Algebraic Theory of Molecules presents a fresh look at the mathematics of wave functions that provide the theoretical underpinnings of molecular spectroscopy. Written by renowned authorities in the field, the book demonstrates the advantages of algebraic theory over the more conventional geometric approach to developing the formal quantum mechanics inherent in molecular spectroscopy. Many examples are provided that compare the algebraic and geometric methods, illustrating the relationship between the algebraic approach and current experiments. The authors develop their presentation...

Quantum Mechanics in Chemistry combines both introductory and modern q uantum chemistry in a single volume. Unlike similar books, which conce ntrate on quantum physics and provide only brief examples of chemical applications, this unique work focuses on the topics a chemist needs t o know. It provides an introduction to the fundamentals of quantum mec hanics as they apply to chemistry, then moves on to the more modern as pects of the field, which are very important in industry and are not e mphasized in any other book. It also includes introductions to molecul ar spectroscopy, chemical...

Historically, science has sought to reduce complex problems to their simplest components, but more recently it has recognized the merit of studying complex phenomena in situ. Fractal geometry is one such appealing approach, and this book discusses its application to complex problems in molecular biophysics. The book provides a detailed, unified treatment of fractal aspects of protein and structure dynamics, fractal reaction kinetics in biochemical systems, sequence correlations in DNA and proteins, and descriptors of chaos in enzymatic systems. In an area that has been slow to acknowledge the...

This book covers important new developments of the last five years in the area of cluster chemistry, presenting an excellent view of the successes and shortcomings of both current state-of-the-art theory and experiment. Each chapter, contributed by a leading expert, places heavy emphasis on theory without which the detailed analysis of the spectroscopic and kinetic results would be compromised. The cluster reactions reviewed in this work include electron and proton transfer reactions, hot atom reactions, vibrational predissociation, radical reactions, and ionic reactions. Some of the theories...

Because of the importance of the hydrogen bond, there have been scores of insights gained about its fundamental nature by quantum chemical computations over the years. Such methods can probe subtle characteristics of the electronic structure and examine regions of the potential energy surface that are simply not accessible by experimental means. The maturation of the techniques, codes, and computer hardware have permitted calculations of unprecedented reliability and rivaling the accuracy of experimental data.
This book strives first toward an appreciation of the power of quantum...

Hydrogen bonds range from the very strong, comparable with covalent bonds, to the very weak, comparable with van der Waals forces. Most hydrogen bonds are weak attractions with a binding strength about one-tenth of that of a normal covalent bond. Nevertheless, they are very important. Without them, all wooden structures would collapse, cement would crumble, oceans would vaporize, and all living things would disintegrate into inanimate matter.
An easy-to-read supplement to the often brief descriptions of hydrogen bonding found in most undergraduate chemistry and molecular biology...

Just a few decades ago, chemical oscillations were thought to be exotic reactions of only theoretical interest. Now known to govern an array of physical and biological processes, including the regulation of the heart, these oscillations are being studied by a diverse group across the sciences. This book is the first introduction to nonlinear chemical dynamics written specifically for chemists. It covers oscillating reactions, chaos, and chemical pattern formation, and includes numerous practical suggestions on reactor design, data analysis, and computer simulations. Assuming only an...

Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The...

The authors' goal is the presentation of the three major areas of phys ical chemistry: molecular structure, the equilibrium properties of sys tems, and the kinetics of transformations of systems. The theoretical foundations of these subjects are, respectively, quantum mechanics, th ermodynamics and equilibrium statistical mechanics, and chemical kinet ics and kinetic theory. These theories, firmly based on experimental f indings, constitute the structure required for the understanding of pa st accomplishments and the basis for recognition and development of si gnificant new areas in physical...

High-temperature materials is a fast-moving research area with numerous practical applications. Materials that can withstand extremely high temperatures and extreme environments are generating considerable attention worldwide; however, designing materials that have low densities, elevated melting temperatures, oxidation resistance, creep resistance, and intrinsic toughness encompass some of the most challenging problems in materials science.

The current search for high-temperature materials is largely based on traditional, trial-and-error experimental methods which are costly and...