This book presents recent research on Advanced Computing in Industrial Mathematics, which is one of the most prominent interdisciplinary areas and combines mathematics, computer science, scientific computations, engineering, physics, chemistry, medicine, etc. Further, the book presents the tools of Industrial Mathematics, which are based on mathematical models, and the corresponding computer codes, which are used to perform virtual experiments to obtain new data or to better understand the existing experimental results. The book gathers the peer-reviewed papers presented during the 10th Annual Meeting of the Bulgarian Section of SIAM (BGSIAM) from December 21 to 22, 2015 in Sofia, Bulgaria.

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

This book describes the latest developments in the new research discipline of X-ray nanochemistry, which uses nanomaterials to enhance the effectiveness of X-ray irradiation. Nanomaterials now can be synthesized in such a way as to meet the demand for complex functions that enhance the X-ray effect. Innovative methods of delivering the X-rays, which can interact with those nanomaterials much more strongly than energetic electrons and gamma rays, also create new opportunities to enhance the X-ray effect. As a result, new concepts are conceived and new developments are made in the last decade, which are discussed and summarized in this book. This book will help define the discipline and encourage more students and scientists to work in this discipline. These efforts will eventually lead to formation of a full set of physical, chemical and materials principles for this new research field.

This textbook extends from the basics of femtosecond physics all the way to some of the latest developments in the field. In this updated edition, the chapter on laser-driven atoms is augmented by the discussion of two-electron atoms interacting with strong and short laser pulses, as well as by a review of ATI rings and low energy structures in photo-electron spectra. In the chapter on laser-driven molecules a discussion of 2D infrared spectroscopy is incorporated. Theoretical investigations of atoms and molecules interacting with pulsed lasers up to atomic field strengths on the order of 10^16 W/cm(2) are leading to an understanding of many challenging experimental discoveries. The presentation starts with a brief introduction to pulsed laser physics. The basis for the non-perturbative treatment of laser-matter interaction in the book is the time-dependent Schroedinger equation. Its analytical as well as numerical solution are laid out in some detail. The light field is treated classically and different possible gauges for the field-matter interaction are discussed. Physical phenomena, ranging from paradigmatic Rabi-oscillations in two-level systems to the ionization of atoms, the generation of high-order harmonics, the ionization and dissociation of molecules, as well as the control of chemical reactions are presented and discussed on a fundamental level. In this way, the theoretical background for state of the art experiments with strong and short laser pulses is given. The new text is augmented by several additional exercises and now contains a total of forty-eight problems, whose worked-out solutions are given in the last chapter. In addition, some detailed calculations are performed in the appendices. Furthermore, each chapter ends with references to more specialized literature.

This book is a collection of problems that are intended to aid students in graduate and undergraduate courses in Classical and Quantum Physics. It is also intended to be a study aid for students that are preparing for the PhD qualifying exam. Many of the included problems are of a type that could be on a qualifying exam. Others are meant to elucidate important concepts. Unlike other compilations of problems, the detailed solutions are often accompanied by discussions that reach beyond the specific problem.The solution of the problem is only the beginning of the learning process--it is by manipulation of the solution and changing of the parameters that a great deal of insight can be gleaned. The authors refer to this technique as "massaging the problem," and it is an approach that the authors feel increases the pedagogical value of any problem.

This book introduces readers to MesoBioNano (MBN) Explorer - a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface - the MBN Studio - which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science - ranging from the nano- to the mesoscale. MBN Explorer is particularly suited to computing the system's energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational efficiency of MBN Explorer is comparable to that of other, more specialized software packages, making it a viable multi-purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer's usefulness and efficiency in the fields of atomic clusters and nanoparticles, biomolecular systems, nanostructured materials, composite materials and hybrid systems, crystals, liquids and gases, as well as in providing modeling support for novel and emerging technologies. Last but not least, with the release of the 3rd edition of MBN Explorer in spring 2017, a free trial version will be available from the MBN Research Center website (mbnresearch.com).

This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data.

It is gratifying to launch the third edition of our book. Its coming to life testi?es about the task it has ful?lled in the service of the com- nity of chemical research and learning. As we noted in the Prefaces to the ?rst and second editions, our book surveys chemistry from the point of view of symmetry. We present many examples from ch- istry as well as from other ?elds to emphasize the unifying nature of the symmetry concept. Our aim has been to provide aesthetic pl- sure in addition to learning experience. In our ?rst Preface we paid tribute to two books in particular from which we learned a great deal; they have in?uenced signi?cantly our approach to the subject matter of our book. They are Weyl's classic, Symmetry, and Shubnikov and Koptsik's Symmetry in Science and Art. The structure of our book has not changed. Following the Int- duction (Chapter 1), Chapter 2 presents the simplest symmetries using chemical and non-chemical examples. Molecular geometry is discussed in Chapter 3. The next four chapters present gro- theoretical methods (Chapter 4) and, based on them, discussions of molecular vibrations (Chapter 5), electronic structures (Chapter 6), and chemical reactions (Chapter 7). For the last two chapters we return to a qualitative treatment and introduce space-group sym- tries (Chapter 8), concluding with crystal structures (Chapter 9). For the third edition we have further revised and streamlined our text and renewed the illustrative material.

Low-energy electrons are ubiquitous in nature and play an important role in natural phenomena as well as many potential and current industrial processes. Authored by 16 active researchers, this book describes the fundamental characteristics of low-energy electron-molecule interactions and their role in different fields of science and technology, including plasma processing, nanotechnology, and health care, as well as astro- and atmospheric physics and chemistry. The book is packed with illustrative examples, from both fundamental and application sides, features about 130 figures, and lists over 800 references. It may serve as an advanced graduate-level study course material where selected chapters can be used either individually or in combination as a basis to highlight and study specific aspects of low-energy electron-molecule interactions. It is also directed at researchers in the fields of plasma physics, nanotechnology, and radiation damage to biologically relevant material (such as in cancer therapy), especially those with an interest in high-energy-radiation-induced processes, from both an experimental and a theoretical point of view.

The application of mathematical models to molecules has now reached maturity. Scientists as diverse as astrophysicists, biologists, chemists, materials scientists and zoologists can reach for their PC, Mac or laptop to model molecular phenomena of unbelievable complexity.
Following the highly successful first edition of Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, highly illustrated text covers all areas of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field.
Covering developments in the field since the first publication, this title also includes updated text and new material on:

• Molecular Dynamics

• Dealing with the Solvent

Supramolecular chemistry deals with the organisation of molecules into defined assemblies using non-covalent interactions, including weaker and reversible interactions such as hydrogen bonds, and metal-ligand interactions. The aspect of stereochemistry within such chemical architectures, and in particular chirality, is of special interest as it impacts on considerations of molecular recognition, the development of functional materials, the vexed question of homochirality, nanoscale effects of interactions at interfaces, biocatalysis and enzymatic catalysis, and applications in organic synthesis. Chirality in Supramolecular Assemblies addresses many of these aspects, presenting a broad overview of this important and rapidly developing interdisciplinary field. Topics covered include: * Origins of molecular and topological chirality * Homochirogenesis * Chirality in crystallinity * Host-guest behavior * Chiral influences in functional materials * Chirality in network solids and coordination solids * Aspects of chirality at interfaces * Chirality in organic assemblies * Chirality related to biocatalysis and enzymes in organic synthesis. This book is a valuable reference for researchers in the molecular sciences, materials science and biological science working with chiral supramolecular systems. It provides summaries and special insights by acknowledged international experts in the various fields.

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.

Problem-solving is one of the most challenging aspects students encounter in general chemistry courses, leading to frustration and failure. Consequently, many students become less motivated to take additional chemistry courses after the first year. This book tackles this issue head on and provides innovative, intuitive, and systematic strategies to tackle any type of calculations encountered in chemistry. The material begins with the basic theories, equations, and concepts of the underlying chemistry, followed by worked examples with carefully explained step-by-step solutions to showcase the ways in which the problems can be presented. The second edition contains additional problems at the end of each chapter with varying degrees of difficulty, and many of the original examples have been revised.

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.

Metallic quantum clusters belonging to intermediate size regime between two and few hundred of atoms, represent unique building blocks of new materials. Nonlinear optical (NLO) characteristics of liganded silver and gold quantum clusters reveal remarkable features which can be tuned by size, structure and composition. The two-photon absorption cross sections of liganded noble metal quantum clusters are several orders of magnitude larger than that of commercially-available dyes. Therefore, the fundamental photophysical understanding of those two-photon processes in liganded clusters with few metal atoms deserve special attention, in particularly in context of finding the mechanisms responsible for these properties. A broad range of state-of-the-art experimental methods to determine nonlinear optical properties (i.e. two-photon absorption, two-photon excited fluorescence and second harmonic generation) of quantum clusters are presented. The experimental setup and underlying physical concepts are described. Furthermore, the theoretical models and corresponding approaches are used allowing to explain the experimental observations and simultaneously offering the possibility to deduce the key factors necessary to design new classes of nanoclusters with large NLO properties. Additionally, selected studied cases of liganded silver and gold quantum clusters with focus on their NLO properties will be presented as promising candidates for applications in imaging techniques such as fluorescence microscopy or Second-Harmonic Generation microscopy.

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 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.

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.

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.

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.