The field of chemical reaction dynamics has made tremendous progress during the last decade or so. This is due largely to the development of many new, state-of-the-art experimental and theoretical techniques during that period. It is beneficial to present these advances, both theoretical and experimental, in a review volume (Parts I and II). The primary purpose of this review volume is to provide graduate students and experts in the field with a rather detailed picture of the current status of advanced experimental and theoretical research in chemical reaction dynamics. All chapters in these two parts have been written by world-renowned experts active in such research.

The field of chemical reaction dynamics has made tremendous progress during the last decade or so. This is due largely to the development of many new, state-of-the-art experimental and theoretical techniques during that period. It is beneficial to present these advances, both theoretical and experimental, in a review volume published in two parts (Parts I and II). The primary purpose of this review volume is to provide graduate students and experts in the field with a rather detailed picture of the current status of advanced experimental and theoretical research in chemical reaction dynamics. All chapters in these two parts have been written by world-renowned experts active in such research.

The field of chemical reaction dynamics has made tremendous progressduring the last decade or so. This is due largely to the developmentof many new, state-of-the-art experimental and theoretical techniquesduring that period. It is beneficial to present these advances, boththeoretical and experimental, in a review volume (Parts I and II).

The focus of this excellent textbook is the topic of molecular reaction dynamics. The chapters are all written by internationally recognised researchers and, from the outset, the contributors are writing with the young scientist in mind. The easy to use, stand-alone, chapters make it of value to students, teachers, and researchers alike. Subjects covered range from the more traditional topics, such as potential energy surfaces, to more advanced and rapidly developing areas, such as femtochemistry and coherent control. The coverage of reaction dynamics is very broad, so many students studying chemical physics will find elements of this text interesting and useful. Tutorials in Molecular Reaction Dynamics includes extensive references to more advanced texts and research papers, and a series of 'Study Boxes' help readers grapple with the more difficult concepts. Each chapter is thoroughly cross-referenced, helping the reader to link concepts from different branches of the subject. Worked problems are included, and each chapter concludes with a selection of problems designed to test understanding of the subjects covered. Supplementary reading material, and worked solutions to the problems, are contained on a secure website.

Recent years have seen tremendous progress in research on cold and controlled molecular collisions, both in theory and in experiment. The advent of techniques to prepare cold and ultracold molecules and ions, to store them in optical lattices or in charged quasicristalline structures, and to use them in crossed or merged beam experiments have opened many new possibilities to study the most fundamental aspects of molecular interactions. At the same time, theoretical work has made progress in tackling these problems and accurately describing quantum effects in complex systems, and in proposing viable options to control chemical reactions at ultralow energies. Through tutorials on both the theoretical and experimental aspects of research in cold and ultracold molecular collisions, this book provides advanced undergraduate students, graduate students and researchers with the foundations needed to understand this exciting field.

The concept of adiabatic electronic potential-energy surfaces, defined by the Born-Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.

Few books cover experimental and theoretical methods to characterize decomposition, combustion and detonation of energetic materials. This volume, by internationally known and major contributors to the field, is unique because it summarizes the most important recent work, what we know with confidence, and what main areas remain to be investigated. Most chapters comprise summaries of work spanning decades and contain expert commentary available nowhere else. Although energetic materials are its focus, this book provides a guide to modern methods for investigations of condensed and gas-phase reactions. Although these energetic reactions are complex and difficult to study, the work discussed here provides readers with a substantial understanding of the behavior of materials now in use, and a predictive capability for the development of new materials based on target properties.

The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

This book highlights the need for studying multi-state models analytically for understanding the physics of molecular processes. An intuitive picture about recently solved models of statistical and quantum mechanics is drawn along with presenting the methods developed to solve them. The models are relevant in the context of molecular processes taking place in gaseous phases and condensed phases, emphasized in the introduction. Chapter 1 derives the arisal of multi-state models for molecular processes from the full Hamiltonian description. The model equations are introduced and the literature review presented in short. In Chapter 2, the time-domain methods to solve Smoluchowski-based reaction-diffusion systems with single-state and two-state descriptions are discussed. Their corresponding analytical results derive new equilibrium concepts in reversible reactions and studies the effect of system and molecular parameters in condensed-phase chemical dynamics. In Chapter 3, time-domain methods to solve quantum scattering problems are developed. Along side introducing a brand new solvable model in quantum scattering, it discusses transient features of quantum two-state models. In interest with electronic transitions, a new solvable two-state model with localized non-adiabatic coupling is also presented. The book concludes by proposing the future scope of the model, thereby inviting new research in this fundamentally important and rich applicable field.​

It is widely recognized nowadays that conical intersections ofmolecular potential-energy surfaces play a key mechanistic role in thespectroscopy of polyatomic molecules, photochemistry and chemicalkinetics. This invaluable book presents a systematic exposition of thecurrent state of knowledge about conical intersections, which has beenelaborated in research papers scattered throughout the chemicalphysics literature.