First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchne...

“Ionic liquids will never find application in industry”, “I don’t understand this fad for ionic liquids” and “there is no widespread interest in these systems” are just three of quotes from the reports of referees for research proposals that I have received over the years. I wonder what these people think today. There are currently at least nine large-scale industrial uses of ionic liquids, including, we now rec- nise, the production of ?-Caprolactam (a monomer for the production of nylon-...

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientif...

THE textbook on organometallic chemistry. Comprehensive and up-to-date, the German original is already a classic, making this third completely revised and updated English edition a must for graduate students and lecturers in chemistry, inorganic chemists, chemists working with/on organometallics, bioinorganic chemists, complex chemists, and libraries. Over one third of the chapters have been expanded to incorporate developments since the previous editions, while the chapter on organometall...

Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies and geometries...

Covering the gap between basic textbooks and over-specialized scientific publications, this is the first reference available to describe this interdisciplinary topic for PhD students and scientists starting in the field.The result is an introductory description providing suitable practical examples of the basic methods used to study tautomeric processes, as well as the theories describing the tautomerism and proton transfer phenomena. It also includes different spectroscopic method...

Organic chemistry is a core part of the chemistry curricula, and advanced levels texts often obscure the essential framework underlying and uniting the vast numbers of reactions as a result of the high level of detail presented. The material in this book is condensed into a manageable text of 350 pages and presented in a clear and logical fashion, focusing purely on the basics of the subject without going through exhaustive detail or repetitive examples. The book aims to bridge the gap bet...

The updated and much expanded 3e of the Handbook of Radioactivity Analysis is an authoritative reference providing the principles, practical techniques, and procedures for the accurate measurement of radioactivity from the very low levels encountered in the environment to higher levels measured in radioisotope research, clinical laboratories, biological sciences, radionuclide standardization, nuclear medicine, nuclear power, and fuel cycle facilities and in the implementation of nuclear fo...

In his thesis, Matthias Junk takes an innovative approach to assess the local structure and dynamics of biological and synthetic amphiphilic macromolecules capable of transporting small molecules. Replacing the latter with stable radicals, he uses state-of-the-art electron paramagnetic resonance (EPR) spectroscopy to describe the highly relevant transport function from the viewpoint of the guest molecules. Such, he demonstrates that the functional structure of human serum albumin in soluti...

This volume describes the application of fluorescence spectroscopy in polymer research. The first chapters outline the basic principles of the conformational and dynamic behavior of polymers and review the problems of polymer self-assembly. Subsequent chapters introduce the theoretical principles of advanced fluorescence methods and typical examples of their application in polymer science. The book closes with several reviews of various fluorescence applications for studying specific aspec...

"Kinetics and Dynamics" on molecular modeling of dynamic processes opens with an introductory overview before discussing approaches to reactivity of small systems in the gas phase. Then it examines studies of systems of increasing complexity up to the dynamics of DNA. This title has interdisciplinary character presenting wherever possible an interplay between the theory and the experiment. It provides basic information as well as the details of theory and examples of its application to exp...

Block Copolymer Surfactant Mixtures in Aqueous Solution: Can we Achieve Size and Shape Control by Co-Micellization?, by Thomas Hellweg; Non-ionic Thermoresponsive Polymers in Water, by Vladimir Aseyev, Heikki Tenhu and Françoise Winnik; From Coordination Polymers to Hierarchical Self-Assembled Structures, by Yun Yan, Arie de Keizer, Martien A. Cohen Stuart and Nicolaas A. M. Besseling; Processes of Ordered Structure Formation in Polypeptide Thin Film Solutions, by Ioan Botiz, Helmut Schlaa...