Theoretical Chemistry: Advances and Perspectives, Volume 3 compiles studies that review all aspects of theoretical chemistry. This book begins by discussing the developments which have made the ab initio investigation of molecular ions feasible, followed by a treatment on classical equilibrium thermodynamics. The significant structure theory of liquids, structure of fluid 4He by means of zero and nonzero temperatures, and radial distribution function are also considered. This volume concludes with a description on various types of proton transfer reactions in water, explaining how the great speed of such reactions are intimately associated with the unusual hydrogen-bond structure that characterizes liquid water. This publication is valuable to theoretical chemists and students concerned with the mathematical description of chemistry.

Theoretical Chemistry: Advances and Perspectives, Volume 1 analyzes all aspects of theoretical chemistry. This volume describes the statistical techniques for studying the nonequilibrium behavior of physical systems, followed by a discussion on the theory of optical activity. The interactions of inert gas molecules at large separations and conformal theory of solutions are also reviewed. This book likewise covers the application of the Hartree-Fock approximation to solids. Other topics include the line of sight interaction model, calculation of long-range interaction coefficients, perturbation expansion, common M-fluid theories, and classical Madelung sums. This publication is intended for researchers and practitioners of disciplines related to theoretical chemistry.

Theoretical Chemistry: Advances and Perspectives, Volume 2 covers all aspects of theoretical chemistry. This book reviews the techniques that have been proven successful in the study of interatomic potentials in order to describe the interactions between complex molecules. The ground state properties of the interacting electron gas when a magnetic field is present are also elaborated, followed by a discussion on the Gellman-Brueckner-Macke theory of the correlation energy that has applications in atomic and molecular systems. This volume considers the instability of the Hartree-Fock ground state in a magnetic field and very high magnetic fields that are pertinent to the structure of matter in collapsed stellar objects. The electron-hole plasma in certain highly-doped semiconductors and many-electron correlation problem are likewise included. This publication is a good reference for students and researchers conducting work on the mathematical description of chemistry.

Theoretical Chemistry: Theory of Scattering: Papers in Honor of Henry Eyring, Volume 6, Part B covers the aspects of the theory of scattering. The book discusses nonadiabatic molecular collisions; the applications of the surprisal theory; and the quantum theory of atomic collisions in intense laser fields. The text also describes the statistical methods in scattering. Chemists, physicists, people involved in the study of the theory of scattering, and students taking related courses will find the book useful.

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Padé transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Compiled by the leading international researchers in quantum and theoretical chemistry - Highlights the important, interdisciplinary developments

When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow. What has since come to be known as computational chemistry was just beginning. There followed a long period in which the fundamental theory of the "golden age" (1925-1935) was extended and refined and in which the dreams of the early practitioners were gradually turned into hard arithmetic reality. As a still-computing survivor from the early postwar days now enjoying the benefits of unbelievably improved hardware, I am glad to contribute a foreword to this series and to have the opportunity of providing a little historical perspective. After the Brunsviga came the electromechanical machines of the late 1940s and early 1950s, and a great reduction in the burden of calculating molecular wavefunctions. We were now happy. At least for systems con taining a few electrons it was possible to make fully ab initio calculations, even though semiempirical models remained indispensable for most molecules of everyday interest. The 1950 papers of Hall and of Roothaan represented an important milestone along the road to larger-scale non empirical calculations, extending the prewar work of Hartree and Fock from many-electron atoms to many-electron molecules-and thus into "real chemistry.

A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.

This book provides a wide-ranging and up-to-date description of state-of-the-art computational methodologies in chemistry and chemical engineering. It displays a representative mix of topics on the computation and modeling of chemical systems of all sizes, from the very small (atomic) to the very large (industrial). The book constitutes an excellent overview for graduate students as well as a critical update for researchers.

"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.