Single Molecular Machines and Motors brings together different approaches and strategies to design, synthesize and study single molecular machines and motors in a multidisciplinary way. Written by leading international experts, this book summarizes the advances in the field through a number of disciplines. Some contributions describe molecular chemistry such as organic, aromatics, and coordination chemistry while others address theoretical chemistry in a predictive way or through post-experimental modelling. Experimental physics with extensive use of scanning probe microscopy (STM and AFM) is discussed for examining one single molecule. This book is aimed at those who are interested in the rapidly growing field of molecular machines and motors acting and studied at the single-molecule scale. The goal of the authors and editors is to provide the reader with an up-to-date summary while also offering future perspectives on the field.

Written by two of the world's leading researchers in the field, this is a systematic introduction to the fundamental principles of coherent control, and to the underlying physics and chemistry.
This fully updated second edition is enhanced by 80% and covers the latest techniques and applications, including nanostructures, attosecond processes, optical control of chirality, and weak and strong field quantum control. Developments and challenges in decoherence-sensitive condensed phase control as well as in bimolecular control are clearly described.
Indispensable for atomic, molecular and chemical physicists, physical chemists, materials scientists and nanotechnologists.

By incorporating biologically-inspired functions into ICT, various types of new-generation information and communication systems can be created. Just some example of areas already benefiting from such design inspiration are network architectures, information processing, molecular communication, and complex network modeling for solving real world-problems. This book provides the theoretical basis for understanding these developments and explains their practical applications. Highlighted inserts appears throughout to help readers to understand the very latest topics in these emerging research fields. The book ends with a more philosophical discussion on how new ICT solutions can be found by looking at analogous systems in biology. This new way of thinking may help researchers and practitioners to apply innovative ideas in developing next-generation technologies.

Molecular similarity has always been an important conceptual tool of chemists, yet systematic approaches to molecular similarity problems have only recently been recognized as a major contributor to our understanding of molecular properties. Advanced approaches to molecular similarity analysis have their foundation in quantum similarity measures, and are important direct or indirect contributors to some of the predictive theoretical, computational, and also experimental methods of modern chemistry. This volume provides a survey of the foundations and the contemporary mathematical and computational methodologies of molecular similarity approaches, where special emphasis is given to applications of similarity studies to a range of practical and industrially significant fields, such as pharmaceutical drug design. The authors of individual chapters are leading experts in various sub-fields of molecular similarity analysis and the related fundamental theoretical chemistry topics, as well as the relevant computational and experimental methodologies. Whereas in each chapter the emphasis is placed on a different area, nevertheless, the overall coverage and the wide scope of the book provides the reader with a general yet sufficiently detailed description that may serve as a good starting point for new studies and applications of molecular similarity approaches. The editors of this volume are grateful to the authors for their contributions, and hope that the readers will find this book a useful and motivating source of information in the rapidly growing field of molecular similarity analysis.

"Ab initio" quantum chemistry has emerged as an important tool in chemical research and is applied to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods.

This is the first comprehensive up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: Second quantization with spin adaptationGaussian basis sets and molecular-integral evaluationHartree-Fock theoryConfiguration-interaction and multi-configurational self-consistent theoryCoupled-cluster theory for ground and excited statesPerturbation theory for single- and multi-configuration statesLinear-scaling techniques and the fast multiple methodExplicitly correlated wave functionsBasis-set convergence and extrapolationCalibration and benchmarking of computational methods, with applications to molecular equilibrium structures, atomization energies and reaction enthalpies.

"Molecular Electronic-Structure" Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions.

This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of "ab initio" molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

This study guide aims at explaining theoretical concepts encountered by practitioners applying theory to molecular science. This is a collection of short chapters, a manual, attempting to walk the reader through two types of topics: (i) those that are usually covered by standard texts but are difficult to grasp and (ii) topics not usually covered, but are essential for successful theoretical research. The main focus is on the latter. The philosophy of this book is not to cover a complete theory, but instead to provide a set of simple study cases helping to illustrate main concepts. The focus is on simplicity. Each section is made deliberately short, to enable the reader to easily grasp the contents. Sections are collated in themed chapters, and the advantage is that each section can be studied separately, as an introduction to more in-depth studies. Topics covered are related to elasticity, electrostatics, molecular dynamics and molecular spectroscopy, which form the foundation for many presently active research areas such as molecular biophysics and soft matter physics. The notes provide a uniform approach to all these areas, helping the reader to grasp the basic concepts from a common set of theoretical tools.

I feel very honored that I have been asked to write a Foreword to this book. The subject of the book - "Coupled cluster theory" - has been around for about half a century. The basic theory and explicit equations for closed-shell ground states were formulated before 1970. At the beginning of the seventies the rst ab initio calcu- tion were carried out. At that time speed and memory of computers were very limited compared to today's standards. Moreover, the size of one-electron bases employed was small, so that it was only possible to achieve an orientation in methodical aspects rather than to generate new signi cant results. Extensive use of the coupled-cluster method started at the beginning of the eighties. With the help of more powerful computers the results of coupled-cluster approaches started to yield more and more interesting results of relevance to the interpretation of experimental data. New ideas in methodology kept appearing and computer codes became more and more ef cient. This exciting situation continues to this very day. Remarkably enough, even the - quired equations can now be generated by a computer with the help of symbolic languages. The size of this monograph and the rich variety of articles it contains attests to the usefulness and viability of the couple-cluster formalism for the h- dling of many-electron correlation effects. This represents a vivid testimony of a tremendous work that has been accomplished in coupled-cluster methodology and its exploitation.

Small systems are a very active area of research and development due to improved instrumentation that allows for spatial resolution in the range of sizes from one to 100 nm. In this size range, many physical and chemical properties change, which opens up new approaches to the study of substances and their practical application. This affects both traditional fields of knowledge and many other new fields including physics, chemistry, biology, etc. This book highlights new developments in statistical thermodynamics that answer the most important questions about the specifics of small systems - when one cannot apply equations or traditional thermodynamic models.

The importance of hydrogen bond interactions in many chemical and biological processes such as aqueous solvation and reaction, atmospheric aerosol formation and reactivity, and enzyme functionality has fueled an increasing interest in the field of hydrogen bonded liquids. Clusters of hydrogen bonded systems serve as prototypes in obtaining a molecular level understanding of their stability and chemical reactivity via the exploration of their structural and dynamical properties. Since they probe the fundamental interactions at the molecular level, they furthermore offer the advantage of serving as guidelines/benchmarks in the development of comprehensive models used to simulate the measured macroscopic properties of condensed phase environments. To this end, theory and experiment enter as equal partners in the effort to provide a broader picture of the nature of the hydrogen bond in clusters with the ultimate goal of modeling processes in condensed phase environments of these systems. Theory is needed in order to provide a vehicle for the interpertation of the experimental measurements and, in turn, experimental validation of the theoretical propositions strengthens their credibility.

The discussions and plans on all scienti?c, advisory, and political levels to realize an even larger "European Supercomputer" in Germany, where the hardware costs alone will be hundreds of millions Euro - much more than in the past - are getting closer to realization. As part of the strategy, the three national supercomputing centres HLRS (Stuttgart), NIC/JSC (Julic h) and LRZ (Munich) have formed the Gauss Centre for Supercomputing (GCS) as a new virtual organization enabled by an agreement between the Federal Ministry of Education and Research (BMBF) and the state ministries for research of Baden-Wurttem berg, Bayern, and Nordrhein-Westfalen. Already today, the GCS provides the most powerful high-performance computing - frastructure in Europe. Through GCS, HLRS participates in the European project PRACE (Partnership for Advances Computing in Europe) and - tends its reach to all European member countries. These activities aligns well with the activities of HLRS in the European HPC infrastructure project DEISA (Distributed European Infrastructure for Supercomputing Appli- tions) and in the European HPC support project HPC-Europa. Beyond that, HLRS and its partners in the GCS have agreed on a common strategy for the installation of the next generation of leading edge HPC hardware over the next ?ve years. The University of Stuttgart and the University of Karlsruhe have furth- more agreed to bundle their competences and resources.

Quantum theory and computational chemistry have become integral to the fields of chemistry, chemical engineering, and materials chemistry. Concepts of chemical bonding, band structure, material properties, and interactions between light and matter at the molecular scale tend to be expressed in the framework of orbital theory, even when numerical calculations go beyond simple orbital models. Yet, the connections between these theoretical models and experimental observations are often unclear. It is important-now more than ever-that students master quantum theory if they are going to apply chemical concepts. In this book, Jochen Autschbach connects the abstract with the concrete in an elegant way, creating a guiding text for scholars and students alike. Quantum Theory for Chemical Applications covers the quantum theory of atoms, molecules, and extended periodic systems. Autschbach goes beyond standard textbooks by connecting the molecular and band structure perspectives, covering response theory, and more. The book is broken into four parts: Basic Theoretical Concepts; Atomic, Molecular, and Crystal Orbitals; Further Basic Concepts of Quantum Theory; and Advanced Topics, such as relativistic quantum chemistry and molecule-light interactions. The foresight Autschbach provides is immense, and he sets up a solid theoretical background for nearly every quantum chemistry method used in contemporary research. Because quantum theory tells us what the electrons do in atoms, molecules, and extended systems, the pages in this book are full of answers to questions both long-held and never-before considered.

Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Volume 5 covers literature published from June 2005 to May 2007.

Our understanding of the quantitative aspects of free radical chemistry and the involvement of radicals in such areas as biology, medicine, the environment, etc., has developed spectacularly over recent years, yet the various topics are commonly discussed separately, in specific meetings and specialised publications. Free Radicals in Biology and Environment draws together two important areas of free radical chemistry, using as a bridge the fundamental physical chemistry of free radicals (spectroscopic detection of free radicals, evaluation of absolute rate constants, elucidation of mechanisms of free radical reactions and catalysis, photochemical and radiation processes, etc.). The most relevant topics covered are the EPR detection of radicals in biochemical systems and in pollutant formation and degradation, oxidation processes in biology and in the troposphere, radiation and induced damage, and atmospheric pollutants arising from incomplete combustion. Also covered are the chemistry and biochemistry of nitric oxide and peroxynitrite, the chemistry and biochemistry of DNA radicals, the role of radicals in myeloperoxidase, lignineperoxidase, radicals and cardiovascular injury, radiation and the fragmentation of cells and tissues.

Per-Olov Lowdin's stature has been a symbol of the world of quantum theory during the past five decades, through his basic contributions to the development of the conceptual framework of Quantum Chemistry and introduction of the fundamental concepts; through a staggering number of regular summer schools, winter institutes, innumerable lectures at Uppsala, Gainesville and elsewhere, and Sanibel Symposia; by founding the International Journal of Quantum Chemistry and Advances in Quantum Chemistry; and through his vision of the possible and his optimism for the future, which has inspired generations of physicists, chemists, mathematicians, and biologists to devote their lives to molecular electronic theory and dynamics, solid state, and quantum biology.

Fundamental World of Quantum Chemistry Volumes I, II and III form a collection of papers dedicated to the memory of Per-Olov Lowdin. These volumes are of interest to a broad audience of quantum, theoretical, physical, biological, and computational chemists; atomic, molecular, and condensed matter physicists; biophysicists; mathematicians working in many-body theory; and historians and philosophers of natural science. The volumes will be accessible to all levels, from students, PhD students, and postdocs to their supervisors."

Design and Applications of Nano materials for Sensors begins with an introductory contribution by the editors that: gives an overview of the present state of computational and theoretical methods for nanotechnology; outlines hot topics in this field and points to expected developments in the near future. This general introduction is followed by 15-30 review chapters by invited experts who have substantially contributed to the recent developments of nano materials for sensors.

Guided by molecular and quantum theories, this contributed volume gives a broad picture of the current and past advances that were necessary to develop nano sensors using nano materials. To illustrate the important and relevant applications of nano materials, Design and Applications of Nano materials for Sensors focuses on recent advances that extend the scope of possible applications of the theory, improve the accuracy with respect to experimentation and reduce the cost of these calculations. This volume also features new applications of theoretical chemistry methods to problems of recent general interest in nanotechnology whereby large computational experiments are now necessary.

Quantum mechanics - central not only to physics, but also to chemistry, materials science, and other fields - is notoriously abstract and difficult. Essential Quantum Mechanics is a uniquely concise and explanatory book that fills the gap between introductory and advanced courses, between popularizations and technical treatises. By focusing on the fundamental structure, concepts, and methods of quantum mechanics, this introductory yet sophisticated work emphasizes both physical and mathematical understanding. A modern perspective is adopted throughout - the goal, in part, being to gain entry into the world of 'real' quantum mechanics, as used by practicing scientists. With over 60 original problems, Essential Quantum Mechanics is suitable as either a text or a reference. It will be invaluable to physics students as well as chemists, electrical engineers, philosophers, and others whose work is impacted by quantum mechanics, or who simply wish to better understand this fascinating subject.

This volume develops multiscale and multiphysics simulation methods to understand nano- and bio-systems by overcoming the limitations of time- and length-scales. Here the key issue is to extend current computational simulation methods to be useful for providing microscopic understanding of complex experimental systems. This thesis discusses the multiscale simulation approaches in nanoscale metal-insulator-metal junction, molecular memory, ionic transport in zeolite systems, dynamics of biomolecules such as lipids, and model lung system. Based on the cases discussed here, the author suggests various systematic strategies to overcome the limitations in time- and length-scales of the traditional monoscale approaches.

Supramolecular stereochemistry is a topic with enormous breadth, and this book brings together experts in polymer chemistry, bioorganic chemistry, crystallography, materials science, dendrimer science, nanochemistry, conformational analysis, molecular recognition chemistry, and topological stereochemistry. Contains 19 plenary and 12 poster contributions.

The concept of a chemical bond evolved from a variety of experimental observations. It became useful to understand, at times even predict, the molecular structure, reactivity and mechanism of chemical reactions. Every aspect of the concept of bonding received a quantitative interpretation from the advent of quantum mechanics and its application to chemistry.In Lectures on Chemical Bonding and Quantum Chemistry the reader will find a comprehensive discourse on the basic interpretation of the chemical bond as well as current understanding in terms of a 'dancing' molecule that not only travels, rotates and pulsates around an equilibrium molecular structure, but also interacts and collides with other molecules, thereby transferring linear and angular momentum characteristics and adjusting total energies. One will also find a thorough survey of quantum mechanical methodologies for calculation of molecular characteristics in specific states and their changes under spectroscopic transitions, tunneling, electron and proton transfer phenomena, and so on. Guides to more advanced levels of theory are also provided.

In the recent decades, the emerging new molecular measurement techniques and their subsequent availability in chemical database has allowed easier retrieval of the associated data by the chemical analyst. Before the data revolution, most books focused either on mathematical modeling of chemical processes or exploratory chemometrics. Computational and Statistical Methods for Chemical Engineering aims to combine these two approaches and provide aspiring chemical engineers a single, comprehensive account of computational and statistical methods. The book consists of four parts: Part I discusses the necessary calculus, linear algebra, and probability background that the student may or may not have encountered before. Part II provides an overview on standard computational methods and approximation techniques useful for chemical engineering systems. Part III covers the most important statistical models, starting from simple measurement models, via linear models all the way to multivariate, non-linear stochiometric models. Part IV focuses on the importance of designed experiments and robust analyses. Each chapter is accompanied by an extensive selection of theoretical and practical exercises. The book can be used in combination with any modern computational environment, such as R, Python and MATLAB. Given its easy and free availability, the book includes a bonus chapter giving a simple introduction to R programming. This book is particularly suited for undergraduate students in Chemical Engineering who require a semester course in computational and statistical methods. The background chapters on calculus, linear algebra and probability make the book entirely self-contained. The book takes its examples from the field of chemistry and chemical engineering. In this way, it motivates the student to engage actively with the material and to master the techniques that have become crucial for the modern chemical engineer.

Characteristic of Schwabl 's work, this volume features a compelling mathematical presentation in which all intermediate steps are derived and where numerous examples for application and exercises help the reader to gain a thorough working knowledge of the subject. The treatment of relativistic wave equations and their symmetries and the fundamentals of quantum field theory lay the foundations for advanced studies in solid-state physics, nuclear and elementary particle physics. New material has been added to this third edition.

An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: Essential theoretical techniques to describe the properties and dynamics of chemical systems Electronic Structure methods for stationary calculations Methods for electronic excited states from both a quantum chemical and time-dependent point of view A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

The holding of the 8th Jerusalem Symposium was saddened by the sudden death of Professor Ernst D. Bergmann at the very eve of this meeting. With him disappeared one of the leading world scientists in the field of physical chemistry and biochemistry. His innumerable friends and admirers over the whole world mourn him profoundly. All those who knew him personally and among them the participants in the previous Jerusalem Symposia will remember for ever the exceptional qualities of the scientist and the unusual human warmth of the man. With Ernst D. Bergmann the state of Israel lost one of the founders of its Science and one of its most brilliant and renowned representatives. The spirit which he suc ceeded to inoculate into his numerous disciples and pupils will, however, continue to perpetuate his name and his work. The Jerusalem Symposia will continue as a living testimony to his brilliant inspiration. Before dying, Professor Bergmann has prepared a few opening remarks for the 8th Jerusalem Symposium. They are reproduced here. BERNARD PULLMAN OPENING WORDS Prepared by the Late Professor Ernst David Bergmann It gives me great pleasure to welcome you all on behalf of the President and the Rector of the Hebrew University which is co-sponsoring this meeting, and of the President and Council of the Israel Academy of Sciences and Humanities which for the eighth time has put its premises at our disposal."