"Modern Charge-Density Analysis" focuses on state-of-the-art methods and applications of electron-density analysis. It is a field traditionally associated with understanding chemical bonding and the electrostatic properties of matter. Recently, it has also been related to predictions of properties and responses of materials (having an organic, inorganic or hybrid nature as in modern materials and bio-science, and used for functional devices or biomaterials).

"Modern Charge-Density Analysis" is inherently multidisciplinary and written for chemists, physicists, crystallographers, material scientists, and biochemists alike. It serves as a useful tool for scientists already working in the field by providing them with a unified view of the multifaceted charge-density world. Additionally, this volume facilitates the understanding of scientists and PhD students planning to enter the field by acquainting them with the most significant and promising developments in this arena.

The understanding of electron density as the carrier of all the information of a multielectronic system is implicit in the theorems of density functional theory. Information theoretical based measures giving a quantitative understanding of statistical complexity of such systems is shaping up as a new area of research in chemical physics. This bookis the first monograph of its kind covering the aspects of complexity measure in atoms and molecules.

Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only possible for high-temperature and low- density systems. Although the enthalpy of a system can often be predicted to a good level of precision with this ideal gas approach, calculating the entropy contribution to the free energy is problematic, especially as the density of the system increases. This thesis contains a compact and coherent introduction of basic theoretical features. The foundations are then laid for the development of approaches suitable for calculation of condensed phase entropies on the basis of well-established quantum chemical methods. The main emphasis of this work is on realistic systems in solution, which is the most important environment for chemical synthesis. The presented results demonstrate how isolated molecular concepts typically employed in modern quantum chemistry can be extended for the accurate determination of thermodynamic properties by means of scale- transferring approaches.

The subject of this book is the solution of stiff differential equations and of differential-algebraic systems. This second edition contains new material including new numerical tests, recent progress in numerical differential-algebraic equations, and improved FORTRAN codes.

From the reviews:

"A superb book...Throughout, illuminating graphics, sketches and quotes from papers of researchers in the field add an element of easy informality and motivate the text." --MATHEMATICS TODAY

"Relativistic Methods for Chemists," written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element's chemistry.

The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation.

This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.

The conceptualization of a problem (modeling) and the computational solution of this problem (simulation), is the foundation of Computational Science. This coupled endeavor is unique in several respects. It allows practically any complex system to be analyzed with predictive capability by invoking the multiscale paradigm linking unit-process models at lower length (or time) scales where fundamental principles have been established to calculations at the system level.

The community of multiscale materials modeling has evolved into a multidisciplinary group with a number of identified problem areas of interest. Sidney Yip and Tomas Diaz De La Rubia, the editors of this volume, have gathered 18 contributions that showcase the conceptual advantages of modeling which, coupled with the unprecedented computing power through simulations, allow scientists to tackle the formibable problems of our society, such as the search for hydrocarbons, understanding the structure of a virus, or the intersection between simulations and real data in extreme environments.

Scientific Modeling and Simulations advocates the scientific virtues of modeling and simulation, and also encourages the cross fertilization between communities, exploitations of high-performance computing, and experiment-simulation synergies.

The contents of this book were previously published in Scientific Modeling and Simulations, Vol 15, No. 1-3, 2008.

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Self-propelled objects (particles, droplets) are autonomous agents that can convert energy from the environment into motion. These motions include nonlinear behaviour such as oscillations, synchronization, bifurcation, and pattern formation. In recent years, there has been much interest in self-propelled objects for their potential role in mass transport or their use as carriers in confined spaces. An improved understanding of self-organized motion has even allowed researchers to design objects for specific motion. This book gives an overview of the principles of self-propelled motion in chemical objects (particles, droplets) far from their thermodynamic equilibrium, at various spatial scales. Theoretical aspects, the characteristics of the motion and the design procedures of such systems are discussed from the viewpoint of nonlinear dynamics and examples of applications for these nonlinear systems are provided. This book is suitable for researchers and graduate students interested in physical and theoretical chemistry as well as soft matter.

'Clary's account makes for fascinating reading, not least because of its clear style and copious citation of primary sources and original scientific articles. The author provides a compelling narrative of ... Schroedinger's departure in 1933 from a highly eminent position at the University of Berlin to a precarious, untenured position at Magdalen College ... with political and scientific considerations deftly woven together.' [Read Full Review]ScienceErwin Schroedinger was one of the greatest scientists of all time but it is not widely known that he was a Fellow at Magdalen College, Oxford in the 1930s. This book is an authoritative account of Schroedinger's time in Oxford by Sir David Clary, an expert on quantum chemistry and a former President of Magdalen College, who describes Schroedinger's remarkable life and scientific contributions in a language that can be understood by all. Through access to many unpublished manuscripts, the author reveals in unprecedented detail the events leading up to Schroedinger's sudden departure from Berlin in 1933, his arrival in Oxford and award of the Nobel Prize, his dramatic escape from the Nazis in Austria to return to Oxford, and his urgent flight from Belgium to Dublin at the start of the Second World War.The book presents many acute observations from Schroedinger's wife Anny and his daughter Ruth, who was born in Oxford and became an acquaintance of the author in the last years of her life. It also includes a remarkable letter sent to Schroedinger in Oxford from Adolf Hitler, thanking him for his services to the state as a professor in Berlin. Schroedinger's intense interactions with other great scientists who were also refugees during this period, including Albert Einstein and Max Born, are examined in the context of the chaotic political atmosphere of the time. Fascinating anecdotes of how this flamboyant Austrian scientist interacted with the President and Fellows of a highly traditional Oxford College in the 1930s are a novel feature of the book.A gripping and intimate narrative of one of the most colourful scientists in history, Schroedinger in Oxford explains how his revolutionary breakthrough in quantum mechanics has become such a central feature in 21st century science.

Das Werk gibt eine in sich geschlossene einfuhrende Darstellung der Grundlagen und Methoden zur theoretischen Beschreibung molekularer Strukturen und Prozesse sowie ihrer Anwendung auf Probleme der Chemie. Neben den traditionellen Kerngebieten Quantenchemie und Reaktionsdynamik werden Verfahren zur Modellbildung, praktischen Berechnung bzw. Computersimulation komplexer molekularer Systeme behandelt. Der Umfang ist so gefasst, dass damit der Stoff nicht nur fur einen Basiskurs Theoretische Chemie im Rahmen der Chemieausbildung, sondern auch fur anschliessende vertiefende Studien zur Verfugung steht. Anschlussstellen fur den Einstieg in die aktuelle Forschung und fur den Einsatz theoretisch-chemischer Methoden in Nachbargebieten (Molekulspektroskopie, Biochemie u. a.) werden aufgezeigt.

Considers that Napoleon's 1812 Russian campaign may have failed because cold temperatures caused his army's tin buttons to disintegrate, identifying other important moments and traditions in history that were influenced by molecular properties. Reprint. 25,000 first printing.

"Quantum Chemistry" is the course material of a European Summer School in Quantum Chemistry, organized by Bj-rn O. Roos. It consists of lectures by outstanding scientists who participate in the education of students and young scientists. The book has a wider appeal as additional reading for University courses. Contents: P.-A. Malmquist: Mathematical Tools in Quantum Chemistry J. Olsen: The Method of Second Quantization P.R. Taylor: Molecular Symmetry and Quantum Chemistry B.O. Roos: The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory P.E.M. Siegbahn: The Configuration Interaction Method T. Helgaker: Optimization of Minima and Saddle Points P.R. Taylor: Accurate Calculations and Calibration U. Wahlgren: Effective Core Potential Method

Published in three volumes, this comprehensive reference work brings together in a single source for the first time, a detailed presentation of the most important theoretical concepts and methods for the study of molecules and molecular systems.

The logical format of the Handbook allows the reader to progress from the foundations of the field to the most important and exciting areas of current research. Edited and written by an outstanding international team, and containing over 100 articles written by more than 50 contributors, it will be invaluable for both the expert researcher and the graduate student or postdoctoral worker active in any of the broad range of fields where these concepts and methods are important.

Comprises three themed volumes:

• Fundamentals
• Molecular Electronic Structure
• Molecules in the Physico-Chemical Environment: Spectroscopy, Dynamics and Bulk Properties
• Presents detailed articles covering the key topics, presented in a didactic manner
• Focuses both on theory and the relation of experiment to theory

Volume 1, Fundamentals presents the foundations of molecular physics and quantum chemistry. It consists of 7 parts arranged as follows:-

Part 1 Introduction

Part 2 Elements of Quantum Mechanics

Part 3 Orbital Models for Atomic, Molecular and Crystal Structure

Part 4 Symmetry Groups and Molecular Structure

Part 5 Second Quantization and Many-Body Methods

Part 6 Approximate Separation of Electronic and Nuclear Motion

Part 7 Quantum Electrodynamics of Atoms and Molecules

The central problem of molecular physics and quantum chemistry is the description of atomic and molecular electronic structure. The development of appropriate models for the description of the effects of electron

correlation and of relativity are key components of the analysis. Volume 2, Molecular Electronic Structure, addresses these topics, and consists of 7 parts arranged as follows:

Part 1 Approximation methods

Part 2 Orbital Models and Generalized Product Functions

Part 3 Electron correlation

Part 4 Relativistic molecular electronic structure

Part 5 Electronic structure of large molecules

Part 6 Computational quantum chemistry

Part 7 Visualization and interpretation of molecular electronic structure

In reality no molecular system exists in isolation. Molecules interact with other atoms and molecules, and with their environment. Volume 3, Molecules in the Physico-Chemical Environment - Spectroscopy, Dynamics and Bulk Properties, consists of 7 parts arranged as follows:-

Part 1 Response theory and propagator methods

Part 2 Interactions between molecules

Part 3 Molecules in different environments

Part 4 Molecular Electronic spectra

Part 5 Atomic Spectroscopy and Molecular Vibration-Rotation Spectroscopy

Part 6 Molecular dynamics and dynamical processes

Part 7 Bulk properties

This textbook presents basic and advanced computational physics in a very didactic style. It contains very-well-presented and simple mathematical descriptions of many of the most important algorithms used in computational physics. The first part of the book discusses the basic numerical methods. The second part concentrates on simulation of classical and quantum systems. Several classes of integration methods are discussed including not only the standard Euler and Runge Kutta method but also multi-step methods and the class of Verlet methods, which is introduced by studying the motion in Liouville space. A general chapter on the numerical treatment of differential equations provides methods of finite differences, finite volumes, finite elements and boundary elements together with spectral methods and weighted residual based methods. The book gives simple but non trivial examples from a broad range of physical topics trying to give the reader insight into not only the numerical treatment but also simulated problems. Different methods are compared with regard to their stability and efficiency. The exercises in the book are realised as computer experiments.

This definitive reference consolidates current knowledge on dihydrogen bonding, emphasizing its role in organizing interactions in different chemical reactions and molecular aggregations. After an overview, it analyzes the differences between dihydrogen bonds, classical hydrogen bonds, and covalent bonds. It describes dihydrogen bonds as intermediates in intramolecular and intermolecular proton transfer reactions. It describes dihydrogen bonding in the solid-state, the gas phase, and in solution. This is the premier reference for physical chemists, biochemists, biophysicists, and chemical engineers.

The latest volume in this series for organic chemists in industry presents critical discussions of widely used organic reactions or particular phases of a reaction. The material is treated from a preparative viewpoint, with emphasis on limitations, interfering influences, effects of structure and the selection of experimental techniques. The work includes tables that contain all possible examples of the reaction under consideration. Detailed procedures illustrate the significant modifications of each method.

This brilliant text, a completely original manifesto, covers quantum mechanics from a time-dependent perspective in a unified way from beginning to end. Intended for upper-level undergraduate and graduate courses in quantum mechanics, this text will change the way people think about and teach about quantum mechanics in chemistry and physics departments.

Designed for science students, this book provides an introduction to atomic and molecular structure and bonding. Following two initial chapters on atomic structure and the electronic properties of atoms and molecules, the book is largely organized according to molecule size, moving from an examination of diatomic molecules in Chapter Three to the infinitely large atomic clusters in Chapter Six.

QuickStudy Chemistry Flash Cards contain 1,000 cards and covers:

elements, symbols & names

families of elements

ion names & formulas

compound names & formulas

molecular geometries

and much more

In simple language, without mathematics, this book explains the strange and exciting ideas that make the subatomic world so different from the world of the every day. It offers the general reader access to one of the greatest discoveries in the history of physics and one of the oustanding intellectual achievements of the twentieth century.

The first book to cover conceptual quantum chemistry, "Atomic Charges, Bond Properties, and Molecular Energies" deftly explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies, which are relevant in reactivity problems. This unique first-hand, self-contained presentation develops relatively uncomplicated but physically meaningful approaches to molecular properties by providing derivations of all the required formulas from scratch, developed in Professor Fliszar's laboratory. This book is vitally relevant to organic- and biochemists, molecular biologists, materials scientists, and nanoscientists.

Molecular Physical Chemistry: A Concise Introduction focuses on two main aspects of physical chemistry: thermodynamics and reaction dynamics. By looking at the properties of the atoms and molecules that constitute matter, it makes use of results from modern experiments conducted on small numbers of molecules. These molecular properties allow the behaviour of larger groups of molecules to be predicted. This is in contrast to conventional approaches which are based upon how the subjects have developed historically. It attempts to show how some basic concepts can be easily applied to give verifiable results in simple systems before extending them to more complicated scenarios. The text is intended as an aid to understanding these central topics of physical chemistry, rather than an introduction to them, and some familiarity with them is assumed throughout. Worked examples and problems are given at the end of each chapter. Molecular Physical Chemistry: A Concise Introduction will be welcomed by graduate and advanced undergraduate students, as well as lecturers. Upon completion of this book the reader will see its subject matter as an integral part of their whole approach to chemistry. "Professor McLauchlin is certainly owed a debt of gratitude by the chemical community for this effort to bring enjoyment and understanding to the future generation. It will be interesting to see if this experiment helps students replace the fear of physical chemistry by an appreciation of its power and beauty." Professor William Klemperer, University of Harvard

Die Theoretische Chemie hat eine zweihundert Jahre alte Tradition in der Chemie. Zu Anfang des 19. Jahrhunderts, als die Chemie sich als eigenstandige Wissenschaft zu etablieren begann, erschienen ein- oder mehrbandige Werke zur Theoretischen Chemie. Das vorliegende Werk basiert auf einem Genealogie-Projekt des Autors, stellt gewissermassen ein Who is who der Theoretischen Chemie dar und beschreibt ihre Entwicklung in Deutschland in den letzten 200 Jahren.