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.

This volume presents new methodologies and rationalizes existing methods that are used in the design of multi-shell polyhedral clusters. The author describes how the methods used are extended from 2D-operations on maps to 3D (and higher dimensional) Euclidean space. A variety of structures is designed and described in detail and classified giving rise to an atlas of multi-shell nanostructures. The book therefore sheds a new light on the field of crystal and quasicrystal structures, an important part of nanoscience and nanotechnology. The author goes on to show how the recently established methods are used for building complex multi-shell nanostructures and how this completes the existing information in the field. The atlas of such structures is completed with atomic coordinates (included as supplementary material). The content of this book gives a useful insight into structure elucidation and suggests new material synthesis.

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 book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization. Assuming a basic knowledge about quantum mechanics, the authors link their explanations to recent experimental investigations where Molecular Quantum Dynamics proved successful and necessary for the understanding of the experimental results. Examples including reactive scattering, photochemistry, tunneling, femto- and attosecond chemistry and spectroscopy, cold chemistry or crossed-beam experiments illustrate the power of the method. The book restricts complicated formalism to the necessary and in a self-contained and clearly explained way, offering the reader an introduction to, and instructions for, practical exercises. Continuative explanation and math are optionally supplemented for the interested reader. The reader learns how to apply example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations). Readers can thus obtain the tools to run their own simulations and apply them to their problems. Selected scripts and program code from the examples are made available as supplementary material. This book bridges the gap between the existing textbooks on fundamental theoretical chemistry and research monographs focusing on sophisticated applications. It is a must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics simulations and to obtain basic experience in running their own simulations.

Advances in Quantum Chemistry: Lowdin Volume presents a series of articles exploring aspects of the application of quantum mechanics to atoms, molecules, and solids.

This thesis presents detailed mechanistic studies on a series of important C-H activation reactions using combined computational methods and mass spectrometry experiments. It also provides guidance on the design and improvement of catalysts and ligands. The reactions investigated include: (i) a nitrile-containing template-assisted meta-selective C-H activation, (ii) Pd/mono-N-protected amino acid (MPAA) catalyzed meta-selective C-H activation, (iii) Pd/MPAA catalyzed asymmetric C-H activation reactions, and (iv) Cu-catalyzed sp3 C-H cross-dehydrogenative-coupling reaction. The book reports on a novel dimeric Pd-M (M = Pd or Ag) model for reaction (i), which successfully explains the meta-selectivity observed experimentally. For reaction (ii), with a combined DFT/MS method, the author successfully reveals the roles of MPAA ligands and a new C-H activation mechanism, which accounts for the improved reactivity and high meta-selectivity and opens new avenues for ligand design. She subsequently applies ion-mobility mass spectrometry to capture and separate the [Pd(MPAA)(substrate)] complex at different stages for the first time, providing support for the internal-base model for reaction (iii). Employing DFT studies, she then establishes a chirality relay model that can be widely applied to MPAA-assisted asymmetric C-H activation reactions. Lastly, for reaction (iv) the author conducts detailed computational studies on several plausible pathways for Cu/O2 and Cu/TBHP systems and finds a reliable method for calculating the single electron transfer (SET) process on the basis of benchmark studies.

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).

A concise textbook bridging quantum theory and spectroscopy! Designed as a practical text, Quantum Mechanical Foundations of Molecular Spectroscopy covers the quantum mechanical fundamentals of molecular spectroscopy from the view of a professional spectroscopist, rather than a theoretician. Written by a noted expert on the topic, the book puts the emphasis on the relationship between spectroscopy and quantum mechanics, and provides the background information and derivations of the subjects needed to understand spectroscopy including: stationary energy states, transitions between these states, selection rules, and symmetry. The phenomenal growth of all forms of spectroscopy over the past eight decades has contributed enormously to our understanding of molecular structure and properties. Today spectroscopy covers a broad field including the modern magnetic resonance techniques, non-linear, laser and fiber-based spectroscopy, surface and surface-enhanced spectroscopy, pico- and femtosecond time resolved spectroscopy, and many more. This up-to-date resource discusses several forms of spectroscopy that are used in many fields of science, such as fluorescence, surface spectroscopies, linear and non-linear Raman spectroscopy and spin spectroscopy. This important text: Contains the physics and mathematics needed to understand spectroscopy Explores spectroscopic methods the are widely used in chemistry, biophysics, biology, and materials science Offers a text written by an experienced lecturer and practitioner of spectroscopic methods Includes detailed explanations and worked examples Written for chemistry, biochemistry, material sciences, and physics students, Quantum Mechanical Foundations of Molecular Spectroscopy provides an accessible text for understanding molecular spectroscopy.

This systematic approach to the quantum theory of collective phenomena is based principally on the model of infinite systems. Suitable for advanced undergraduates and graduate students of physics and chemistry, the three-part treatment begins with an exposition of the generalized form of quantum theory of both finite and infinite systems. Part II consists of a general formulation of statistical thermodynamics, and the final part provides a treatment of the phenomena of phase transitions, metastability, and the generation of ordered structures far from equilibrium.
"An excellent and competent introduction to the field ... and] ... a source of information for the expert."--"Physics Today
""This a book of major importance.... I trust that this book will be used as a basis for the teaching of a balanced, modern and rigorous course on statistical mechanics in all universities."--"Bulletin of the London Mathematical Society
""This is one of the best introductions to the subject, and it is strongly recommended to anyone interested in collective phenomena."--"Physics Bulletin
""The book may be recommended for students as a well-balanced introduction to this rich subject and it can serve as a useful handbook for the expert."--"Journal of Statistical Physics
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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.

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 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 book highlights the recent advances and state of the art in the use of functionalized nanostructured environments on catalysis. Nanoconfinements considered include well-defined molecular cages, imprinted self-assembled supramolecules, polymers made by living or controlled polymerization, metallorganic frameworks, carbon nanotubes, mesoporous inorganic solids, and hybrids thereof. Advantages of nanoconfinement of catalysts discussed include higher activities, improved selectivities, catalyst stabilization, cooperativity effects, simplified protocols for cascade syntheses, better catalyst recovery, and recyclability. The multiple applications that these materials offer are revolutionizing industrial sectors such as energy, electronics, sensors, biomedicine, and separation technology.

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.

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 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.

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 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 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.

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 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 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.