to emphasize the following points as formulated by Pollock (1992)  

In the longer term, picoindentation instruments are likely to be widely used to extend the technique to a still smaller scale, with the help of techniques developed for atomic force microscopy. Already, plastic deformation at depths of a few atomic layers, as well as the effect of surface forces, have been quantified by means of depth-load measurements, using a point force microscope, i.e. an AFM operated in static (non-scanning) mode (Burnham Colton, 1989). 

Baltd Calleja, F.J., Martlnez-Salazar, J., Cackovic, H. Loboda-Cackovic, J. (1981) / Mater. Sci. 16, 739. 

Balta Calleja, F.J., Peterlin, A. Crist, B. (1972) J. Polym. Sci. A210, 1749. 

We are grateful to Dr. T. Yatabe, Dr. C. Kabuto, H. Yamazaki, and S. Doi for collaborations. We are particularly grateful to Professors Shigeru Nagase and Robert West for helpful discussions and useful advice. This work was financially supported by the Ministry of 

Education, Science and Culture of Japan (Specially Promoted Research No. 02I02(X)4). We also thank the ASAl Germanium Research Institute for the gift of tetrachlorogermane. 

Sekiguchi, A. Yatabe, T. Naito, H. Kabuto, C. Sakurai. H. Chem. Lett. 1992, 1697. 

Kyushin, S. Kawabata, M. Yagihashi, Y. Matsumoto, H. Goto, M. Chem. Lett. 1994, 997. 

The increasing use of biocatalysis in research and industrial production, especially in the developing field of chirotechnology, is foreseeable. Advances in the following areas seem most promising. 

There is a strong need for new biocatalytic methods producing enantiomerically pure compounds which are the basis for synthesis and production of biologically active compounds for agrochemicals and pharmaceuticals. 

Fritz Vogtle, Ralf Hoss, Mirko Handel 

It has been known for decades that metal ions can affect the course of organic reactions [lb], A possible role of minerals in the molecular evolution process was critically reviewed by Lahav [2]. The hypothetical involution of minerals in this process encompasses a variety of reactions, from mere adsorption to template-directed synthesis (e. g., of amino acids and sugarlike molecules), stereoselective adsorption of organic molecules, and catalytic condensation of peptides. 

All these processes may develop into useful methods for future encapsulation of flavourings. Flavour technology remains an exciting business. 

Uhlemann J., Schleifenbaum B., Encapsulated Flavors for Intelligent Products, H R Contact, 79, 

Getler J., Spray Drying of Bioproducts in Granulation Technology for Bioproducts, Boca Raton, CRC Press 1990 

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4 Kardos, O. and Foulke, D.G. (1962) Applications of Mass Transfer Theory on Small-Scale Profiles, in Advances in Electrochemistry and Electrochemical Engineering vol. 2, (ed. C.W. Tobias), John Wiley Sons, New York, p. 145. 

5 Raub, E. and Muller, K. (1967) Fundamentals of Metal Deposition, Elsevier, New York. 

14 Melnick, B.M., Cale, T.S., Zaima, S. and Ohta, T. (eds) (2003) Advanced Metallization Conference 2002, Materials Research Society, Warrendale, PA. 

17 Despic, A.R. and Popov, K.I. (1972) Transport Controlled Deposition and Dissolution of Metals, in Modem Aspects of Electrochemistry, vol. 7 (eds B.E. Conway and J.O M. Bockris), Plenum Press, 

Property-based design optimisation of drug absorption and pharmacokinetics. 

3 Smith, D.A., van de Waterbeemd, H. and Walker, D.K. (2006) Pharmacokinetics and Metabolism in Drug Design, 2nd edn, Wiley-VCH Verlag GmbH, Weinheim. 

Profiling in Drug Research, Wiley-VCH Verlag GmbH, Weinheim. 

5 Testa, B. and van de Waterbeemd, H. (eds) (2007) ADME/Tox Approaches, Vol. 5, in Comprehensive Medicinal Chemistry, 2nd edn (series eds J.BTaylorand D.J. Triggle), Elsevier, Oxford. 

AAS with flames and furnaces is now a mature analytical approach for elemental determinations. However, its development has not yet come to an end. This applies to primary sources, where tunable diode lasers open new possibilities and even eliminates the requirement of using expensive spectrometers. It also applies to atom reservoirs, where new approaches such as further improved isothermal atomizers for ETAAS or the furnace in flame technique (see e.g. Ref. [326]) have now been introduced, but also to spectrometers where CCD based equipment eventually with smaller dimensions will bring innovation. Furthermore, it is dear that on-line coupling both for trace element-matrix separations and speciation will enable many analytical challenges to be more effectively tackeld. 

The most important manufacturers of atomic absorption spectrometry equipment worldwide now are  

Marine biogeochemical cycles and food webs respond to the addition of micronutrients, for example, Fe to the marine environment from atmospheric and riverine inputs. 

Therefore, Fe plays an important role in the Baltic Sea. Fe belongs to the redox-sensitive elements as shown in Fig. 13.6, which means that under anoxic conditions insoluble Fe(lll) species are reduced to Fe(ll) species. Together with phosphorus, the Fe(ll) species build up a soluble compound, which is kinetically convenient. This is the reason for the increasing Fediss concentrations in the Baltic below the redoxcline. In the deeper anoxic layers, dissolved Fe (Pohl et al., 2004) and phosphate (Nausch et al., 2003, 2004) concentrations usually decrease because of the formation of the thermodynamically more stable compound Fe(ll) sulfide, which equilibrates the soluble species. 

The diffusive flux of Fediss across the redox interface has been calculated n.Tpmol/m day (Pohl and Hennings, 2005). How far this dissolved Fe(ll) from deepwater sources crosses the stable halocline and reaches the euphotic zone and contributes to the fertilization of cyanobacteria is unknown. 

In the past decade, it had been assumed that Fe- limiting conditions compared to the HNLC (high nutrient-low chlorophyll) regions did not occur in the Baltic. However, until now it is unknown whether the dissolved Fe concentrations are also bioavailable (Boyanapalli et al., 2007). It should be mentioned here that dissolved Fe is not equal to bioavailable Fe.  

How far the transport of reduced (bioavailable ) Fe(ll) by diffusion and/or upwelling of Fe(ll) to the surface water is linked or contributes to the fertilization of nitrogen-fixing cyanobacteria blooms in Baltic surface waters during summer remains an open question. 

Olefin Metathesis and Metathesis Polymerization, Academic Press, San Diego 1997. 

Penczek, P. Kubisa, R. Szymanski, Makromol. Chem, Rapid. Commun. 1991, 32, 77-80. 

Bastelberger, H. Hockee, Macromol. Chem. Rapid Commun. 1981, 

Osborn, V. Amir-Ebrahi-Mi, K.J. Ivin, J.J. Rooney, J. Chem. Soc., Chem. Commun. 1988, 164-166. 

Basset, M. Leconte, F. Lefebvre, J.G. Hamilton, J.J. Rooney, Macromol. Chem. Phys. 1997, 198, 3499-3506. 

As the quotation at our chapter head shows, at the 1912 lUPAC conference in Washington almost one hundred years ago the famous Italian photochemist Professor Giacomo Ciamician predicted that mankind will unravel the secrets of photosynthesis and apply the principles used by plants to harvest solar energy in glass buildings. His visionary thoughts appear now close to becoming a reahty. 

We gratefully acknowledge the insights and support from the many co-workers with whom we have had the pleasure of working on these devices, and particularly thank Dr Brian O Regan for his help in preparing this manuscript. 

Anderson N. A. and Lian T. Q. (2005), Ultrafast electron transfer at the molecule-semiconductor nanoparticle interface , Annu. Rev. Phys. Chem. 56, 491-519. 

Anderson S., Constable E. C., Dare-Edwards M. P., Goodenough J. B., Hamnett A. and Seddon K. R. (1979), Chemical modification of a titanium(lV) oxide electrode to give stable dye sensitization without a supersensitizer , Nature 280, 571-573. 

Bach U., Lupo D., Comte P., Moser J. E., Weissortel F. and Salbeck J. (1998), Solid-state dye-sensitized mesoporous TiOi solar cells with high photon-to-electron conversion efficiencies , Nature 395, 583-585. 

1 Juliano, R.L. and Ling, V. (1976) A surface glycoprotein modulating drug permeability in Chine se hamster ovary cell mutants. Biochimica et Biophysica Acta, 455, 152-162. 

2 Gottesman, M.M. and Pas tan, I. (1993) Biochemistry of multidrug resistance mediated by multidrug transporter. Annual Review of Biochemistry, 62,385—427. 

3 Tsuruo, T, lida, H.. Tsukagoshi, S., and Sakurai, Y. (1981) Overcoming of vincristine resistance in P388 leukemia in vivo and in vitro through enhanced cytotoxicity on vincristine and vinblastine by verapamil. Cancer Research, 41, 1967-1972. 

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The last decade has shown that purely chemical strategies like combinatorial chemistry cannot solve the problem of identifying new lead structures possessing high biological activity and selectivity, and at the same time exhibiting low toxicity. 

Patel (Ed.), Stereoselective Biocatalysis, Marcel Dekker, New York, Basel, 

Blaser, E. Schmidt (Eds.), Asymmetric Catalysis on Industrial Scale, Wiley-VCH,Weinheim, 2004. 

Synthesis of Chiral Drug Intermediates, in R. N. Patel (Ed.), Stereoselective Biocatalysis, Marcel Dekker, New York, Basel, 2000, pp. 87-130. 

Langenbeck, H. Wrede,W. Schlocker-mann, Hoppe-Seylefs Z. Physiol. Chem. 1934, 227, 298-279. 

The flexibility of the substrate, the ease, and the low costs of fabrication of this DFB-polymer laser offer a very promising way to novel surface-emitting laser devices which take full advantage of the properties of conjugated polymers. 

The author would like to thank Martin Stahl for his significant contributions to the manuscript. 

Kubinyi, in Pharmacokinetic optimization in drug research, B. Testa, H. van de Waterbeemd, G. Folkers, R. Guy (Eds.), Wiley-VCH, Weinheim, 2001, pp. 513. 

Hansson, j. Marelius and J. Aquist, J. Comput.-Aided Mol. Design, 1998, 72, 

Williams and B. Bardsley, Persp. Drug Disc, and Design, 1999, 77, 43. 

A survey of the recent literature suggests that almost all reaction types may, in principle, be adapted to the solid phase. Many support-bound C-electrophiles, C-nucleophiles, as well as reactive uncharged 7i-systems have been applied to numerous syntheses, many of which are discussed throughout this book. 

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The diversity requirement of chiral amines in the synthesis of natural products and chiral drugs is everlasting and the most studies about the catalytic asymmetric hydrogenation of enamines have dealt with simple substrates to date. Hence, it is necessary to explore highly efficient enantioselective protocol to provide more complex and also industrially useful chiral amines. We are confident that the easily accessible and changeable monodentate phosphorus hgands will find a wide appli cation in this field. 

Tire polymerized or linked monodentate phosphoramidites are no longer monodentate phosphorus hgands, but why were they also discussed in this chapter as monodentate phosphorus hgands in the asymmetric hydrogenation of enamines  

Why is the asymmetric hydrogenation of N.N dialkyl enamines more difficult than the asymmetric hydrogenation of N acetyl enamides  

In the Rh catalyzed asymmetric hydrogenation of enamides, why can the mixed two different chiral monodentate phosphorus hgands improve the enantioselectivity of reaction in some cases  

Expert systems have now been in nse for more than 40 years and have spread into nearly all imaginable areas of application. Evolving from the research area of artih-cial intelligence (Al), they can be fonnd today in commercial applications throughout the entire scientihc and technical areas. We have seen that this technology is not just stand-alone software but is supported by many technologies from mathematics, cheminformatics, bioinformatics, Al, and related areas. 

In particnlar, cheminformatics has gained increasing awareness in a wide scientific commnnity in recent decades. One of the fnndamental research tasks in this area is the development and investigation of molecnlar descriptors, which represent a molecule and its properties as a mathematical vector. These vectors can be processed and analyzed with mathematical methods, allowing extensive amounts of molecular information to be processed in compnter software. 

Although it is tme that after twenty-five years of development ceria-containing OSC materials have progressed to a mature state, further advances are needed in a number of areas, and we end this review with a brief listing of some possible areas for additional research and development  

For the conventional automotive TWC, continued improvements will be needed in thermal durability of OSC materials, especially given that upcoming regulations, such as those for Partial Zero Emission Vehicles in California, allow for no increase of emissions above the extremely low mandated levels over 150,000 miles of vehicle life. Such requirements can only be met if there is almost no deterioration in emission performance over the useful life of the vehicle. Hence, extremely durable oxygen storage materials - even better than those on vehicles today - will be needed. Similarly, the impact of chemical deactivation, particularly phosphorus poisoning, will need to be minimized. More understanding is needed of 

Korcek S., Johnson M. D., and Jensen R. K., T World Tribology Congress, Vienna, Austria, September 3-7,2001 (to be published in conference proceedings). 

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Smedler G., Eriksson S., Lindblad M., Bernier H., Lundgren S., and Jobson E., SAE Paper 930944 (1993). 

Pentacene has all the qualities needed for an OTFT. The main challenge is the eontrol of the contact and dielectric interfaces to suppress the voltage drifts and hysteresis effects associated with trap states. Also the dependency of the injection efficiencies on contact preparation suggest that even if pentacene deposition technology can be applied under rather rough conditions, ultra high vacuum and clean environments may still be useful on the way of learning how to produce reliable devices. 

L = 20 pm [channel length], 1F= 1005 pm [channel width, i.e. circumference]). The photo response measurement covers a small fraction of the whole device. 

Casalis, and R. Ruiz. Fruitful discussions with the participants of SPPl 112, and with N. Koch and U. Beierlein is acknowledged. 

Beemink, T. Strunskus, G. Witte, and Ch. Woll, Appl. Phys. Lett. 85, 

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AT Hubbard, FC Anson. In AJ Bard, ed. Electroanalytical Chemistry. Vol. 4. New York Marcel Dekker, 1970, p 129. 

(a) Y Shao, MV Mirkin. J Electroanal Chem 439 137, 1997. (b) Y Shao, MV Mirkin. Anal Chem 70 3155, 1998. (c) NJ Evans, M Gonsalves, NJ Gray, AL Barker, JV Macpherson, PR Unwin. Electrochem Comm 2 201-206, 2000. 

(a) M Fleischmann, S Pons, DR Rolison PP Schmidt, eds. Ultramicroelectrodes. Morganton Datatech Systems Inc., 1987. (b) MI Montenegro, MA Querios, JL Daschbach, eds. Microelectrodes Theory and Application. Dor-trecht, Netherlands Kluwer Academic Publishers, 1991. (c) RM Wightman, DO Wipf. In AJ Bard, ed. Electroanalytical Chemistry. Vol. 15. New York Marcel Dekker, 1988, p 267. 

AJ Bard, LR Faulkner. Electrochemical Methods, Fundamentals and Applications. New York Wiley, 1980. 

KB Oldham, CG Zoski. J Electroanal Chem Interfacial Electrochem 256 11, 1988. 

Beyond the established role of nuclear hormone receptors in the control of endocrine, metabolic and inflammatory processes, an increasing amount of data indicates a significant role of nuclear hormone receptors for the pathophysiology of a variety 

2 Gordon, R.D., Klemm, S.A., Tunny, T.J. and Stowasser, M. (1994) Genetics of primary aldosteronism. Clinical and Experimental Pharmacology Physiology, 21, 915-918. 

Emmanuel, S.C. and Young, W.F. Jr. (2000) Prevalence of primary aldosteronism among Asian hypertensive patients 

Van Arman, C.G. (1957) Action of new steroids in blocking effects of aldosterone and desoxycorticosterone on salt. Science, 126, 1015-1016. 

6 Liddle, G.W. (1957) Sodium diuresis induced by steroidal antagonists of aldosterone. Science, 126, 1016-1018. 

Recent scientific literature demonstrates a growing interest in new methods of nanoparticle synthesis, driven primarily by an ever-increasing awareness of the unique properties and technological importance of nanostructured materials. The fabrication of nanoparticles within reverse microemulsions [40, 146] has been shown to be a convenient route to monodisperse particles of controllable size. A recognised goal of these synthetic approaches is to achieve control over the composition, size, surface species, solubility, stability, isolability and other functional properties of the nanostructures. The combination of reverse microemulsion and microwave heating has the added advantage that the oil phase in the reverse microemulsion system is transparent to microwave so that the aqueous domains are heated directly, selectively and rapidly. 

Magnetic nanoparticles are of interest for a wide variety of applications for technology, as magnetic seals, for printing, for recording [98] and for biology, as magnetic resonance 

Anisotropic nanoparticles are of considerable current interest, due to various shape-dependant properties [90, 91]. Although synthetic methods for nanorods are well 

Carter, N. C. Handy, in Theory and Applications of Computational Chemistry The First 40 Years, C. Dykstra, 

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The understanding of aqueous chemistry should favor the discovery of new selective transformations with benign environmental impacts. 

Deuerling, E., Schulze-Specking, A., Tomoyasu, T., Mogk, A., and Bukau, B. (1999). Nature 400, 693-696. 

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In the recent years, at least two developments have made major contributions to the field of enzyme bioinformatics. One of them, the advent of whole genome sequencing, is widely recognized for its impact on virtually every field of biochemistry and molecular biology. By contrast, the development of sensitive sequence comparison 

Another area of intensive research in the field of applied genomics is the gene expression analysis by DNA microarrays and similar methods. As of now, most applications of these techniques are either based on their scientific merits or on medial/pharmaceutical/toxicological applications. It is probably only a matter of time until these methods find their way into research on biocatalysis. Possible applications include the analysis of coordinated regulation of enzymes not linked in operons, or the identification of new enzymes on the basis of their expression pattern.  

Gibrat, T. Madej, S. H. Bryant, Curr. Opin. Struct. Biol., 1996, 6, 377-385. 

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No further radical design improvements of VRLA batteries for automotive applications are foreseen at present (but, see Chapter 17). Any improvements which were achieved with flooded lead-acid systems in the past will be adapted to the 

VRLA battery, which indicates that further progress towards the required quality in material, processing, and cost is likely to proceed through a sequence of small steps. 

The energy throughput, i.e., cycling of the batteries, will certainly gain in importance. The dissolution-precipitation reaction of the lead-acid system, however, remains a significant limitation to both its cycle-life and its recharge performance, especially at low temperatures. In particular, it is noted that  

Nickel-metal-hydride batteries of both prismatic and cylindrical cell designs are now available for automotive use. In 2003, the fleet of hybrid vehicles with Ni-MH batteries is more than 100,000 world-wide, most of these are in Japan. This can be considered as a significant and reliable fleet test that demonstrates the maturity of this battery system for automotive use [70]. 

While these hybrid vehicles are operating at voltages of 100-300 V, Ni-MH batteries may also be considered for 42-V PowerNets due to their excellent cycling performance, which is currently more than ten times better than that of the most advanced lead-acid systems. To avoid packaging problems and to facilitate integration into the vehicle, Ni-MH battery prototypes for the 42-V PowerNet have been produced with the standard outer dimensions [39]. 

Koradi, R., Billeter, M., and Giintert, R. (2000). Computational Physics Communications 124, 139-147. 

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Billeter, M., Hornemann, S., Glockshuber R., and Wiithrich K. 

Serban, H., Torchia, M., Cohen, R.E., and Prusiner, 

Kinases are also under investigation for indications other than oncology. Will resistance emerge Much of the evolutionary pressure to develop resistance arises from the inhibition of key, life-sustaining processes by kinases inhibited for oncology indications. With other uses, the kinase inhibitor will be used to attenuate an over-expressing or over-active kinase, while leaving normal kinase function uninhibited. This may reduce the evolutionary pressure to develop resistant strains substantially. 

Branford, Z. Rudzki, S. Walsh, I. Parkinson, A. Grigg, J. Szer, K. Taylor, R. Herrmann, J. F. Seymour, C. Arthur, D. Joske, K. Lynch and T. Hughes, Blood, 2003, 102, 276-283. 

Hirota, K. Isozaki, Y. Moriyama, K. Hashimoto, T. Nishida, S. Ishiguro, K. Kawano, M. Hanada, A. Kurata, T. Muhammad, Y. Matsuzawa, Y. Kanakura, Y. Shinomura and Y. Kitamura, Science, 279, 577-580. 

Joensuu, P. J. Roberts, M. Sarloma-Rikala, L. C. Andersson, P. Tervahartiala, D. Tuveson, S. L. Silberman, R. Capdeville, 

Quintas-Cardama, H. Kantarijian and J. Cortes, Nat. Rev. Drug Discovery, 2007, 6, 834-848. 

Results obtained so far show that the levels of conversion and selectivity of the rearrangement of aniline to a-picoline and of toluidine to lutidine or collidine are limited only the rearrangement of m-toluidine shows promise for further studies. Results from rearrangements of m-phenylenediamine and naphthylamine give hope that further work (with flow instead of batch reactors, and with Fe- and Ga-ZSM-5 catalysts) might lead to efficient syntheses of aminopicolines and methyl-isoquinolines. 

Ellipsometry is an old technique whose practical foundations were laid by Rayleigh in his experiments on reflection from liquids a hundred years ago. Its development as a routine tool in surface research received a boost in the mid-forties with the experiments of Rothen [17], but it was not until automatic recording instruments began to be available in the late sixties that its potential began to be realised. Single-wavelength instruments have been commercially available for some time, but spectroscopic instruments are only now moving out of the development laboratories on to the commercial scene. 

Other developments in techniques are still taking place. For example, it has been shown that it is possible to study the corrosion of metals beneath the surface of a (pigmentless ) paint film [34]. Another technical achievement, which is certain to be important in the future, is the development of a microscopic ellipsometer [35] with which it is possible to study localised (pitting) corrosion of individual grains in an alloy surface. 

The other area of rapid progress is in the development of theories and computational tools with which to interpret spectroscopic results for rough surfaces, discontinuous layers and multilayered heterostructures. 

Compared with some of the high-vacuum techniques now being used routinely in semiconductor research and production facilities, ellipsometry is an inexpensive technique and it can be expected to take an increasing role in surface research. 

Ellipsometry is based fundamentally on the Fresnel equations for the reflection and refraction of light at a sharp two-phase boundary. They can 

Main staring materials Pyrocatechol, pyruvic acid, and ammonia Vanillin, hydantoin, hydrogen, acetic acid anhydride 

Reaction byproducts Water Ammonia, carbon dioxide, acetic acid 

Optical separation Not necessary Separation of reaction intermediates (acetyl-D/L-vera-troylglycine) with the enzyme acylase and racemization of the D-compound 

Production facilities (reaction and isolation) Versatile equipment can be used for both the enzymatic reaction and the isolation process Special plant is required for both the synthesis reactions and the separation process 

Time required for production Approx. 3 days Approx. 15 days 

On the basis of the cyclooligomer chemistry of phosphaalkynes mentioned in this chapter alone, it is clear that future efforts should be directed toward answering the following questions. 

In light of the current developments in the field of phosphaalkyne chemistry, the authors of the present chapter are hopeful and optimistic that this trend will continue in the future. 

The preparation of polymers and other materials with molecularly imprinted cavities has now reached a high degree of sophistication. The application of these materials is becoming more and more interesting. First industrial applications of imprinted materials are envisaged, especially as stationary phases in chromatography, e.g., for the resolution of racemates. Other interesting applications can be seen in membranes and in sensors. 

At present, several research groups are engaged in preparing suitable layers or membranes for this purpose. Compared to biosensors, these layers are far more stable and they can be prepared for a large variety of compounds. Compared to standard chemosen-sors they are far more selective, so that there is a good chance of a broad application. It is still necessary to develop extremely sensitive methods for detecting substances bound to the imprinted membrane. At present, conductometry [57, 70, 71, 106, 153, 154], capacitance [155], pH-potentiometry [41], voltammetry [69], optical detection [87, 156], 

This chapter provides a summary of the mechanistic methods applicable to dyotropic rearrangements. To date the most detailed studies have been carried out with organosilicon compounds. The presence of heteroatoms appears to be necessary. However, the present author believes that dyotropic processes are not restricted to these elements, cr-a exchange reactions—irrespective of the mechanism—involve far-reaching molecular transformations and are thus of potential synthetic interest (76). 

The author would like to thank Professor Dr. R. W. Hoffmann for numerous discussions. Support by the Deutsche Forschungsgemeinschaft and the Fonds der Chemischen Industrie is gratefully acknowledged. 

Department of Chemistry State University of New York at Binghamton Binghamton, New York 

Thermally or Chemically Induced Migrations with Retention of 

The first syntheses of boron and aluminum alkyls were accomplished over one hundred years ago, barely a decade after Edward Frankland had laid the foundations for the development of organometallic chemis- 

In this context, contact-angle hysteresis plays an essential role in this kind of dynamic behavior of liquid displacement. 

It is therefore to be expected that the efforts of the lamp industry will go into the following directions  

For the negative effective charge mote promising effects ate to be expected and these have in fact been observed. Some Eu ions in BaZt03 Eu have a qcr close to 100%. However, other Eu ions have a much lower qcr. Although it has become clear that cheaper lamp phosphors are not easy to find, this is not imposssible in itself. 

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Co(III) compounds are in general easy to prepare and handle, Co is an attractive model nucleus for NMR method development. 

In this review, I have discussed some recent applications of computational ab initio quantum chemistry to electrochemistry. My selection of examples and references is incomplete and to some extent based on my personal involvement. For instance, 1 did not touch upon ab initio quantum-chemical calculations associated with the metal contribution to the double layer capacity,underpotential deposition phenomena,and the adsorption of fuel cell relevant molecules such as 

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Goming years will see fhe consfrucfion of more sophisticated methods for analyzing protein titration curves as outlined in the previous section, but there will 

Lawrence McIntosh, Chresten Sondergaard, Predrag Kukic, Damien Farrell and Nathan Baker are thanked for insightful discussions. This work was supported by a Science Foundation Ireland PIYR award (04/YI1/M537). 

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The authors gratefully acknowledge J. B. Wagner, T. W. Hansen, C. Lopez-Cartes, 

The next step in this project will be measurements on cars and after changing the window (Fig. 27.8). This method is applicable not only to cars even trains or any other adhesive joints of glass to metal or of glass compounds can be tested. 

The authors were supported by and worked in collaboration with EFTEC AG, Romanshorn, Switzerland. 

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Matzkanin, A Review of Nondestructive Characterization of Composites Using NMR, in P. Holler, V. Hauck, G. Dobmann, C. Ruud, R. Green, Eds., Nondestructive Characterization of Materials, Springer, Berlin, 1989, pp. 655-669. G. Eidmann, R. Savelsberg, P. Bltimler, B. Bliimich,/. Magn. Reson. A122, 104— 109 (1996). 

Bliimich, S. Anferova, K. Kremer, S. Sharma, V. Herrmann, A. Segre, Spectroscopy 18, 24-54 (2003). 

Despite considerable progress over the last years, the accurate quantitative prediction of GYP inhibition or metabolism remains a considerable challenge. In our view, a number of factors contribute to the overall difficulty  

A second reason for the difficulty to obtain good models may lie in the nature of the enzymes themselves GYPs have evolved to exhibit broad substrate specificity and to metabolize a large range of compounds. Thus, different binding 

Independent of these problems, we consider a rigorous assessment of the model quality as a fundamental issue. Many of the published models were not validated by an (external) test set. Even then, internal validation with LOO cross-validated tends to overestimate the predictive power of a model [133]. On the other hand, LGO cross-validation may suffer from a chance bias if only one random split is employed. External validation can not be afforded in many cases due to limited training samples available for model generation. 

An important feature of linear models over non-linear ones is that they usually are easier to interpret. However, the value of a model, expressed in terms of predictivity and interpretability, crucially depends on the type and number of descriptors which are incorporated. 3D-QSAR models based on MlFs allow to localize regions with favorable and less favorable inferacfions. Very often, predictive models are obtained by using multivariate approaches with many descriptors. The choice of descriptors defermines fhe chemical variabilify which can be captured by a QSAR model [135]. During the model building process one has to find an appropriate balance between few, easily inferprefable variables, and a broader multivariate characterization which maybe more difficult to interpret. 

Many of the more recent publications on in-silico assessments of CYP interactions employ non-linear approaches. They are well suited to be applied in cases were the model interpretability is less of an issue. In fhe same venue, classification models have been developed. Although coarse-grained, these models can be used as one of a number of filters fo pick fhe mosf inferesfing compounds for subsequent experimental profiling. These classification models may also be a way to overcome the problem of noisy dafa, which are nof reliable enough for fhe generation of a quantitative model [68-83,136]. 

As discussed earlier, it can be very difficult even for the most skilled and experienced medicinal chemist to avoid drawing misleading conclusions from structural information therefore it is crucial that data is assessed in consultation with the X-ray crystallographers, NMR scientists and computational chemists. Moreover, compound design should take place as a collaborative effort in order to get the maximum value from the available experimental data. As mentioned previously, there is much information that can be garnered from 

Abraham, in Comprehensive Medicinal Chemistry II, ed. J. B. Taylor and D. J. Triggle, Elsevier, Amsterdam, 1st Edition, 2007, vol. 4, Computer-Assisted Drug Design, p. 65. 

Jhoti and A. G. Leach, ed., Structure-Based Drug Discovery, Springer, Dordrecht, 2007. 

Chruszcz, D. Borek, M. Domagalski, Z. Otwinowski, W. Minor and J. Andrzej, in Advances in Protein Chemistry and Structural Biology, Academic Press, 1st Edition, 2009, vol. 77, p. 23. 

In spite of recent developments, there is no doubt that inorganic and organometallic synthesis is still lagging behind organic synthesis in ionic liquids. This is not due to lack of importance. For instance, if ionic liquids are to find use in biphasic catalysis, the point will arrive when the ionic liquid layer can no longer be recycled. It is only by understanding the chemistry of the dissolved catalysts, deliberately prepared to be difficult to remove, that they can be transformed into materials that can be extracted from the ionic liquids. 

Ionic liquids hold as much promise for inorganic and organometallic synthesis as they do for organic synthesis. Their lack of vapor pressure has already been 

Scot Wherland, Chem. Commun. 2002, 2S72. 

The different catalytic appUcations presented above confirm the potential of carbon nanomaterials to be used as catalyst supports, either in the gas phase or the liquid phase, in place of the traditional macroscopic supports. We believe that our understanding concerning the role of the carbon nanofiber surface on the catalytic performance represents the most simple but reasonable starting point, although future work is undoubtedly required to quantify and allow a better understanding of the advantages that these carbon nanomaterials can bring to the catalysis field. 

Farrauto, C. H. Bartholomew, Fundamentals of Industrial Catalytic Processes, Blackie Academic Professional, London, 1997. 

6 (a) M. S. Dresselhaus, G. Dresselhaus, P. C. Eklund (Eds.), Science ofPullerenes and Carbon Nanotubes, Academic Press, London, 1996 (b) T. W. Ebbesen (Ed.), Carbon Nanotubes Preparation and Properties, CRC Press, Boca Raton, 1997 (c) P. J. E. Harris (Ed.), Carbon Nanotubes and Related Structures, New Materials for the Twenty-First Century, Cambridge University Press, Cambridge, 2000 (d) P. M. Ajayan Chem. Rev. 1999, 99,1797. 

30 Lippard, S.J., and Berg, J.M. (1994) Principles of Bioinorganic Chemistry, University Science Books, Mill Valley, CA. 

31 (a) Smil, V. (2001) Enriching the Earth Fritz Haber, Carl Bosch and the Tranformation of World Food Production, M IT Press, Cambridge, M A (b) Mittasch, A., and Kuss, E. (1928) Z. 

37 Ritter, S.K. (2008) Iron s rising star. Chem. Eng. News, July 28, 86, pp. 53-57. 

39 Enthaler, S., Junge, K., and Beller, M. (2008) Iron Catalysis in Organic Chemistry, Wiley-VCH Verlag GmbH, Weinheim, Chapter 4. 

44 Kerber, R.C. (1995) Mononuclear Iron Compounds with ri -ri -Hydrocarbon Ligands, in Comprehensive Organometal-lie Chemistry II, vol. 7 (eds E.W. Abel, F.G.A. Stone, and G. Wilkinson), Pergamon, New York, Chapter 2, pp. 101-229. 

Anastas, ). C. Warnek, Green Chemistry Theory and Practice, Oxford University Press, Oxford, 1998. 

Jastorff, R. Stormann, J. Ranke, K. Molter, F. Stock, B. Oberheitmann, 

Hoffmann, J. Hoffmann, M. Nuchter, B. Ondeuschka, J. Filser, Green Chem. 2003, 5, 136. 

Nucleic Acids Research, Symposium Series 1981, 9, 219. 

ScHWEDE, E. Maronde, H.-G. Genieser, B. Jastorff, Pharmacol. Therapeut. 2000, 87,199. J. Hoffmann, Diploma tliesis, Friedricli-ScliiJJer-Universilat Jena, 2001. 

Developments in synthetic methodology like solid-phase synthesis, split-pool synthesis, etc. have helped considerably in streamlining the initial stages of the discovery 

CHAPTER 9 Biology Oriented Synthesis and Diversity Oriented Synthesis in Compound Collection Development 

Diversity oriented synthesis (DOS) Biology oriented synthesis (BiOS) 

The exciting potential of the two complementary approaches DOS and BIOS to facilitate advances in chemical biology research and drug discovery will be realized to a greater extend in the coming years as the scientific community continues to explore the interactions between chemistry and biology. 

Bohacek, R. S., McMartin, C., Guida, W. C. The art and practice of structure-based drug designing a molecular modeling perspective. Med. Res. Rev. 1996,16, 3-50. 

Another highlight from SMILETRAP is the determination of the Ge double /3-decay Q-value. This is important for the energy where one could identify possible events of neutrinoless double /3-decay that can occur if the neutrino is a Majorana particle. 

At the present time, the electrochemical behavior of proteins and nucleic acids is measurable and understandable in general. For the elucidation of details of the electrode mechanisms and of the conformational changes during adsorption it seems necessary to introduce and combine surface and spectroscopic techniques, because sometimes polarographic data seem to be ambiguous. 

In most cases electrochemical methods are in competition with sophisticated spectroscopic techniques in this research. 

Heyrovsky and J. Babicka, Collect. Czech. Chem. Commun. 2, 370 (1930). 

Cohn and J. Edsal, Proteins, Amino Acids, and Peptides as Ions and Dipolar Ions, Reinhold Publishing Corporation, New York (1942). 

Since that incomprehensible beginning, when the time-arrow of entropy marked the directionality of this outset, entropy seems 

1254 f) Structural Biology I/H (Eds. R. H. Sar-ma, M. H. Sarma), Adenine Press, New York 1993 - with emphasis also on V. I. Ivanov s concluding remarks Simplicity Lost g) R. E. Dickerson, 1. Geis, The Structure and Action of Proteins 1971 Struktur und Funktion der Pro-teine, VCH, Weinheim 1971 h) R. E. Dicker-son, M. L. Kopka, P. Pjura, Chem. Sen 1986, 26B, 139 i) H. A. Scheraga, K.-C. Chou, G. Nemethy, in Conformations in Biology (Eds. R. Srinavasan, R. H. Sarma), Adenine Press, New York 1983, p. 1 k) R. Jaenicke, Prog. Biophys. 

533 n) S.-H. Kim, in Nucleic Acids Research Future Developments (Eds. K. Mizoguchi, I. Watanabe, J. D. Watson), Academic, New York 1983, p. 165 o) E. Katchalski-Katzir, Makro-mol. Chem. Macromol. Symp. 1988, 19, l p)L. Stryer, Biochemistry, Freeman, New York 1988 Biochemie, Spektrum, Heidelberg 1990 q) D. Voet, J. G. Voet, Biochemistry, Wiley, New York 1990 Biochemie, VCH, Weinheim 1992. 

Krishnan, B. Jaun, C. Leumann, A. Eschenmoser, Helv. Chim. Acta 1993, 76, 259  

Saenger, Progr. Cryst. Growth Charact. Mater. 1995, 30, 231 C. Sandmann, F. Cordes, W. Saenger, Proteins Struct., Funct., Genet. 

In this chapter, the authors have reviewed the very recent results on photoinduction of anisotropy and SRGs in azobenzene-based supramolecular materials. They have tried to discuss these results starting from and in the framework of other materials well known for these phenomena, like low-weight molecular compounds 

One more problem may be reconsidered in relation to the photoinduced processes in supramolecular materials— thermal stability of the induced structures and how is it affected by the ionic interactions. First studies demonstrated relatively high thermal stability of induced anisotropy and SRG in both ionic and H-bond material systems. The ionic interactions have been suggested to increase the stability. Precise explanation of the effect requires further investigations. 

The reviewed results show that since the first demonstration of the photo-induced anisotropy in supramolecular complexes in 2005 and SRGs in 2006 the field has attracted much attention. The appeared works clearly demonstrated the eligibility of the supramolecular approach for light-induced processes and outlined the possibilities of material design. The achieved values shape very positive prospects for optical application. It can be expected that systematic studies will result in further improvement of the effects. 

The fundamental questions emerged from this approach are of particular importance not only for supramolecular materials but also for understanding of light-induced orientation and mass transport. The solutions may give new insights into physics of the processes. This combination of both application and fundamental aspects makes the approach so interesting for further investigations. 

Advincula R, Park MK, Baba A, Kaneko F. 2003. Photoalignment in ultrathin films of a layer by layer deposited water soluble azobenzene dye. Langmuir 19 684 696. 

(2000) Biology and global distribution of myxobacteria in soils. FEMS Microbiol Rev., 24 (4), 403-427. 

Brinkhoff, T., Fischer, D., Vollmers, ]., Voget, S. et al. (2012) Biogeography and phylogenetic diversity of a cluster of exclusively marine myxobacteria. ISMEJ., 6 (6), 1260-1272. 

(1947) Myxobacteria in soils and composts their distribution, number and lytic action on bacteria. /. Gen. Microbiol, 1 (1), 1-10. 

Falkow, E. Rosenberg, K. Schleifer, and E. Stackebrandt), Springer-Verlag, New York, pp. 31-115. 

Reichenbach, H. (2005) in Bergey s Manual of Systematic Bacteriology, vol. 2, Part C, 2nd edn (eds D. Brenner, N. Krieg, and J. Staley), Springer-Verlag, pp. 1059-1144. 

Research carried out in part at the Center for Functional Nanomaterials was supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-98CH10886. We acknowledge the contributions from Prof. Paul Ayers and 

Schueler-Furman, 0., Wang, C., Bradley, P., Misura, K., and Baker, D. Progress in modeling of protein structures and interactions. Science, 310, 638-642, doi 10.1126/science.lll2160 (2005). 

Jorgensen, W. L. The many roles of computation in drug discovery. Science, 303,1813-1818 (2004). 

and Batra, R. C. Macroscopic properties of carbon nanotubes from molecular-mechanics simulations. Phys. Rev. B, 69, doi 10.1103/PhysRevB.69.235406(2004). 

Kitaura, K., and Morokuma, K. A new energy decomposition scheme for molecular interactions within the Haitree-Fock approximation. Int ]. Quantum Chem., 10, 325-340 (1976). 

In order to arrive at a comprehensive assessment of products or processes, it is in general necessary to include all three dimensions of sustainability. The objective was to develop a tool, comparable to the BASF eco-efficiency analysis, which is simple to use by LCA-experts and easy to understand for people without any prior experience in the field. Moreover, the results of even the most complex studies should be understandable at a glance. 

This new method is named SEEBALANCE. SEEBALANCE targets the adoption of life-cycle social data to the results of eco-efficiency analysis for a complete sustainability assessment methodology. It is a helpful tool in different fields for the evaluation of product or process alternatives.  

the European Chemical Industry Council One Vision, One Voice http //www.cefic.be. 

BASF Group, ed.. Press release, A big step forward in the extension of BASF s vitamins business, 10 November 2003, P-03-495. 

Saling, M. Maase and O. Huttenloch, ACHEMA, Frankfurt, 2006 P. Saling, Green Innovation in the Chemical Industry, E.N.G. s 2 senior executive summit, Amsterdam, 2007 http //corporate.basf.com/de/sus- 

Taking into account the fact that hydrothermal formation of carbon takes place at relatively low temperatures (200-800°C) and pressures ( 100 MPa), this method seems to be very attractive. It has obvious advantages over the HPHT synthesis due to less extreme temperature-pressure conditions and the possibility of much larger pressure vessels, which would make the hydrothermal method attractive for industrial use. However, the temperature of synthesis should be decreased preferably to 200-250°C to make commercialization and up-scaling easier. 

Current understanding of the diamond synthesis under hydrothermal conditions and quantity of diamond produced are comparable with those of CVD synthesis of diamond at the end of the 1950s or the beginning of the 1960s. Thus, we are at the beginning of the road and further research is strongly recommended. 

We thank Professor Dr. Andrzej M. Szymanski, Faculty of Chemistry of the Warsaw University of Technology for supply of materials for publication, and the German Research Society for financial support (grant DFG Ni 299/4). 

in Workshop on Solvothermal and Hydrothermal Reactions, Takamatsu, Japan, 1996, 

Niedbalska, R. Salacinski, J. Sentek, and A. M. Szymanski, in Proceedings of the Fourth International Conference on Advances in New Diamond Science and Technology, S. Saito, N. Fujimori, O. Fukunaga and M. Kamo (Eds), Scientific Publishing Division MYU, Tokyo, Japan, 1994, pp. 415-418. 

A major drawback in the GOOD assay is the alkylating agent that is used for the chemical backbone neutralisation. Even though methyliodide is used in very low quantities, it is a hazardous reagent. We are currently investigating methods to avoid this toxic agent 

Landegren U, Kaisa- R, Caskey CT, Hood L. Science 242 229, 1988 Schafer AJ, Hawkiiis JR Nature Biotechnol. 16 33, 1998 Evans WE, Railing MV. Science 286 487, 1999 

Murphey U, Gainer JV, Vaughan DE, Brown NJ. Circulation 102 829, 2000 Sagar M, Tybting G, Dahl ML, BertUsson L, Seensalu R. Gastroenterology 119 670 Gut IG, review submitted, 2000 

Nordhoff E, Ingendoh A, Crama- R, Overberg A, Stahl B, Karas M, Hillenkamp F, Crain PF. Rapid Commun. Mass Spectrom. 6 771, 1992 

Christian NP, Colby SM, Giva- L, Houston CT, Arnold RJ, ElUngton AD, Reilly JP. Rapid Commun. Mass Spectrom. 9 1061, 1995 

Starting in the 1980s, scientists in Amgen Inc. discovered that a genetically modified strain of bacteria can produce indigo from naphthalene. [28] Recombinant Escherichia coli are able to produce indigo from glucose. [17,29] 

Most recently, it has also been shown that a strain of bacteria isolated from a dye vat - for which the name Clostridium isatidis has been suggested -reduces indigo to leucoindigo. [30] While the process has not yet been proven to be economically viable, this example clearly shows how production processes are constantly changing. Even for commodity products, their mature production methods are revisited and possibly transformed by modern biotechnology. 

Tanaka, in Polyelectrolyte Gels, ed. R. S. Harland and R. K. Prud homme, American Chemical Society, Washington, 1992, pp. 1-21. 

Endogan, N. Hasirci, D. Maniglio, A. Morelli, F. Chiellini and A. Motta, /. Bioact. Compat. Polym., 2012, 27, 295. 

Peppas, Hydrogels in Medicine and Pharmacy, CRC Press, Boca Raton, 1986. 

Pujana, L. Perez-Alvarez, L. C. C. Iturbe and I. Katime, Carbohydr. 

One limitation to the use of CCR5 antagonists in HIV therapy is the need to carry out expensive viral tropism testing due to the ineffectiveness of these agents against X4-tropic viruses. This has already been highlighted in the dinical studies with maraviroc in which a small percentage of patients underwent a tropism shift in their 

The authors would like to thank Pat Dorr for critical reading of this manuscript and for very useful discussions relating to its content. 

1 Masur, H. et al. (1981) An outbreak of community-acquired Pneumocystis carinii pneumonia initial manifestation 

2 Barre-Sinonssi, F. et al. (1983) Isolation of a T-lymphotropic retrovirus from a patient at risk for acquired immime deficiency syndrome (AIDS). Science, 220 (4599), 868-871. 

Scientists working on supported ionic liquid systems should note that the particle diameter has a strong impact on the mass loss by evaporation, as shown in Fig. 6.19 for supported [EMIM][NTf2]. Exemplarily taking an experimental time of one day and a superficial gas velocity of 0.1 m/s, we get a value of the limiting temperature for 1% mass loss of around 185 °C for 2 mm, but much lower values of around 130 °C for 0.2 mm and even only 80 °C for 20 pm. The influence of the gas velocity is much lower, e.g. for a particle size of 2 mm, an increase of the superficial gas velocity from 0.1 m/s to 1 m/s only leads to a small decrease of the limiting temperature from around 185 °C to 175 °C. 

The knowledge on evaporation and thermal stability of supported ILs is still at its infancy, and more combinations of ILs and solids should be investigated. Until now, the knowledge on the decomposition products is also limited, and more research is needed by techniques such as NMR or IR. In future, also long-term experiments with supported ILs in a fixed bed with a throughput of a gas at ambient 

The authors would like to thank Sud-Chemie for kindly providing the Ni-catalyst, and Wolfgang Korth and Bastian Etzold for fruitful discussions. 

Aurbach D. Review of selected electrode-solution interactions which determine the performance of Li and Li ion batteries, J. Power Sources 2000, 89, 206-218. 

Broussely M., Biensan P., Bonhomme F, Blanchard P., Herreyre S., Nechev K., Staniewicz R. J. Main aging mechanisms in Li ion batteries, J. Power Sources 2005,146,90-96. 

Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries, Chem. Rev. 2004,104,4303-4418. 

Andersson A. M., Abraham D. R, Haasch R., MacLaren S., Liu J., Amine K. Smface Characterization of Electrodes from High Power Lithimn-lon Batteries, J. Electrochem. Soc. 2002,149, A1358-A1369. 

Paasch G., Micka K., Gersdorf P. Theory of the electrochemical impedance of macrohomo-geneous porous electrodes, Electtochim. Acta 1993, 38, 2653-2662. 

Brandi, H., Gross, R.A., Lenz, R.W., and Fuller, R.C. (1998) Plastics from bacteria and for bacteria polyfbeta-hydroxyalkanoates) as natural, biocompatible, and biodegradable polyesters. Apji. Environ. Microbiol, 

and Steinbuchel, A. (2000) Polymer production by two newly isolated extremely halophilic archaea application 

Hezayen, F.F, Steinbuchel, A, and Rehm, B.HA. (2002) Biochemical and enzymological properties of the polyhydroxybutyrate synthase from the extremely halophilic archaea on strain 56. Arch. Biochem. Biophys., 403, 284-291. 

Hezayen, EE, Tindall, B.J., Steinbiichel, A., and Rehm, B.H.A. (2002) Characterization of a novel halophilic archaeon, Halobiforma haloterrestris gen. nov., sp. nov., and transfer of Natronobac-terium nitratireducens to Halobiforma nitratireducens comb. nov. Int. J. Syst. Evol. Microbiol, 52, 2271-2280. 

Maehara, A., Yamane, T., and Ueda, S. (2001) Identification of the intracellular polyhydroxyalkanoate depolymerase gene of Paracoccus deni-trificans and some properties of the gene product. FEMS Microbiol. Lett, 196, 159-164. 

(1971) Transition Metal Carbides and Nitrides, Academic Press, London, New York. 

and O Keeffe, M. (1992) Crystal Chemistry of Inorganic Nitrides, vol. 79, Springer-Verlag, p. 307. 

Bezinge, A., Yvon, K., Muller, J., Lengauer, W., and Ettmayer, P. (1987) Solid State Commun., 63, 141. 

In summary, we have summarized representative examples of transition-metal-catalyzed carbonylative domino reactions. In the area of carbonylations, palladium, rhodium, and cobalt are still the main actors. The abihty of palladium catalysts in carbonylative cross-coupling, rhodium catalysts in carbonylative C-H activation, and cobalt catalyst in carbonylative reactions with unsaturated bonds is impressive. 

In the future, cheap catalysts such as iron and copper are expected to be explored and applied. In the case of noble metals, their reaction eflBciency and selectivity should be improved. The use of nickel catalysts in carbonylation is potentially accompanied with the formation of Ni(CO)4, which is highly dangerous for the operators. Therefore, methods for stabilizing Ni must be developed before Ni can be used in catalytic reactions. 

With regard to oxidative carbonylations, green oxidants, such as air or oxygen, are much more interesting than equal amounts of Cu(OAc)2 or BQ. 

In conclusion, the main direction for methodology development in the future is looking at sustainable development  

For selected reviews on transition metal-catalyzed coupling reactions, see (a) Wu, X.F., Anbarasan, P., Neumann, H., and Beller, M. (2010) Angew. Chem. Int. Ed., 49, 9047-9050. (b) Nakao, 

Solvent Hansen solubility parameters. Molar volume (m mol ) Boiling point Density (gcm ) Vapor pressure at25°C (kPa)  

Miscibility is one essential concept in polymer science, since blended systems are commonly used to address multiple property optimizations as typical for many applications. Several methods can be used to determine the miscibility of two- and more component systems. Morphological investigations of blend systems can easily been done with microscopic methods. Several electron microscopic techniques are used, that is, scanning electron microscopy (SEM), TEM, AFM, and scanning tunneling microscopy (STM). Inhomogeneities are typically 

Single-molecule spectroscopy in low-temperature doped solids is a young and rapidly growing field. The experiments presented in this chapter demonstrate the flexibility of this new spectroscopic method and are the starting point to a myriad of new challenging experiments. In the following we briefly present some ongoing studies. 

Clearly, the way to understand the tailoring of nanomaterials is the follow-up of the chemical process. This has been done with the mthenium-chalcogenide materials. Thus using transition metal molecular cluster compounds paved to a certain extent, the bottom-up approach for chalcogenide catalysts in the nanoscale domain. We believe we have given a fairly comprehensive account of this chemical process. The use of the various clue techniques such as e g., NMR, XPS, XRD, not all mentioned in this chapter, provided information as to the nature of the rathenium-selenide material. Such information caimot be obtained if limited solely to py-rolsis, and to electrochemical techniques. 

Driving forces regarding the scarcity, and low selectivity of the best ORR catalyst, Pt, have led to the development of non- 

The following rules and formula cannot be complete, but they provide a concise summary of all relevant information in this chapter and they can be used for a repetition as well as a general reference work. 

Gradient delay GDV s.em = GDVp p GDVhpq V Mixer HPG High pressure 

See above for estimation of tubings volumes for different capillary IDs 

Keep all connections as short as possible Keep tubing ID as low as possible, in particular behind the column Instruments with maximum 600 bar pressure limit Capillary IDs 130 pm to avoid over pressure 

Detector flow cell No exact formula volume 

Different forms of carbons have different physical and chemical properties, but these different carbon forms are of interest in electrochemical studies and for many applications. Sufficient electrochemical research has already been done on carbon materials to demonstrate their importance in electrochemical energy storage, which is of societal importance. Various experimental techniques have been employed in conjunction with electrochemical methods to characterize carbon-based materials, such as Raman spectroscopy, scaiming probe microscopy, electron microscopy, photoelectron spectroscopy, and others. Various manufacturing techniques have also been developed, for commercializing electrochemical carbon-based materials, especially in batteries for energy storage. 

In the following chapters of this textbook, different aspects of electrochemical research on carbon materials will be discussed in detail, including carbon electrodes in different applications (fuel cells, molecular electronics, sensing, etc.) using various methods (surface modification, carbon paste, carbon fiber, etc.), and electrochemistry of different carbon materials (graphene, HOPG, carbon nanotube, diamond, etc.). 

Kominkova, Z., Vales, V, Hersam, M.C., and Kalbac, M. (2014) Towards quantification of the ratio of the single and double wall carbon nanotubes in 

Nezich, D. and Palacios, T. (2009) Graphene frequency multipliers. IEEE Electron Device Lett., 30(5), 547 - 549. 

we make a few remarks regarding the quadrupole-dipole transform demonstrated in this study. We can engineer many more degrees-of-freedom on the nanometer-scale while using far-field radiation for straightforward characterization. 

For practical use, oti the other hand, more precise fabrication of nanostructures and more precise alignment between the two layers are necessary. Optical nearfield lithography would be one solution for the mass production of large-area nanostructures [29,30]. As for alignment, use of micro electro mechanical systems (MEMS) technologies [31] would be one option to resolve the alignment difficulties. 

From a system perspective, the quadrupole-dipole transform can be regarded as a kind of mutual authentication or certification function of two devices, meaning that the authentication of Device A (with Shape A) and Device B (with Shape 

B) is achieved through the quadrupole-dipole transform. Because such fine nanostructures are difficult to falsify, the vulnerability of a security system based on this technology is expected to be extremely low. 

Another relevant issue is to seek more general theories that account for the relationship between the shapes and layout of nanostructures and their associated hierarchical optical properties at the sub-wavelength scale [32]. Dependence on the internal structures of the materials could be exploited [22]. Also, the dependence on operating wavelength and other physical quantities [33] could be understood possibly in a unified manner. We will explore these issues in future work. 

Since the FRRPP process is more of an enabling technology than a means toward a specific product or application, it is not easy to predict how it will be used in the future. The following discussion pertains to some of the ideas that can be exploited 

Fricke J (1992) Aerogels and their applications. J Non-Cryst Solids 147 148 356-362. 

Fricke J, Emmerling A (1998) Aerogels - recent progress in production techniques and novel applications. 

Gesser HD, Goswami PC (1989) Aerogels and related porous materials. Chem Rev 89 765-788. 

Nicolaon GA, Teichner SJ (1968) Preparation des aerogels de silice a partir d orthosilicate de methyle en milieu alcoolique et leurs proprietes. Bull Soc Chim France 5 1906. 

Himmel B, Burger H, Gerber T, Olbertz A (1995) Structural characterization of Si02 aerogels. J Non-Cryst Solids 185 56-66. 

The former and the latter are catalyzed by the alumina surface, while the alkene metathesis is catalyzed by the metal alkylidene complex. 

Many questions remain to be addressed the origin of the stereoselectivity ( /Z) in MAP-type catalysts, the regioselectivity in en-yne metathesis, and the full catalytic cycle in alkane metathesis, among others. These issues are challenging. For instance, selectivity involves very small energy differences in combination with 

A list of representative reviews (a) Nicolaou, K.C, Bulger, P.G., and Sarlah, D. (2005) Angew. Chem. Int. 

Poater, A., Solans-Monfort, X., Clot, E, Coperet, C., and Eisenstein, O. (2006) Dalton Trans., 3077 -3087. 

The application of in-situ SPM to electrode-electrolyte interfaces has not only led to enormous progress in the fundamental investigations of surface electrochemistry and nanoelectrochemistry but has also catalyzed the merging of new interdisciplinary topics with electrochemistry. Specially designed video STM instrumentation [75,76] that provides images at about 20 frames per second, and has been available in some laboratories for several years, allows the kinetics of electrochemical processes to be followed with increased time resolution. However, there remains much room for further developments in the instrumentation as well as applications in in-situ SPM. 

From a methodological point of view, of particularly interest have been improvements in the chemical sensitivity of STM and AFM characterization. This is especially desirable for electrochemists, as electrochemical environments prevent the combined characterization by other surface techniques, as are frequently used for composition determinations in vacuum. Tunneling spectroscopy measurements to obtain 7 y and d//dV y relationships may provide a certain degree of information regarding the electronic structure of the substrate surface and adsorbed molecules [77], and the use of ionic liquids of large electrochemical windows is favorable in this respect. One major enhancement would be to complement SPM with other spatial, time- and energy-resolved surface in-situ techniques. For example, a combination of scanning electrochemical microscopy and atomic force microscopy 

The hydrogen evolution reaction (HER) and hydrogen oxidation reaction (HOR) have been the focus of numerous scientific studies indeed, they probably represent the most studied reactions in electrochemistry. The demonstration of the electrolysis of water dates back to 1800, when the chemist and inventor William Nicholson teamed up with the surgeon Anthony Carlisle to decompose water into its constituent gases with a voltaic pile [2]. Today, the HER and HOR have become exemplary reactions for understanding and developing 

Developments in Electrochemistry Science Inspired by Martin Fleischmann, First Edition. Edited by Derek Fletcher, Zhong-Qim Xian and David E. Williams. 

The HER on platinum proceeds through two, successive, elementary reaction steps H2 oxidation takes place by the reverse sequence. The first common step in the HER is the Volmer step, in which a proton is discharged to form adsorbed hydrogen atoms  

Piezoelectric actuators are more and more often used for their accuracy and fast response. They are used in industrial applications together with a dedicated driver and a control loop. Optical applications were the first to use piezoelectric multilayer actuators. The past years have seen the development of adaptronic applications in machine tools and large scale application in automotive (gazole injectors) systems. 

When choosing a piezo actuator for an adaptronic application, it is essential to correctly tailor the no-load displacement and the blocked force of the piezo actuator. 

Piezoelectric actuators are still the subject of much research such as  

Although there is no large-volume application for magnetostrictive actuators at the moment, some are already used for specific applications in domains such as pumps, micropositioners, and transducers, and research into 

In summary, the applications of ROMP polymers to biology have grown exponentially in the past 10years. We anticipate that rapid advances in creative catalyst design combined with the development of new synthetic methods will provide the infrastructure to implement imaginative applications of ROMP to biology. 

Stevens, M.P. (1999) Polymer Chemistry An Introduction, Oxford University Press, New York. 

Kamaly, N., Xiao, Z., Valencia, P.M., Radovic-Moreno, A.F., and Farokhzad, 

Kimura, A., Oride, K., Kuramochi, Y, Matsuoka, H., Harada, 

Medical Magnetic Resonance Imaging, John Wiley Sons, Ltd, Chichester. 

SNOM can be applied in a range of modes including transmission, reflectance, and emission. Such techniques are likely to be coupled to electrochemical studies in the future. The spatial resolution of such imaging makes the possibility of interrogating potential control of single molecules a reality. 

Spectroelectrochemistry, Theory and Practise, Plenum Press New York, 1988. 

Fowler, Introduction to Modem Optics, Dover New York, 1989. 

Martin, P. W. Morrison, Electrochem. Solid State Lett. 4, E17 (2001). 

Lopez-Palados, A. Colina, A. Heras, V. Ruiz, L. Puente, Anal. Chem. 73, 2883 (2001). 

Crystal structure prediction has come a long way in the last couple of decades. Using the most sophisticated computational tools currently available, it is now possible to predict, reliably and accurately, the crystal structures of small organic molecules from first principles. Despite the kinetic nature of the 

Kitaigorodskii, Organic Chemical Crystallography, Consultants Bureau, New York, 1961. 

Verwer and F. J. J. Leusen in Reviews in Computational Chemistry, ed. K. B. Lipkowitz and D. B. Boyd, John Wiley and Sons, New York, 1998, Volume 12, p. 327. 

ORCA - an ab initio. Density Functional and Semiempirical Program Package, University of Bonn, 2008. 

21 Moreover, a combination of [RhCl(cod)]2, NaHC03, and additional 1,5-cyclooctadiene 

Takaya, T. Senda, H. Kiuushima, M. Ogasawara, T. Hayashi, Tetrahedron Asymmetry 1999, 10,4047-4056. 

42 A similar 1,4-shift of rhodium was observed in the reaction of norbomene with aryiboronic acids, where rhodium moves 

Takezawa, K. Yamaguchi. T. Ohmura, Y. Yamamoto, N. Miyaura, Synlett 2002, 1733-1735. 

Metal-containing polymers appear to be valuable candidates for developing highly etch-resistant resists. The increasing understanding and possibilities of e.g. the 

Advances in printing techniques of polymers may also contribute to the progress in cost-effective pattern replication procedures. The abUity to rephcate and print polymer patterns on micrometer and submicrometer lengthscales opens up a route to economically fabricate etch resistant patterns for applications, where metallic contaminations are not relevant. Examples of such applications can be the fabrication of photomasks, microfluidic devices, optical components, and data storage arrays. 

It is now up to the imagination of the chemist, materials scientist, and physicist to design and develop novel organometallic-based materials and methods for creating and/or replicating patterns that can then be easily transferred into substrates. 

Disease Assay Lead Target Lead Clinical FDA 

Disease Target Assay Lead Lead Clinical FDA 

Cell-based assays typically apply primary cell lines [71], immortalized cell lines [72], engineered cell lines [73], and specific cell types differentiated from induced pluripotent stem cells (iPSC) derived from patients or normal human cells [74]. The throughput of cell-based screening has been greatly improved with advances in new assay technologies, which allows cell-based assays to be miniaturized to allow the rapid screening of large chemical libraries. 

With such an approach, the combination of diastereoselectivity and catalytic activity appears to be feasible. Catalyst stability, however, will remain a major challenge for ruthenium-carbene catalysts [20, 27]. 

4389 for a german language review on Z-selective alkene metathesis see (c) Wegner, H.A. (2012) Nachr. Chem., 60, 738. 

HauCermann, A. (2013) Synthese, Decarboxylierung, Umlagerung und Koordination von tridentaten Arylligan-den. PhD thesis. Universitat Heidelberg. 

Short path and molecular distillation always apply in case a gentle treatment of the material is a must, for example in the chemical industry, in the production of pharmaceuticals and of food ingredients or in bio technology. The number of applications in the production of polymers, special chemicals, biofuels and in the recovery of valuables from wastes is increasing. 

Langmuir, I. (1916) The evaporation, condensation and reflection of molecules and the mechanism of adsorption. Physical Review, 8, 149. 

Hickman, K.C.D. (1947) Commercial molecular distillation. Industrial and Engineering Chemistry, 39, 686. 

Myers Vacuum, Inc. Pilot-15. http //www.myers-vacuum.com. 

UIC GmbH Optional Components. http //WWW.uic-gmbh.de/en/hasics/ optional-components.html (accessed 8 May 2014). 

The synergies converged into the interfaces between LOG, nano, and biotechnologies using electrochemistry as detection principle represents a powerful and exciting tool for analysis in the food and agricultural field and one horizon plenty of promises. 

Financial support from the AVANSENS program from the Community of Madrid (P2009/PPQ-1642) and CTQ2011-28135 from the Spanish Ministry of Economy and Competitiveness are gratefully acknowledged. 

Nakamoto, K. (2009). Infrared and Raman Spectra of Inorganic and Coordination Compounds, Part A and Part B, John Wiley Sons, Hoboken NJ. 

Banares, M. (2004). Raman Specttoscopy, in B. Weckhuysen (ed.). In Situ Spectroscopy of Catalysts, American Scientific Publishers, Stevenson Ranch CA, pp. 47-92. 

Banares, M. and Wachs, I. (2002). Molecular Structures of Supported Metal Oxide Catalysts under Different Environments, J. Raman Spectrosc., 33, pp. 359-380. 

Banares, M. and Mestl, G. (2009). Structural Characterization of Operating Catalysts by Raman Spectroscopy, Adv. Catal., 52, pp. 43-128. 

On-line H P LC- N M R using analytical columns has become established as a routine method. Several problems in pharmaceutical, biomedical, and environmental analysis have been solved by simply hyphenating LC with NMR. For sparingly soluble compounds, the existing probes with detection volumes in the range 40 to 120 pL are the best solution. 

Hyphenation of capillary-HPLC to microcoil-NMR with detection volumes of 1.5 pL is the method of choice for samples of well-soluble compounds of limited 

Microcoils, as used for capiUary-HPLC-NMR, are 10 mm long and the diameter of the NMR probe is 50 mm. With these, a capillary cross-cod arrangement with four microcoils in the xy-plane of the probe is geometrically possible. 

The problem of cross-talk between several microcoils has been solved by Professor Andrew Webb and his coworkers, but application in parallel HP LC-NMR detection has stiU yet to be achieved. For this, adequate NMR instrumentation will be necessary. Parallel HPLC-NMR detection with four microcoils in a hyphenated system will surely be realized within the next few years, and in the longer term a configuration of 16 microcoils in four parallel horizontal detection planes, as introduced by Professor Raftery, will be realized. Besides parallel detection, the capillary technique in principle opens the door for the hyphenation of NMR spectroscopy with other capillary separation techniques such as gas chromatography and supercritical fluid chromatography (SFC). The long spin-lattice relaxation times in the supercritical and gaseous states can be reduced by relaxation agents present in the separation capillary prior to the actual NMR detection. 

This technique has been successfully applied to record continuous-flow NMR 

The main theoretical challenge for nonequilibrium systems is to bridge the gap in length and time scales between the molecular motion and the collective motion of the fluid, such as the translation of droplets. In top-down approaches macroscopic hydrodynamics is combined with equilibrium statistical physics. The resulting mesoscopic hydrodynamic equations partially include the effects of boundary slip, thermal fluctuations, and the long range of molecular interactions. So far, bottom-up approaches for nonequilibrium systems are only available for a small class of systems with purely diffusive dynamics. For the other liquids one has to resort to numerical simulations. 

Chemically patterned substrates are proposed as a means to not only guide liquids but also control their flow in microfluidic 

In summary, understanding wetting phenomena on the nanoscale is key to the miniaturization of microfluidic systems down to the nanoscale as well as a prerequisite for further progress in many active areas in biology and even medicine. 

Blokhuis and B. Widom, Wetting, Curr. Opin. Colloid Interface Sci., 1, 424-429 (1996], 

Dietrich, Wetting phenomena. In eds., C. Domb and J. L. Lebowitz, Phase Transitions and Critical Phenomena. Vol. 12. London Academic Press. 1-218 (1988). 

In this concluding chapter, we wish to provide an appreciation of past development work and achievements, point to some misconceptions, take a glance at natural cold combustion, refer to relevant aspects of a future hydrogen economy, and summarize what we believe to be the needs and prospects ahead of us. 

The authors acknowledge support from the U.S. National Science Foundation (CBET 0955124). REFERENCES 

Aelterman, P., Versichele, M., Genettello, E., Verbeken, K. Verstraete, W. Microbial fuel-cells operated with iron-chelated air cathodes. Electrochim. Acta 54 (2009), pp. 5754—5760. 

LaBelle, E., Coursolle, D., Gralnick, J.A. Bond, D.R. Electrochemical measnrement of electron transfer kinetics by Shewanella oneidensis MR-1. J. Biol. Chem. 284 (2009), pp. 28,865-28,873. 

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Electrodes as electron acceptors, and the bacteria who love them. In L.L. Barton, M. Mandl A. Loy (eds) Geomicrobiology Molecular and environmental perspective. Springer, pp. 385-399, 2010. 

As described above, disordered organic materials have been developed with effective hole mobilities of up to 10 cm fVs together with good mechanical and dielectric properties. However it seems that for disordered systems a considerable improvement of this value will 

Based on recent other works [8, 9], we think that for developing even higher mobility materials it is essential to improve the structural order of the material. This may open new application fields, e.g. the use of active organic materials in semiconductor devices. One promising way is the use of highly ordered liquid crystals. With these materials, however, charge carrier mobilities up to 0.1 cm Ws or even more are realistic, which would make them comparable to single crystalline systems [65]. 

Neugebauer, Kalle AG German Patent No. DBP 1068115. Chem. Abstn, 55, 20742a (1961) 

E Closs, T. Frey, D. Funhoff, D. Haarer, H. Ringsdorf, P Schuhmacher, K. Siemens-meyer Phys. Rev. Lett., 70(4), 457 (1993) 

Adam E Schuhmacher, J. Simmerer, L. Haussling, K. Siemensmeyer, K.H. Etzbach, H. Ringsdorf, D. Haarer Nature, 371, 141 (1994) 

In the UHV the successful results of the TPR experiments towards ethene hydrogenation on different cluster sizes are further investigated. Vibrational information (IRRAS) in combination with the electronic stfucture (EES) of cluster adsorbates is believed to elucidate the size dependent behavior. In this respect, first isotope experiments with deuterium look promising to elucidate the role of the hydrogen activation in the hydrogenation reaction. In addition, the application of isothermal pMBRS will help to gain kinetic data which will make the results more widely applicable [1 ]. 

the carbon formation wiU be subject to further studies to better understand catalyst deactivation during hydrogenation. In a next step, the activation of methane, as future potential energy feedstock [5-10] will be probed on clusters of different metals. 

To increase the experimental possibilities and flexibiUty a new UHV chamber for analysis is currently designed. Is will replace the old main chamber and include the additional techniques FEED and XPS, an updated version of the MIESAJPS setup as well as a new crystal holder. Further, sample deposition will be integrated on the chamber in form of a new manipulator with possibilities to heat and prepare the sample upon deposition. The new setup is an important step in order to help to pursuit the joint approach of both UHV and ambient more efficiently. 

It will be exciting to see the outcome of the ongoing and planned experiments and leaves one optimistic about the future of cluster science applied to heterogeneous catalysis. 

Nesselberger, M., Roefzaad, M., Fay cal Hamou, R., Ulrich Biedermann, R, Schweinberger, F. E, Kunz, S., Schloegl, K., Wiberg, G. K. H., Ashton, S., Heiz, U., Mayrhofer, K. J. J., Arenz, M. (2013). The effect of particle proximity on the oxygen reduction rate of size-selected platinum clusters. Nature Materials, advance online pubhcation. doi 10.1038/nmat3712. 

Biomimetic fibrillar adhesives with increasing complexity have been generated by different micro- and nanofabrication methods. The achieved geometries still repre- 

Finer contact elements will result in stronger adhesion and will also enhance the adaptability to rough surfaces. Reduction of structural features of the fibrillar adhesives, however, requires materials systems that are strong, tough and durable, since small structures are prone to lateral collapse and break easily. Therefore, more efforts are required to develop materials systems that accommodate these requirements. 

Other prerequisites for the successful development of useful products lie in so far unexplored properties How do gecko surfaces behave under repeated contact formation and breakage How do they respond to changes in temperature and humidity What is their long-term reliability in specific environments And, most important, can they ever be fabricated cost-effectively over large areas Only if these and similar problems can be successfully overcome, will gecko-inspired adhesives realize their potential in applications. 

30 Kim, S., Sitti, M., Jang, J.-H., and Thomas, E.L. (2008) Fabrication of bio-inspired elastomer nanofiber arrays with spatulate tips using notching effect Presented at 2008 8th IEEE Conference on Nanotechnology, Arlington, Texas, USA. 

61 Northen, M.T, Greiner, C., Arzt, E., and Turner, K.L. (2006) A hierarchical gecko-inspired switchable adhesive. Presented at Solid-State Sensors, Actuators, and Microsystems Workshop, Hilton Head Island, SC, USA. 

Such ambitious tasks require the development of improved atomistic simulation methods and/or new mathematical approaches that enable the quick derivation of specific descriptors for non-covalent amorphous systems at low computational costs. 

For the time being, combination of MD and QS PR analysis helps to gain valuable information for the understanding of materials and chemical processes and furnishes a useful tool for predictive purposes. 

Glasses as engineering materials a review. Mater. Des. 32, 1717-1732 (2011) 

Izquierdo-Batba, A.J. Salinas, M. VaUet-Regi, M bioactive glasses from macro to nano. Int. J. Appl. Glass Sd. 4, 149-161 (2013) 

Boccaccini, Bioactive glasses as carriers for bioactive molecules and therapeutic drugs a review. J. Mater. Sci. Mater. M. 23, 2317-2333 (2012) 

There is a continuous demand for technical and economic development in the various paper grades. In this context, the quality and choice of filler is also often reconsidered. Brightness, opacity and surface properties like smoothness, uniformity, surface strength and printability will continue to be of great importance. To address these demands, further specific pigment developments and the com- 

In this chapter, I have tried to summarize the current applications of different EPR techniques in the study of low- and high-spin ferric heme proteins, NO-ligated heme systems, and spin-labeled heme proteins, with emphasis on the use of ENDOR and pulse-EPR techniques in a multifrequency approach. Note that there are many other heme-related centers that were not dealt with in this chapter, such as the very nice work of the Hoffman group on the cryoreduced heme centers in cytochrome P450cam [89,90]. This chapter should therefore not be seen as a full review of all EPR work on heme proteins, not even for those themes that were specifically selected. I have merely tried to give examples of the different EPR tools that are currently used in heme research. 

I would now like to point out the biggest challenges for the future in heme EPR research. Although a number of pulse-EPR and ENDOR techniques are already used in the analysis of heme proteins (Fig. 1), there is still an immense discrepancy between the actually used techniques and the state-of-the-art pulse-EPR toolbox as collected in standard works on EPR methodology [7]. It is my profound belief that we are not yet using the full potential of these tools in the analysis of 

Within this time frame, that is, from now to 2035, at the same time two technological revolutions are important, setting the context bioprocess and bioproduct expansion, enabled by the new bioreactor modeling framework. 

the advances in molecular biology will enable a much broader range of bioproducts, produced via fermentation by computer-designed cells and microorganisms, perfectly tuned to the continuously changing environment in large-scale bioreactors, with maximum carbon and energy conversion efficiencies. 

Second, faster computers will become available. Two parallel developments that set the future directions are as follows  

1) A further increase of computational speed via the existing silicon-based chip platforms, where via extrapolation of the current development pace a factor 1000 higher computation speed may be well achievable in 2035 (i.e., from petaflops to exaflops). 

2) A breakthrough in quantum computing, which may allow even a much bigger leap forward. 

Radiant intensity calculations for dynamic flare combustion is treated in Ref 

(1973) Jahrhuch der Wehrtechnik, Band 7, Wehr Wissen Verlagsge-sellschaft mbH, Darmstadt, pp. 92-95. 

Blanchard, D.G. (1996) A brief history of air-intercept missile 9 (Sidewinder). 32nd Joint Propulsion Conference, 

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Seyrafi, K. (1985) Electro-Optical Systems Analysis, 3rd edn, Electro-Optical Research Company, Los Angeles, p. 306. 

Sampling and sample preparation are cornerstones of any analytical methodology. Probably the most important advances in this field are miniaturization, simplification of methodologies, and their adaptation to HT. On the technical side, using devices analogous to very simplified chromatography have become widespread. These usually take the form of a small disposable cartridge, such as SPE, ultrafil-tration tubes, etc. These are very efficient, are easy to adapt to the required problem, need small sample size, minimize problems related to contamination (carryover), and are easy to automate. Most other sample preparation equipments serve to support or complement these techniques. 

Future developments in sampling are likely to follow these lines. There is more and more need for automatic operation, for both HT and reduction of manual labor. 

PawUszyn, J., Solid Phase Microextraction Theory and Practice. Wiley-VCH, New York, 1998. 

PawUszyn, J., Sampling and Sample Preparation for Field and Laboratory. Elsevier, Amsterdam, 2002. 

Richard, S.S., Clinical and Functional Histology. Little Brown and Co., Boston, MA, USA, 1984. 

In this chapter we summarized the synthetic methods of BDT monomers and BDT based polymers. A few unique features of BDT based polymers were discussed, such as planar polymer backbone, high crystallinity and high mobility. All these have contributed to the tremendous development in BDT based materials for applications in organic electronics over the past decade. We believe more and better materials incorporating BDT as the structural unit still remain to be discovered. 

Shiraishi, and T. Yamamoto, Japanese Journal of Applied Physics, Part 1, Vol. 42, p. 6619,2003. 

Rieger, D. Beckmann, A. Mavrinskiy, M. Kastler, and K. Mullen, Chemistry of 

Kanimozhi, P. Balraju, G.D. Sharma, and S. Pati], journal of Physical Chemistry 

The use of NHC-Cu complexes in catalysis is still in its first decade but these catalysts have already reached a level of efficiency, notably in key C-C bond forming enantioselective reactions, which makes copper the leader of the Group 11 triad. In addition, NHC-Cu species have also shown impressive properties in other fields than catalysis (biochemistry, materials, making these compounds all the more appealing for further studies. 

Silver complexes containing NHC ligands seem to have interested—this far—more organometallic chemists than synthetic ones. In this area, everything remains to be tried and the expectations are immense. 

Overall, the NHC chemistry of Group 11 metals is clearly less investigated than with other transition metals, especially those of Groups 8, 9 and 10. Nevertheless, it is currently being developed at an extremely rapid pace and, given notably the low cost and toxicity of Group 11 metals, it makes no doubt that this field will see a lot more discoveries in the coming years. 

Professor Gregory C. Fu is acknowledged for his support during the redaction of this work. 

(1984) Biomaterials Science and Engineering, Plenum Publishing Co., New York. 

Langevin, C.-)., and Papay, F. (2010). Plast. Reconstr. Surg. Springer Specialist Surg. Ser. Pt. 2, 125-135. doi 10.1007/978-l-84882-513-0 ll Colas, A. and Curtis, ). (2004) Silicone biomaterials history and chemistry and medical applications of silicones, in 

and Czemuszka, ).T. (2006) Collagen-hydroxyapatite composites for hard tissue repair. J. Eur. Cells Mater., 11, 43 56. 

Kesarwani, P.K., and Gupta, N.P. (2003) An unusual complication of urethral stent. Int. 

Improvements in the ability to predict tertiary structure will allow these techniques to assist in the rapid determination of protein structures. Such tools are necessary if structural genomics, which is designed to determine the tertiary structure of all proteins [220-222], is to make major progress. By suggesting proteins of novel fold and/or function, tertiary structure prediction can be used to prioritize the selection of proteins whose structure will determined by experiment. It will also assist in the rapid determination of the structure of 

Sturrock and J.F. Collins, MPsrch version 1.3, in Biocomputing Research Unit. 1993 University of Edinburgh, U.K. 

Scheraga, M.-H. Hao, and J. Kostrowicki, Theoretical studies of protein folding, in Methods in Protein Structure Analysis, M.Z. Atassi and E. Appela, Editors. 1995, Plenum Press New York. 

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Fraiisto daSilva and R. Williams, The Biological Chemistry of the Elements The Inorganic Chemistry of Life, Clarendon Press, Oxford, 1993. 

Brummer, The importance of chemical speciation in environmental processes, Springer-Verlag, Berlin, 1986, 20, 169-192. 

Templeton, F. Ariese, R. Cornells, L. Danielsson, H. Muntau, H. Van Leeuwen and R. Lobinski, Pure Appl. Chem., 2000, 72, 1453-1470. 

The variety of desirable properties combined with the ability to tailor these for particular end-uses can be expected to yield continually high growth rates for thermotropic LCPs. Particularly in the area of electrical and electronics components, LCPs have a bright future because of their overall balance of properties. Most important of these is the CTE and the ease of processability. 

As more varieties and grades of thermotropic LCPs become available worldwide, and as more confidence is gained in the cost-effective utilization of LCPs, more applications will be developed. Thermotropic LCPs are indeed special polymers for electronic and optoelectronic applications. 

Outlook for advanced engineering materials - plastics, composites and ceramics. Report. R861101. (1986). Arthur D. Little Decision Resources, Cambridge. 

Calundann, G.W. and Jaffe, M. (1982) in Proceedings of Robert A. Welch Conference on Chemical Research. XXVI. Synthetic Polymers, Texas p. 247. 

Calundann, G.W. (1986) in High Performance Polymers Their Origin and Development (eds R.B. Seymour and G.S. Kirschenbaum), Elsevier, New York. 

The exploration of block copolymers still has a long way to go, although intensive work has been carried out in the past. Till now, block copolymers have been widely applied in the fields of material template manufacture and biology drug delivery. The complex phase stmcture of block copolymers and then-dynamical response to the external signal and fields propose a new challenge fo soff mailer science. It also provides the opportunity for the fabrication of intelligence materials and multifunctional device. It is known that the formation of the 

172 and (b) the formation pathway of the laterally structured vesicle. The solvophilic B block is shown with small particles. Wang et al. [124]. Reproduced with permission of The Royal Society of Chemistry. 

Darling SB. Directing the self-assembly of block copolymers. Prog Polym Sci 2007 32 1152. 

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Chen H, Chakrabarti A. Morphology of thin block copolymer films on chemically patterned substrates. J Chem Phys 1998 108 6897. 

Atomistic computer simulation has continued to provide experimenters with unique insights and predictions. However, capturing the hierarchical complexity associated vdth nanomaterials, within a single atomistic model, is difficult perhaps the easiest way to generate such models is by simulating, in part, the synthetic method used during their manufacture. Moreover, a benefit of this approach is the ability to be able to make direct comparisons between experiment and simulation. 

On the other hand, if the models comprising all hierarchical levels of structural complexity are generated by simulating synthesis rather than generating each component by-hand using symmetry operators, one loses ultimate control over the atomistic structure instead, similar to experiments, control over the microstructures and architectures may only be achieved indirectly by controlling, for example, temperature, pressure and methods of (self-) assembly. 

QM/MM methods -which enable one to simulate the core region quantum mechanically, to model bond formation or breaking, coupled with an atomistic level description of the surrounding regions, which include microstructural features and nanoarchitecture, together with continuum methods that effectively extend the material to infinity -while at time of writing are in their infancy, span hierarchical length scales from the electronic structure to a continuum and have the potential to truly Simulate the dirt  

1 Kistler, S.S. (1931) Coherent expanded aerogels and jellies. Nature, 227,741. 

4 Cotton, R.T. and Frankenfeld, J.C. (1949) Silica aerogel for protecting stored seed or milled cereal products from insects. /. Econ. Entomol, 42 (3), 553. 

5 Tarshis, I.B. (1964) The use of the silica aerogel insecticides, Dri-die 67 and Drione, in new and existing structures for the prevention and control of cockroaches. Lab. Anim. Care, 14 (3), 167-184. 

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Adapted from Ref [146]. Reproduced by permission of the PCCP Owner Society. 

In this chapter, we have discussed computational approaches for describing the equilibrium properties of multicomponent polymer melts. The universal behavior of dense multicomponent systems permits the use of minimal, coarse-grained models that parameterize the relevant interactions via a small number of invariants or coarsegrained parameters. Re. tN, /N, and Both partide-based models and field-theoretic representations have been devised to describe these universal properties. 

field-theoretic models are considered within the mean field approximation. Provided that the coarse-grained parameters have been identified and describe local 

These soft, partide-based models can be employed in conjunction with a variety of simulation tecimiques induding dissipative partide dynamics [100], Brownian dynamics [35], Monte Carlo simulations [39,41,105], and single hain-in-mean-field simulations [40-42]. These simulation tecimiques permit the investigation of the structure oflarge three-dimensional polymer systems with experimentally relevant X. 

Special simulation techniques have recently been devised to calculate free energies of these structure-forming fluids [43-45]. We have discussed several methods, which have been inspired by related approaches for calculating free energy of crystals in hard-condensed matter systems [43], rely on a field-theoretic representation via lattice-based fields [45] or exploit the possibility of simultaneously and accurately measuring the pressure and tdiemical potential due to the softness of the off-lattice potentials [44]. 

AAS is a useful tool for speciation work as well. This applies for combinations of species-specific extraction procedures and subsequent determination of the respective species by AAS. Just such a method was worked out for the case of Cr and Cr compounds by Subramanian et al. [369]. Use is made of the fact that the Cr is slower than the Cr to form complexes, as a result of complexation with six molecules of H2O. 

However, for speciation on-line coupling of gas or liquid chromatography with AAS is becoming more and more useful. 

In furnace AAS, coupling with gas chromatography has been shown to be very usefiil for the determination of organolead [319] and organotin compounds [370]. 

By combining the cold-vapor technique with HPLC, a very sensitive method for the determination of Hg species at the sub-ng level becomes possible [371]. When applying cold-vapor AAS to the detection of mercury subsequent to the separation of the species by HPLC, which also enables thermally labile compounds to be separated, the organomercury compounds have to be destroyed to allow for the AAS determination. They can be destroyed by wet chemical oxidation with H2SO4/ Cr207 or by photochemical oxidation. It is then readily possible to perform speciation of mercury in gas condensates, where the species can be separated by reversed-phase HPLC [372]. 

The preferential reduction of the trivalent species in hydride generation can be used for the speciation of As, the pentavalent species only being reduced by hydrogen after converting it into the trivalent species by a reduction with cysteine. A similar protocol can be followed for Se and Se. This can be carried out by either conventional or electrochemical hydride generation [373]. 

Development and characterization of BFCs require an extensive range of expertise and ever-developing characterization techniques in order to fiiUy evaluate the nuances of 

FIGURE 2.2 Conceptual drawing of polarization curves that illustrates deviations from ideality for a bioanode that is catalyzing oxidation of glucose by enzymes with several different cofactors and a biocathode that is reducing molecular oxygen by a copper oxidase. 

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Although special-purpose parallelized designs are rare, other technological advances are still being made to improve the efficiency of MD simulations. Effective parallelization of widely available MD packages is an ongoing effort, with repeated demonstrations of improved performance evident a recent 

Future efforts in the CDC of arenes will perhaps include enzyme-mediated reactions, since enzymes have low toxicity, high catalytic turnovers, and are able to run in very mild conditions. In 2006, °° dTschia and co-workers used peroxidase enzymes to catalyze the oxidative dimerization of indole derivatives. This technology, albeit low yielding, appears to be an excellent lead to optimize cross-dehydrogenative-coupling. 

van Helden and G. Verberg, Reel. Trav. Chim. Pays-Bas., 1965,84,1263. 

Palladium Catalyzed Oxidation of Hydrocarbons, ed. R. D. Ugo, Reidel Publishing Company, Dordrecht, 1980, ch. 1, p. 2. 

Aryl-Aryl Coupling via Cross-Dehydrogenative-Coupling Reactions 

Wencel-Delord, C. Nimphius, F. W. Patureau and F. Glorius, Angew. 

This chapter summarized recent advances and earlier important works dealing with the accumulation of cadmium in plants, with a special focus on Cd hyperaccumulators. As described in detail above, a lot of progress has been made in 

Based on these advances, several attempts have been made to improve plants for phytoremediation, and to modify the metal uptake into crops. The at best partial success of the latter efforts, however, have shown that many questions concerning Cd (and other metals as well) accumulation stUl remain open and have to be answered before the aims of making better crop plants, improving phytoremediation technology, and understanding general principles of metal metabolism, can be fully reached. In our opinion, based on what we described in this chapter, future efforts should put a strong focus on 

NRAMP natural resistance-associated macrophage proteins 

Prasad, J. Hagemeyer, Eds, Heavy Metal Stress in Plants From Molecules to Ecosystems, Springer, Berlitt, Heidelberg, 1999. 

Kiipper, P. M. H. Krrateck, in Metal Ions in Biological Systems, Volume 44, Eds A. Sigel, H. Sigel, R. K. O. Sigel, Marcel Dekker, Inc., New York, 2005, pp. 97-142. 

Our tutorial review of computing hydrophobicity is now completed. At the time of writing, debate over the origins of hydrophobicity continues in the literature, some in the absence of experimental data (i.e., lacking relevance). As the power of computers continues to expand, it is highly likely that the molecule-level understanding of hydrophobicity and the simple concepts needed to explain it will be developed via computer simulations. Applications of these simulations to combinations of hydrophobicity and hydrophilic effects, so important in biology, will also increase dramatically in the near future. 

ADJH acknowledges gratefully support from the Welch Foundation grant E-1429. 

Ben-Naim, Hydrophobic Interactions, Plenum Press, New York, 1980. 

Haymet, Curr. Biol, 9, R81 (1999). Hydrophobicity—Quick Guide. 

409 (2002). Molecular Theory of Hydrophobic 

There is a continuing need for the development of multifunctional materials. The ability to develop a material that contains a user-defined blend of two or more functions into an exclusive composite is desirable in the assembly of novel, multifunctional self-cleaning surfaces. Naturally occurring superhydrophobic surfaces have inspired researchers to devise fabrication techniques for biomimetic synthetic surfaces that generate an 

Agarwal, S., Horst, S., Bognitzki, M., 2006. Electrospinning of fluorinated polymers formation of superhydrophobic surfaces. Macromol. Mater. Eng. 291, 592. 

Akihiko, K.,Yu, A.,Takeshi, M., Masashi,Y.,Yousuke, G., Seiji,T.,Takashi, N., Hideo,H.,2014. High removal rate of cross-linked su-8 resist using hydrogen radicals generated by tungsten hot-wire catalyzer. Thin Solid Films 562, 632. 

Grimes, C.A., 2011. Electrochemical fabrication of complex copper oxide nanoarchitectures pia copper anodization in aqueous and non-aqueous electrolytes. Mater. Lett. 65,1949. 

Almodovar,., Place, L.W., Gogolski, J., Erickson, K., Kipper, M.J., 2011. Layer-by-layer assembly of polysaccharide-based polyelectrolyte multilayers a spectroscopic study of hydrophilicity, composition, and ion pairing. Biomacromolecules 12,2755. 

I 7 Tautomer-Selective Spectroscopy Nucleobases, Isolated in the Cas Phase 

This material is based upon work supported by the National Science Foundation under CHE-1301305 and by NASA under Grant No. NNX12AG77G. 

(2000) An Introduction to Genetic Analysis, W.H. Freeman, New York. Topal, M.D. and Fresco, J.R. (1976) Complementary base-pairing and origin of substitution mutations. Nature, 263 (5575), 285-289. 

and Levy, D.H. (1985) A molecular beam of tryptophan. J. Am. Chem. Soc., 107, 277-27%. Maruyama, S., Anderson, L.R., and Smalley, R.E. (1990) Direct injection supersonic cluster beam source for FT-ICR studies of clusters. Rev. Sci. Instrum., 61, 3686-3693. 

Meijer, G., de Vries, M.S., Hunziker, H.E., and Wendt, H.R. (1990) Laser desorption jet-cooling of organic molecules. 

The origin of cosmic rays with observed particle energies to 300 EeV remains an unsolved problem. 

A number of efforts related to cosmic rays will surely help our understanding  

Progress in our understanding of cosmic rays will be mainly determined by much better data  

The search for the origin of cosmic rays promises to remain at the focus of research in physics in the 21st century. 

The authors would like to thank Ray Protheroe and Toda- Stanev for very helpful comments. We thank Sera Markoff and Ramin Sina for help with the graphs. 

The discovery of fuUerenes in 1985 created the new research field of carbon clusters [113]. A major breakthrough in fullerene science came when Kratschmer and 

The impact of [60]fullerene molecules in chemistry, nanotechnology and related fields has been impressive and is expected to grow through the incorporation of concepts and practices from supramolecular chemistry. Chemists have already made significant advances in the supramolecular chemistry of fuUerene by generating new, functional smart materials. The functionality derives from the supramolecular level, and it is unique to the assembled state. Thus, controlling the supramolecular structures of smart materials at the molecular level involves 

2 Dresselhaus, M.S., Dresselhaus, G. and Eklund, P.C. (eds) (1996) Science of Fulkrenes and Carbon Nanotubes, Academic Press Inc., California. 

3 Taylor, R. (1999) Lecture Notes on Fullerene Chemistry A Ffandbook for Chemists, Imperial College Press, London. 

15 Sariciftci, N.S. (1999) Curr. Opin. Solid State Mater. Set, 4, 373-8. 

Still another way of using DFT which does not depend directly on approximate solution of Kohn-Sham equations is the quantification and clarification of traditional chemical concepts, such as electronegativity, hardness, softness, Fukui functions and other 

This work was supported financially by FAPESP and CNPq. We thank Daniel Vieira for providing the original version of Fig. 1 and the Brazilian Journal of Physics for permission to use Fig. 1 and Table 1, which were originally published in Ref. [23]. 

Koch and M. C. Holthausen, A Chemist s Guide to Density Functional Theory (Wiley, New York, 2001). 

Anisimov, ed.. Strong Coulomb Correlations in Electronic Structure Calculations B ond the Local Density Approximation (Gordon Breach, Amsterdam, 1999). 

Capelle, Braz. J. Phys. 36, 1318 (2006), also available from arXivxond-mat/0211443. 

This introduction to the operating principles of ion-selective electrodes is indispensable for  

It has been shown how the ion activity and concentration can be measured with the help of these electrodes. We have seen that through the choice of a suitable standardisation technique, complex-bound ions can be determined, as well as the ratio of free to bound ions. 

Throughout this presentation, the possible sources of error were repeatedly pointed out, since these are usually given too little attention. 

Finally, the most important requirements for the successful use of ion selective electrodes are once again enumerated  

Ion-selective electrodes respond to the activity of the indicated ion in solution. With the exception of their use as titration end point indicators, they require calibration with a standard solution of known activity. In the determination of concentrations, the error depends in large part on the validity of the assumed equality and constancy of activity coefficients in the sample and calibration solutions. In order to keep additional error contributions small, the following points should be taken into consideration  

Denicourt-Nowicki, A., Olivier-Bourbigou, H., and Roucoux, 

(1995) Catalytic composition and process for the alkylation of aliphatic hydrocarbons. US 5750455, France (b) Benazzi, E., Hirschauer, A., Joly, J.-F., Olivier, H., and Bernhard, J.-Y. (1992) ParalEns alkylation catalyst. EP Patent EP0553009, France. 

Krivan, E., Hancsok, J., and Skoda-Foldes, R. (2012) Green Chem., 14, 403. 

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The front panel is the outlook for setting input values and viewing outputs, in this case E/C data. 

With the rapid development of computer power, and the continual hmovation of simulation methods, it is impossible to predict what may be achieved over the next few years, except to say that the outlook is very promising. The areas of rare events, phase equilibria, and quantum simulation continue to be active. 

VTII. Impact on Molecular Photochemistry and Future Outlook Appendix A Phase Inverting Reactions I. The Model Acknowledgments References... 

Now the easy part -isolating your product. One of the most attractive features of this new synthesis is that the standard Ai/(Hg) amination mixture must be tediously filtered to separate the product from the spent aluminum hydroxide sludge at this point. The following remedies this most frustrating step and will probably give many a new outlook on the potential of the AI(Hg) reduction. 

In the book, two- and three-dimensional bodies, plates and shells with cracks are considered. Properties of solutions are established existence of solutions, regularity up to the crack faces, convergence of solutions as parameters of a system are varying and so on. We analyse different constitutive laws elastic, thermoelastic, elastoplastic. The book gives a new outlook on the crack problem, displays new methods of studying the problems and proposes new models for cracks in elastic and nonelastic bodies satisfying physically suitable nonpenetration conditions between crack faces. 

Occupational Outlook Handbook, Bureau of Labor Statistics, http / /stats.bls.gov/oco /ocos226.htm, Apr. 8,1996. 

N. W. Childs, "The Changing Role of the United States in the World Rice Market," in U.S. Department of Agriculture, Rice Situation and Outlook Yearbook, Economic Research Service, RS-55, Washington, D.C., 1989. 

Water Treatment Chemicals and Equipment Outlook for the 1990 s, Leading Edge Reports, Cleveland Heights, Ohio, 1991, pp. 113—128. 

AnnualEner Outlook, 1993, Energy Information Agency, Washington, D.C., 1993. 

L. L. Wright, in L. L. Wright and W. G. Hohenstein, eds.. Biomass Energy Production in the United States Situation and Outlook, Oak Ridge National Laboratory, Oak Ridge, Term., Aug. 1992, Chapt. 2. 

Outlook. Since natural gas became a commodity of commerce and its potential as an energy form was recognized, its use on a worldwide basis has continued to increase. Adequate proven reserves have been developed and the necessary production and deflvery infrastmctures have been estabUshed... 

HnnualEnergy Outlook, report no. DOE/EIA-0383 (92), Energy Information Administration, U.S. Dept, of Energy, Washington, D.C., 1992. 

Technical data, WorldEnerg Outlook, Chevron Corp., Richmond, Calif., Apr. 1990. 

There is a difference of opinion as to whether a chemical buyer or purchasing-research analyst should be product or division oriented. Those who favor product orientation cl aim they achieve a broader and deeper understanding of the outlook for the chemicals they buy and this leads to sound purchasing strategy. Proponents of the division orientation cl aim that the product-oriented analyst has too many chemicals to foUow (up to 100 specific chemicals in some companies with 10 to 15 as principal purchases). If, instead, division needs are paramount in the mind of the analyst, more profitable buys can be made. The weakness of this latter argument is that in multidivisional, multibillion doUar chemical companies, this division-oriented analyst may have as many chemicals to foUow as a product-oriented counterpart. 

Outlook, Vol. 9, No. 2, Teledyne Wab Chang Corp., Albany, Oieg., 1988. 

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