Theoretical developments in the surface physics and chemistry of transition metal compounds can be of paramount importance in catalysis, electronic devices, corrosion, etc. in this book, a unified survey of the most important methods in theoretical chemistry applied to reactions and processes that occur on transition metal surfaces is presented together with a discussion of their advantages and limitations. Theoretical modelling of chemisorption, diffusion, desorption, effect of promoters, formation of absorbed intermediates, surface reconstruction, segregation of impurities, etc, are...

In the study of various phenomena in nature, the concept of similarity plays a fundamental role. Chemistry is no exception; the similarity of molecules, both in their physical properties and in their chemical reactions, provides a basis for their classification, characterization, and scientific description. Ultimately, the recognition and analysis of molecular similarities serve as the basis of an understanding of molecular structures and properties, and rep- resent the first steps in the development of theoretical models explaining chemical behavior. In this role, molecular similarity is the...

Hydrogen bonds represent type of molecular interaction that determines the structure and function of a large variety of molecular systems. The elementary dynamics of hydrogen bonds and related proton transfer reactions, both occurring in the ultra fast time domain between 10^-14 and 10^-11s, form a research topic of high current interest.
In this book addressing scientists and graduate students in physics, chemistry and biology, the ultra fast dynamics of hydrogen bonds and proton transfer in the condensed phase are reviewed by leading scientists, documenting the state...

Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of "solvation" has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent.

The main machinery...

Under the auspices of the Euromech Committee, the Fifth European Turbulence Conference was held in Siena on 5-8 July 1994. Following the previous ETC meeting in Lyon (1986), Berlin (1988), Stockholm (1990) and Delft (1992), the Fifth ETC was aimed at providing a review of the fundamental aspects of turbulence from a theoretical, numerical and experimental point of view. In the magnificent town of Siena, more than 250 scientists from all over the world, spent four days discussing new ideas on turbulence. As a research worker in the field of turbulence, I must say that the works presented at...

In essence, this text is written as a challenge to others, to discover significant uses for Cayley number algebra in physics. I freely admit that though the reading of some sections would benefit from previous experience of certain topics in physics - particularly relativity and electromagnetism - generally the mathematics is not sophisticated. In fact, the mathematically sophisticated reader, may well find that in many places, the rather deliberate progress too slow for their liking. This text had its origin in a 90-minute lecture on complex numbers given by the author to prospective...

A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well as in fundamental understanding of the factors that control the activity of biological systems. Structural and biochemical st- ies have yielded major insights about the action of biological molecules and the mechanism of enzymatic reactions. However it is not entirely clear how to use this - portant...

Entropy and entropy generation play essential roles in our understanding of many diverse phenomena ranging from cosmology to biology. Their importance is manifest in areas of immediate practical interest such as the provision of global energy as well as in others of a more fundamental flavour such as the source of order and complexity in nature. They also form the basis of most modern formulations of both equilibrium and nonequilibrium thermodynamics. Today much progress is being made in our understanding of entropy and entropy generation in both fundamental aspects and application to...

The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its...

The theoretical chemist is accustomed to judging the success of a theoretical prediction according to how well it agrees with an experimental measurement. Since the object of theory is the prediction of the results of experiment, that would appear to be an entirely satisfactory state ofaffairs. However, ifit is true that "the underlying physicallaws ...for the whole ofchemistryare ...completely known" (1), thenit shouldbepossible,atleastinprinciple, topredict theresults of experiment moreaccurately than they canbe measured. Ifthe theoreticalchemist could obtain exact solutions ofthe...