"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!"Paul von Rague Schle...

Eine Frau erwacht an einem einsamen Strand, verletzt und ohne jede Erinnerung. Zum Glück wird sie von vier Fremden gefunden, die sich um sie kümmern wollen, bis es ihr gut genug geht, um die Insel wieder zu verlassen. Doch irgendetwas scheinen die zwei Männer und zwei Frauen zu verbergen - was wissen sie wirklich über ihren Schützling? Zeitgleich sucht man in London verzweifelt nach einer jungen Mutter und Ehefrau, die am helllichten Tag spurlos verschwunden ist. Stück für Stück lassen die...

Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

This book provides fundamental knowledge in the fields of attosecond science and free electron lasers, based on the insight that the further development of both disciplines can greatly benefit from mutual exposure and interaction between the two communities.With respect to the interaction of high intensity lasers with matter, it covers ultrafast lasers, high-harmonic generation, attosecond pulse generation and characterization. Other chapters review strong-field physics, free electr...

This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summar...

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost. This book is the first graduate-level text on the concepts and applications of TDDFT...

Kinetics and Dynamics of Elementary Gas Reactions surveys the state of modern knowledge on elementary gas reactions to understand natural phenomena in terms of molecular behavior. Part 1 of this book describes the theoretical and conceptual background of elementary gas-phase reactions, emphasizing the assumptions and limitations of each theoretical approach, as well as its strengths. In Part 2, selected experimental results are considered to demonstrate the scope of present day techniques ...

This monograph acts as a benchmark to current achievements in the field of Computer Coupling of Phase Diagrams and Thermochemistry, often called CALPHAD which is an acronym for Computer CALculation of PHAse Diagrams. It also acts as a guide to both the basic background of the subject area and the cutting edge of the topic, combining comprehensive discussions of the underlying physical principles of the CALPHAD method with detailed descriptions of their application to real complex multi-com...

By year 1911 radioactivity had been discovered for over a decade, but its origin remained a mystery. Rutherford's discovery of the nucleus and the subsequent discovery of the neutron by Chadwick started the field of subatomic physics — a quest for understanding the fundamental constituents of matter.This book reviews the important achievements in subatomic physics in the past century. The chapters are divided into two parts: nuclear physics and particle physics. Written by renowned authors...

This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry."Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous...

The book is based on the lectures delivered at the XCIII Session of the École de Physique des Houches, held in August, 2009. The aim of the event was to familiarize the new generation of PhD students and postdoctoral fellows with the principles and methods of modern lattice field theory, which aims to resolve fundamental, non-perturbative questions about QCD without uncontrolled approximations. The emphasis of the book is on the theoretical developments that have shaped the field in the la...

Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little b...