An invaluable introduction to the developing field of molecular assemblies in the solid state which surveys several areas of current research interest. The interdisciplinary nature of this topic is highlighted with in-depth reviews of a range of diverse subject areas.
Chemists are becoming increasingly interested in the physical, biological and chemical properties of the compounds they create. With the growing interest in new materials there has been a tremendous development in the field of molecular solids. Each chapter in this book focuses on a different major research initiative, providing complete coverage of the area with extensive references to literature. This volume introduces the non-specialist to the excitement that is inherent in this multidisciplinary field.

This brief explains in detail fundamental concepts in acoustic cavitation and bubble dynamics, and describes derivations of the fundamental equations of bubble dynamics in order to support those readers just beginning research in this field. Further, it provides an in-depth understanding of the physical basis of the phenomena. With regard to sonochemistry, the brief presents the results of numerical simulations of chemical reactions inside a bubble under ultrasound, especially for a single-bubble system and including unsolved problems. Written so as to be accessible both with and without prior knowledge of fundamental fluid dynamics, the brief offers a valuable resource for students and researchers alike, especially those who are unfamiliar with this field. A grasp of fundamental undergraduate mathematics such as partial derivative and fundamental integration is advantageous; however, even without any background in mathematics, readers can skip the equations and still understand the fundamental physics of the phenomena using the book's wealth of illustrations and figures. As such, it is also suitable as an introduction to the field.

In this Festschrift celebrating the career of Thom H. Dunning, Jr., selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.

This textbook offers an accessible approach to the subject of mathematics which divides the topic into smaller units, guiding students through questions, exercises and problems designed to slowly increase student confidence and experience. The sequence of studies is individualised according to performance and can be regarded as full tutorial course. The study guide satisfies two objectives simultaneously: firstly it enables students to make effective use of the textbook and secondly it offers advice on the improvement of study skills. Empirical studies have shown that the student's competence for using written information has improved significantly by using this study guide. The new edition includes a new chapter on Fourier integrals and Fourier transforms, numerous sections had been updated, 30 new problems with solutions had been added. The interactive study guide has seen a substantial update.

The articles in this volume summarize the research results obtained in the former SFB 359 "Reactive Flow, Diffusion and Transport" which has been supported by the DFG over the period 1993-2004. The main subjects are physical-chemical processes sharing the difficulty of interacting diffusion, transport and reaction which cannot be considered separately. The modeling and simulation within this book is accompanied by experiments.

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

This book presents an in-depth study into the utility of σ-bond metathesis in Group 2 mediated reactivity. A comprehensive introduction defines the state of the art in both Group 2 mediated catalysis and dehydrocoupling. Structural investigations giving rise to a range of mixed s-block metal hydrides including a remarkable dodecabimetallic decahydride are then described. Subsequent extensive mechanistic work focussing on both silicon-nitrogen and boron-nitrogen dehydrocoupling gives insights into both congeneric effects down Group 2 and ligand effects centring upon magnesium. These studies show the striking effects of these factors, as well as the electronic nature of the hydridic coupling partner.  Finally, the unprecedented introduction of single-electron transfer steps into Group 2 catalytic manifolds is described. The use of the stable radical TEMPO to induce single-electron transfer to substituents bound to Group 2 centres coupled with σ-bond metathesis allows a novel hydrogen release from silanes.

This thesis examines various aspects of excess excitation energy dissipation via dynamic changes in molecular structure, vibrational modes and solvation. The computational work is carefully described and the results are compared to experimental data obtained using femtosecond spectroscopy and x-ray scattering. The level of agreement between theory and experiment is impressive and provides both a convincing validation of the method and significant new insights into the chemical dynamics and molecular determinants of the experimental data. Hence, the method presented in the thesis has the potential to become a very important contribution to the rapidly growing field of femtosecond x-ray science, a trend reflected in the several free-electron x-ray lasers (XFELs) currently being built around the world. Light-induced chemical processes are accompanied by molecular motion of electrons and nuclei on the femtosecond time scale. Uncovering these dynamics is central to our understanding of the chemical reaction on a fundamental level. Asmus O. Dohn has implemented a highly efficient QM/MM Direct Dynamics method for predicting the solvation dynamics of transition metal complexes in solution.

In this Festschrift dedicated to the 85th birthday of Professor Guosen Yan, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.

In this Festschrift dedicated to the 60th birthday of Gregory S. Ezra, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.

Computational methods, and in particular quantum chemistry, have taken the lead in our growing understanding of noncovalent forces, as well as in their categorization. This volume describes the current state of the art in terms of what we now know, and the current questions requiring answers in the future. Topics range from very strong (ionic) to very weak (CH-- ) interactions. In the intermediate regime, forces to be considered are H-bonds, particularly CH--O and OH--metal, halogen, chalcogen, pnicogen and tetrel bonds, aromatic stacking, dihydrogen bonds, and those involving radicals. Applications include drug development and predictions of crystal structure.

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.

This book deals with the theoretical and computational simulation of monoperiodic nanostructures for different classes of inorganic substances. These simulations are related to their synthesis and experimental studies. A theoretical formalism is developed to describe 1D nanostructures with symmetric shapes and morphologies. Three types of models are considered for this aim: (i) nanotubes (rolled from 2D nanolayers and described within the formalism of line symmetry groups); (ii) nanoribbons (obtained from 2D nanolayers by their cutting along the chosen direction of translation); (iii) nanowires (obtained from 3D lattice by its sectioning along the crystalline planes parallel to the chosen direction of translation). Quantum chemistry ab-initio methods applied for LCAO calculations on electronic and vibrational properties of 1D nanostructures are thoroughly described. Understanding of theoretical aspects presented here enlarges the possibilities for synthesis of monoperiodic nanostructures with predictable morphology and better interpretation of their properties.

This multi-author contributed volume gives a comprehensive overview of recent progress in various vibrational spectroscopic techniques and chemometric methods and their applications in chemistry, biology and medicine. In order to meet the needs of readers, the book focuses on recent advances in technical development and potential exploitations of the theory, as well as the new applications of vibrational methods to problems of recent general interest that were difficult or even impossible to achieve in the not so distant past. Integrating vibrational spectroscopy and computational approaches serves as a handbook for people performing vibrational spectroscopy followed by chemometric analysis hence both experimental methods as well as procedures of recommended analysis are described. This volume is written for individuals who develop new methodologies and extend these applications to new realms of chemical and medicinal interest.

The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.

This book extends the development of the thermodynamic theory of specific intermolecular interactions to element-organic and specific organometallic compounds. The fundamentals of an unconventional approach to the theory of H-bonding and specific interactions are formulated, based on a concept of pentacoordinate carbon atoms. Prof. Baev has introduced the theory already in his successful books "Specific Intermolecular Interactions of Organic Compounds" and "Specific Intermolecular Interactions of Nitrogenated and Bioorganic Compounds". In this book he also demonstrates it for element organic and specific organometallic compounds, a class of substances which is of great importance in synthetic chemistry and catalysis. Furthermore, organic compound classes, that have not been treated in the previous books, are included. New types of hydrogen bonds and specific interactions are substantiated and their energies are determined on the basis of the developed methodology. In this way, the influence of the molecular structure on the energy and on intermolecular interactions can be discussed for these particular compound classes.

Chemoinformatics is equipped to impact our life in a big way mainly in the fields of chemical, medical and material sciences. This book is a product of several years of experience and passion for the subject written in a simple lucid style to attract the interest of the student community who wish to master chemoinformatics as a career. The topics chosen cover the entire spectrum of chemoinformatics activities (methods, data and tools). The algorithms, open source databases, tutorials supporting theory using standard datasets, guidelines, questions and do it yourself exercises will make it valuable to the academic research community. At the same time every chapter devotes a section on development of new software tools relevant for the growing pharmaceutical, fine chemicals and life sciences industry. The book is intended to assist beginners to hone their skills and also constitute an interesting reading for the experts.

In this dissertation, Marie-Hélène Larraufie develops original radical and pallado-catalyzed methodologies to enable the synthesis of several classes of bioactive nitrogen-containing heterocycles. New radical cascades employing the N-acylcyanamide moiety offer straightforward routes to quinazolinones and guanidines, as well as new insights into the mechanism of homolytic aromatic substitutions. In parallel, Larraufie expands the scope of visible light photoredox catalysis to the ring opening of epoxides and aziridines, thus providing new sustainable alternatives for the generation of radicals. Furthermore, in a collaborative effort with the Catellani group, the author investigates dual palladium/norbornene catalysis. First, she develops a C-amination coupling variant of the Catellani reaction with unprotected amines which provides an expeditious route to phenanthridines. Then, she examines the influence of the chelating effect on Pd(IV) intermediates reactivity with the help of experimental studies and DFT calculations. The work in this thesis has resulted in numerous publications in high impact journals.The clarity and depth of the experimental section will be useful for students and researchers working in this field. 

This comprehensive presentation of the integral equation method as applied to electro-analytical experiments is suitable for electrochemists, mathematicians and industrial chemists. The discussion focuses on how integral equations can be derived for various kinds of electroanalytical models. The book begins with models independent of spatial coordinates, goes on to address models in one dimensional space geometry and ends with models dependent on two spatial coordinates. Bieniasz considers both semi-infinite and finite spatial domains as well as ways to deal with diffusion, convection, homogeneous reactions, adsorbed reactants and ohmic drops. Bieniasz also discusses mathematical characteristics of the integral equations in the wider context of integral equations known in mathematics. Part of the book is devoted to the solution methodology for the integral equations. As analytical solutions are rarely possible, attention is paid mostly to numerical methods and relevant software. This book includes examples taken from the literature and a thorough literature overview with emphasis on crucial aspects of the integral equation methodology.

This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.

The Leibniz Supercomputing Centre (LRZ) and the Bavarian Competence Network for Technical and Scienti?c High Performance Computing (KONWIHR) publish in the present book results of numerical simulations facilitated by the High P- formance Computer System in Bavaria (HLRB II) within the last two years. The papers were presented at the Fourth Joint HLRB and KONWIHR Review and - sult Workshop in Garching on 8th and 9th December 2009, and were selected from all progress reports of projects that use the HLRB II. Similar to the workshop two years ago, the majority of the contributed papers belong to the area of computational ?uid dynamics (CFD), condensed matter physics, astrophysics, chemistry, computer sciences and high-energy physics. We note a considerable increase of the user c- munity in some areas: Compared to 2007, the number of papers increased from 6 to 12 in condensed matter physics and from 2 to 5 in high-energy physics. Bio s- ences contributed only one paper in 2007, but four papers in 2009. This indicates that the area of application of supercomputers is continuously growing and entering new ?elds of research. The year 2007 saw two major events of particular importance for the LRZ. First, after a substantial upgrade with dual-core processors the SGI Altix 4700 superc- puter reached a peak performance of more than 62 Tera?op/s. And second, the n- pro?t organization Gauss Centre for Supercomputing e. V. (GCS) was founded on April 13th.

This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2012. The reports cover all fields of computational science and engineering ranging from CFD via computational physics and chemistry to computer science with a special emphasis on industrially relevant applications. Presenting results for both vector-systems and micro-processor based systems the book allows to compare performance levels and usability of various architectures. As HLRS operates not only a large cluster system but also one of the largest NEC vector systems in the world this book gives an excellent insight also into the potential of vector systems. The book covers the main methods in high performance computing. Its outstanding results in achieving highest performance for production codes are of particular interest for both the scientist and the engineer. The book comes with a wealth of coloured illustrations and tables of results.

In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2011. The reports cover all fields of computational science and engineering, ranging from CFD to computational physics and chemistry, to computer science, with a special emphasis on industrially relevant applications. Presenting results for both vector systems and microprocessor-based systems, the book allows readers to compare the performance levels and usability of various architectures. As HLRS operates not only a large cluster system but also one of the largest NEC vector systems in the world, this book also offers excellent insights into the potential of vector systems. The book covers the main methods used in high-performance computing. Its outstanding results in achieving highest performance for production codes are of particular interest for scientists and engineers alike. The book comes with a wealth of color illustrations and tables of results.