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).

The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included - two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.

This book addresses a wide range of topics relating to the properties and behavior of condensed matter under extreme conditions such as intense magnetic and electric fields, high pressures, heat and cold, and mechanical stresses. It is divided into four sections devoted to condensed matter theory, molecular chemistry, theoretical physics, and the philosophy and history of science. The main themes include electronic correlations in material systems under extreme pressure and temperature conditions, surface physics, the transport properties of low-dimensional electronic systems, applications of the density functional theory in molecular systems, and graphene. The book is the outcome of a workshop held at the University of Catania, Italy, in honor of Professor Renato Pucci on the occasion of his 70th birthday. It includes selected invited contributions from collaborators and co-authors of Professor Pucci during his long and successful career, as well as from other distinguished guest authors.

The field of atomic clusters continues to attract great interest amongst physicists and chemists alike. This is in part due to their intrinsic properties and potential industrial applications. The first part of Binary Clusters is devoted to recent developments in experimental techniques, the second part covers a variety of theoretical approaches. Different theoretical methods based on group/graph theories and quantum chemical computational methods as well as various spectroscopy techniques (such as mass, laser, infrared, photoelectron etc.) are applied to the determination of the existence of geometrical and electronic structures, chemical bonding phenomena, and the thermodynamic stabilities of several classes of binary clusters. All chapters within this review volume have been contributed by experts in chemistry, physics, and material sciences based at the University of Leuven, Belgium. This book is aimed at professionals and students working in cluster science.

This thesis presents the latest developments in new catalytic C-C bond formation methods using easily accessible carboxylate salts through catalytic decarboxylation with good atom economy, and employing the sustainable element iron as the catalyst to directly activate C-H bonds with high step efficiency. In this regard, it explores a mechanistic understanding of the newly discovered decarboxylative couplings and the catalytic reactivity of the iron catalyst with the help of density functional theory calculation. The thesis is divided into two parts, the first of which focuses on the development of a series of previously unexplored, inexpensive carboxylate salts as useful building blocks for the formation of various C-C bonds to access valuable chemicals. In turn, the second part is devoted to several new C-C bond formation methodologies using the most ubiquitous transition metal, iron, as a catalyst, and using the ubiquitous C-H bond as the coupling partner.

This book has developed over the past fifteen years from a modern course on stochastic chemical kinetics for graduate students in physics, chemistry and biology. The first part presents a systematic collection of the mathematical background material needed to understand probability, statistics, and stochastic processes as a prerequisite for the increasingly challenging practical applications in chemistry and the life sciences examined in the second part. Recent advances in the development of new techniques and in the resolution of conventional experiments at nano-scales have been tremendous: today molecular spectroscopy can provide insights into processes down to scales at which current theories at the interface of physics, chemistry and the life sciences cannot be successful without a firm grasp of randomness and its sources. Routinely measured data is now sufficiently accurate to allow the direct recording of fluctuations. As a result, the sampling of data and the modeling of relevant processes are doomed to produce artifacts in interpretation unless the observer has a solid background in the mathematics of limited reproducibility. The material covered is presented in a modular approach, allowing more advanced sections to be skipped if the reader is primarily interested in applications. At the same time, most derivations of analytical solutions for the selected examples are provided in full length to guide more advanced readers in their attempts to derive solutions on their own. The book employs uniform notation throughout, and a glossary has been added to define the most important notions discussed.

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 reports on topics at the interface between manufacturing, mechanical and chemical engineering. It gives a special emphasis to CAD/CAE systems, information management systems, advanced numerical simulation methods and computational modeling techniques, and their use in product design, industrial process optimization and in the study of the properties of solids, structures and fluids. Control theory, ICT for engineering education as well as ecological design and food technologies are also among the topics discussed in the book. Based on the International Conference on Design, Simulation, Manufacturing: The Innovation Exchange (DSMIE-2018), held on June 12-15, 2018, in Sumy, Ukraine, the book provides academics and professionals with a timely overview and extensive information on trends and technologies behind current and future developments of Industry 4.0, innovative design and renewable energy generation.

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 offers an easy-to-understand introduction to the computational mass transfer (CMT) method. On the basis of the contents of the first edition, this new edition is characterized by the following additional materials. It describes the successful application of this method to the simulation of the mass transfer process in a fluidized bed, as well as recent investigations and computing methods for predictions for the multi-component mass transfer process. It also demonstrates the general issues concerning computational methods for simulating the mass transfer of the rising bubble process. This new edition has been reorganized by moving the preparatory materials for Computational Fluid Dynamics (CFD) and Computational Heat Transfer into appendices, additions of new chapters, and including three new appendices on, respectively, generalized representation of the two-equation model for the CMT, derivation of the equilibrium distribution function in the lattice-Boltzmann method, and derivation of the Navier-Stokes equation using the lattice-Boltzmann model. This book is a valuable resource for researchers and graduate students in the fields of computational methodologies for the numerical simulation of fluid dynamics, mass and/or heat transfer involved in separation processes (distillation, absorption, extraction, adsorption etc.), chemical/biochemical reactions, and other related processes.

This thesis demonstrates how molecular modeling techniques can be used to gain significant insights into numerous applications that are increasingly attracting research interest because of their societal importance. It presents innovative ideas that, by altering the fundamental physical phenomena occurring at the solid/liquid interface, allow the fluid transport in nanochannels to be manipulated so as to improve the performance of the practical applications. The applications explicitly considered in this thesis are the design of drag-reducing and self-cleaning surfaces; water desalination; and shale gas exploration - all of which are, to some extent, governed by nanoscale fluid transport. Overall, this thesis is useful for students and researchers entering the field who wish to understand how molecular modeling can improve the performance in a wide range of applications.

This book reflects on the significant and highly original scientific contributions of Hans Primas. A professor of chemistry at ETH Zurich from 1962 to 1995, Primas continued his research activities until his death in 2014. Over these 50 years and more, he worked on the foundations of nuclear magnetic resonance spectroscopy, contributed to a number of significant issues in theoretical chemistry, helped to clarify central topics in quantum theory and the philosophy of physics, suggested innovative ways of addressing interlevel relations in the philosophy of science, and introduced cutting-edge approaches in the flourishing young field of scientific studies of consciousness. His work in these areas of research and its continuing impact is described by noted experts, colleagues, and collaborators of Primas. All authors contextualize their contributions to facilitate the mutual dialog between these fields.

Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications.

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.

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 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.

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

Graduate-level text explains modern in-depth approaches to the calculation of the electronic structure and properties of molecules. Hartree-Fock approximation, electron pair approximation, much more. Largely self-contained, only prerequisite is solid course in physical chemistry. Over 150 exercises. 1989 edition.

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.

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.

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.

In this new edition of the book that was called "the most beautiful chemistry book ever written," Peter Atkins reveals the molecules responsible for the experiences of our everyday life in fabrics, drugs, plastics, explosives, detergents, fragrances, tastes, and sex. Atkins gives a non-technical account of a range of aspects of the world around us, revealing unexpected connections and insight into how it can be understood in terms of the atoms and molecules from which it is built. This new edition has dozens of new molecules, new graphic presentations, and a more accessible account of the molecules themselves. Peter Atkins is SmithKline Beecham Fellow and Tutor in Physical Chemistry at Oxford University. Atkins' research includes the fields of theoretical chemistry, particularly magnetic resonance and the electromagnetic properties of molecules. He spends virtually all his time writing books, which range from bestselling college textbooks to books on science for general audiences, including Galileo's Finger (Oxford, 2003); The Periodic Kingdom (Basic Books, 1997); The Second Law (W.H. Freeman, 1995); and Atoms, Electrons, and Change (W.H. Freeman, 1991). Previous Edition Paperback (W.H. Freeman, 1995) 0-7167-2928-8

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.