Remarks and Perspectives

Abragam, A. and Bleaney, B. (1986) Electron Paramagnetic Resonance of Transition Ions, Dover. 

Chibotaru, L.F. (2013) Advances in Chemical Physics, John Wiley Sons, Inc., Hoboken, NJ, p. 397. 

Gatteschi, D., Sessoli, R. and Villain, J. (2006) Molecular Nanomagnets, Oxford University Press, New York, p. 72. 

Pedersen, K.S., Ungur, L., Sigrist, M., Sundt, A., Schau-Magnussen, M., 

Zoppellaro, G., Graf, M.J., Galan-Mascaros, J.R., Fuhr, O., Brink, 

The ultimate goals of the methods described in Section IV fall in the understanding of structure-activity relationships and the discovery of new molecules. SAR is an inherent part of the derivation of the models, whereas the virtual screening of databases against the models not only serves as a means of validation but also provides candidates with a better chance (compared to random selection) of having the desired property. 

The development of new descriptors, modified versions of established methods, or the creation of new approaches is constantly evolving in the scientific community, not only in the molecular modeling field but also in the analysis, mining, and processing of the chemical information. 

All of the computational methods presented here have been used in connection with food or food-related components, and they can potentially be applied to other areas in food chemistry. 

The better mechanistic pathways for the property response are understood, then the more suited methods will become in analyzing the very 

The authors are thankful to Dr. Terry Peppard (Robertet Flavors, Inc.) for valuable discussions and for proof reading this book chapter. This work was supported by the State of Florida, Executive Officer of the Governor s Office of Tourism Trade and Economic Development. We thank OpenEye Scientific Software for providing OMEGA, ROCS, FRED, and VIDA programs. 

This article has considered quantum mechanical studies of systems of relevance for atmospherical chemistry, illustrating both intramolecular and intermolecular features and pointing out the role of different theoretical approaches. 

Collaborations on these researches with Drs M. Bartolomei, A.C.R Bitencourt, 

Carmona-Novillo and M. Ragni are gratefully acknowledged. This research is supported by FIRB and PRIN grants from the Italian Ministry for University and Scientific and Technological Research, and by AST 

Bartolomei, J. Campos-Martinez, M.I. Hernandez, R. Hemandez-Lamoneda, Mol. Phys. 102 (2004) 2323. 

Bussery, S.Ya. Umanskii, M. Aubert-Frecon, O. Bouty, /. Chem. Phys. 101 (1994) 416  

Most processes for oxidation reactions require a catalytic stage, which represents often the critical step in which either biological or chemical oxidation can be applied. Owing to the simple, one-step synthesis commonly allowed by chemical catalysis, this latter process seems to be preferable in the case of similar space-time 

However, as the discussed aerobic oxidation of glucose teaches, a deep investigation on different alternatives must be performed, and the choice should be made after a critical comparison until few decades ago, noble metal catalysis was scarcely considered due to the cost of the catalyst and many prejudices. 

Other interesting targets for applications of catalytic oxidation of sugars may include the synthesis of free gluconic acid [23] and antiscaling polycarboxylated sugar [26-28]. 

Long-term perspectives for extending the market of sugars include fuel cell energy production [3]. However, in the absence of electrochemical processes 

United States Department of Agriculture (November 2011) Sugar World Markets and Trade. 

Finally, further research effort is worth being made on materials for recording optically switchable diffraction gratings. Optical control of optical properties, such as the diffraetion, is not only academic curiosity but required for the 

CHAPTER 11 TUNABLE DIFFRACTION GRATINGS BASED ON AZO MATERIALS 

Zhao Y. 2001. Azobenzene containing thermoplastic elastomers coupling mechan ical and optical effects. Macromolecules 34 9032 9038. 

Zhao Y. 2002. Azobenzene elastomers for mechanically tunable diffraction gratings. Macromolecules 35 9657 9664. 

Breiner T, Kreger K, Hagen R, Haeckel M, Kador L, Mueller AHE, Krame EJ, Schmidt HW. 2007. Blends of poly(methacrylate) block copol5nners with photoaddressable segments. Macromolecules 40 2100 2108. 

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FINAL REMARKS AND PERSPECTIVES OF A CONTINUOUSLY CHANGING MARKET... 

V. Concluding Remarks and Perspective on Further Investigative Work.470... 

V. CONCLUDING REMARKS AND PERSPECTIVE ON FURTHER INVESTIGATIVE WORK... 

Contents I. Introduction 34 II. Molecular Descriptors and Physicochemical Properties 36 III. Molecular Databases and Chemical Space 37 IV. Chemoinformatics in Food Chemistry 40 V. Examples of Molecular Similarity, Pharmacophore Modeling, Molecular Docking, and QSAR in Food or Food-Related Components 43 A. Molecular similarity 43 B. Pharmacophore model 47 C. QSAR and QSPR 48 D. Molecular docking 49 VI. Concluding Remarks and Perspectives 52 Acknowledgments 53 References 53... 

This paper is thus organized as follows. In the next section, our assiunptions on the failure rate modeling and the inclusion of effective age in the failure density will be presented. Section 3 is then devoted to the adaptation of effective age models to account for the concepts of elasticity and inescapability of aging that were introduced here above. The proposed model for imperfect maintenance is next illustrated on a numerical apphcation. Some concluding remarks and perspectives are finally provided. 

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