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.

"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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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.

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

"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

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

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.

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.

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.

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.

Gas-Particle and Granular Flow Systems: Coupled Numerical Methods and Applications breaks down complexities, details numerical methods (including basic theory, modeling and techniques in programming), and provides researchers with an introduction and starting point to each of the disciplines involved. As the modeling of gas-particle and granular flow systems is an emerging interdisciplinary field of study involving mathematics, numerical methods, computational science, and mechanical, chemical and nuclear engineering, this book provides an ideal resource for new researchers who are often intimidated by the complexities of fluid-particle, particle-particle, and particle-wall interactions in many disciplines.

"Ideas of Quantum Chemistry" shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.

"Ideas of Quantum Chemistry" has both textbook and reference work aspects. Like a textbook, the material is organized into digestible sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. An appendix on the Internet supplements this book.
Presents the widest range of quantum chemical problems covered in one book Unique structure allows material to be tailored to the specific needs of the reader Informal language facilitates the understanding of difficult topics

Quantum Systems in Physics, Chemistry and Biology, Theory, Interpretation, and Results, Volume 78, the latest release in the Advances in Quantum Chemistry series presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. It features detailed reviews written by leading international researchers.

The biggest change in the years since the first edition is the proliferation of computational chemistry programs that calculate molecular properties. McQuarrie presents step-by-step SCF calculations of a helium atom and a hydrogen molecule, in addition to including the Hartree-Fock method and post-Hartree-Fock methods.

A clear, simple, graphic-led introduction to quantum physics. Are you short of time but hungry for knowledge? This beginner's quantum physics book proves that sometimes less is more. Bold graphics and easy-to-understand explanations make it the most accessible guide to quantum physics on the market. Understanding Quantum Physics Has Never Been Easier This illuminating reference book introduces you to the greatest physicists of the 20th and 21st centuries such as Albert Einstein, Neils Bohr, Erwin Schrödinger, Richard Feynman, and more! It's the perfect gift for anyone interested in physics or science in general and life-long learners. This book about quantum physics offers you: - Simple, easy-to-understand graphics that help to convey information in a visual way - Clear, authoritative text that explains 100 key concepts - Introduction to theoretical ideas and their everyday applications This smart but powerful guide cuts through the jargon and gives you the facts in a clear, visual way. Step inside the strange and fascinating world of subatomic physics that at times seems to conflict with common sense. Unlock the mysteries of more than 100 key ideas, from quantum mechanics basics to the uncertainty principle and quantum tunnelling. Each pared-back, single-page entry demystifies the groundbreaking ideas in modern science. From Schrödinger's Cat and quantum teleportation to atoms and gravity, Simply Quantum Physics is the ultimate jargon-free overview of the subject. Whether you're a physics student or just an interested layman, this indispensable guide is packed with everything you need to quickly and easily understand the basics. Complete the Series: Part of DK Book's exciting, brand-new reference series for those who are time-poor, but keen to learn more. Discover the mysteries of more key philosophical ideas in Simply Philosophy.

Computational Phytochemistry explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, thus refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination and bioactivity testing, researchers can extract highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with, or looking to incorporate, computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites and building dereplicated phytochemical libraries. The role of high-throughput screening, spectral data for structural prediction, plant metabolomics and biosynthesis are all reviewed, before the application of computational aids for assessing bioactivities and virtual screening are discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction and application of active agents from natural products.

Designed for use in inorganic, physical, and quantum chemistry courses, this textbook includes numerous questions and problems at the end of each chapter and an Appendix with answers to most of the problems.

This book addresses the move towards quantum communications, in light of the recent technological developments on photonic crystals and their potential applications in systems. The authors present the state of the art on extensive quantum communications, the first part of the book being dedicated to the relevant theory; quantum gates such as Deutsch gates, Toffoli gates and Dedekind gates are reviewed with regards to their feasibility as electronic circuits and their implementation in systems, and a comparison is performed in parallel with conventional circuits such as FPGAs and DSPs. The specifics of quantum communication are also revealed through the entanglement and Bell states, and mathematical and physical aspects of quantum optical fibers and photonic crystals are considered in order to optimize the quantum transmissions. These concepts are linked with relevant, practical examples in the second part of the book, which presents six integrated applications for quantum communications.

Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B, presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology.

Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author's extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules.