Bøger i Understanding Chemical Reactivity serien

Entropy and entropy generation play essential roles in our understanding of many diverse phenomena ranging from cosmology to biology.

For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formation has at his disposal a wide selection of theoretical approaches, differing in the range of app- cability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semiempirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in studies of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it difficult for a scientist not well versed in the language of quantum theory to identify the method most adequate for his research needs.

The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.

Molecular chirality is one of the fundamental aspects of chemistry. In particular, new developments in a branch of topology, called knot theory, as well as in various branches of discrete mathematics, have led to a novel perspective on the topological aspects of molecular chirality.

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.

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. Molecular similarity and molecular reactivity are strongly related.

Hydrogen bonds represent type of molecular interaction that determines the structure and function of a large variety of molecular systems.

Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties.

Hydrogen bonds represent type of molecular interaction that determines the structure and function of a large variety of molecular systems.

Recent evolution has split Rydberg spectroscopy into two apparently distinct fields: the one concerns the low (n=3-5) Rydberg states, the other the very high (typically n>150) Rydberg states.

The escape from metastable states via noise-assisted hopping and/or tunneling is pivotal to many scientific disciplines. This title surveys developments in the rate theory of both equilibrium and nonequilibrium processes.

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.

Molecular chirality is one of the fundamental aspects of chemistry. In particular, new developments in a branch of topology, called knot theory, as well as in various branches of discrete mathematics, have led to a novel perspective on the topological aspects of molecular chirality.

This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions. The importance of getting a good understanding of surrounding media effects on chemical reacting system is difficult to overestimate.

Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties.

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.

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.

This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions. The importance of getting a good understanding of surrounding media effects on chemical reacting system is difficult to overestimate.

Nuclear Magnetic Resonance Probes of Molecular Dynamics describes the theoretical basis and experimental techniques that make modern NMR spectroscopy a powerful and flexible tool for probing molecular dynamics in chemical, physical, and biochemical systems.

The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.