This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice.Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research.Related Link(s)

This book is an introduction to the concept of symmetries in electromagnetism and explicit symmetry breaking. It begins with a brief background on the origin of the concept of symmetry and its meaning in fields such as architecture, mathematics and physics. Despite the extensive developments of symmetry in these fields, it has yet to be applied to the context of classical electromagnetism and related engineering applications. This book unravels the beauty and excitement of this area to scientists and engineers.

Magnetochemistry is concerned with the study of magnetic properties in materials. It investigates the relationship between the magnetic properties of chemical compounds and their atomic and molecular structure. This rapidly growing field has a number of applications, and the measuring and interpreting of magnetic properties is often conducted by scientists who are not specialists in the field. Magnetochemistry requires complex mathematics and physics and so can be daunting for those who have not previously studied it in depth. Aimed at providing a single source of information on magnetochemistry, this book offers a comprehensive and contemporary review of the mathematical background and formula for predicting or fitting magnetic data, including a summary of the theory behind magnetochemistry to help understand the necessary calculations. Along with tables listing the key formula, there is also a model of the magnetic functions showing the effect of individual magnetic parameters. The clear structure and comprehensive coverage of all aspects of magnetochemistry will make this an essential book for advanced students and practitioners.
Provides comprehensive overview of the mathematical background of magnetochemistryUses clear and accessible language so scientists in a variety of fields can utilize the informationDetailed explanations of equations and formula

Organic Structure Determination Using 2-D NMR Spectroscopy: A Problem-Based Approach, Second Edition, is a primary text for a course in two-dimensional (2-D) nuclear magnetic resonance (NMR) techniques, with the goal to learn to identify organic molecular structure. It presents strategies for assigning resonances to known structures and for deducing structures of unknown organic molecules based on their NMR spectra. The book begins with a discussion of the NMR technique, while subsequent chapters cover instrumental considerations; data collection, processing, and plotting; chemical shifts; symmetry and topicity; through-bond effects; and through-space effects. The book also covers molecular dynamics; strategies for assigning resonances to atoms within a molecule; strategies for elucidating unknown molecular structures; simple and complex assignment problems; and simple and complex unknown problems. Each chapter includes problems that will enable readers to test their understanding of the material discussed. The book contains 30 known and 30 unknown structure determination problems. It also features a supporting website from which instructors can download the structures of the unknowns in selected chapters, digital versions of all figures, and raw data sets for processing. This book will stand as a single source to which instructors and students can go to obtain a comprehensive compendium of NMR problems of varying difficulty.

This thesis makes significant advances to the understanding of bottlebrush polymers. While bottlebrushes have received much attention due to the recent discovery of their unprecedented properties, including supersoftness, ultra-low viscosity, and hyperelasticity, this thesis is the first fundamental investigation at the molecular level that comprises structure and dynamics. Neutron scattering experiments, detailed within, reveal spherical or cylindrical shapes, instead of a random coil conformation. Another highlight is the analysis of the fast dynamics at the sub nm-length scale. The combination of three neutron spectrometers and the development of a new analysis technique enabled the calculation of the mean-square displacement over seven orders of magnitude in time scale. This unprecedented result can be applied to a broad class of samples, including polymers and other materials. The thesis is accessible to scientists from other fields, provides the reader with easily understandable guidelines for applying this analysis to other materials, and has the potential to make a significant impact on the analysis of neutron scattering data.

This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists' methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods). Given the broad interest and extensive application that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists.

This book highlights a comprehensive introduction to the fundamental statistical mechanics underneath the inner workings of neural networks. The book discusses in details important concepts and techniques including the cavity method, the mean-field theory, replica techniques, the Nishimori condition, variational methods, the dynamical mean-field theory, unsupervised learning, associative memory models, perceptron models, the chaos theory of recurrent neural networks, and eigen-spectrums of neural networks, walking new learners through the theories and must-have skillsets to understand and use neural networks. The book focuses on quantitative frameworks of neural network models where the underlying mechanisms can be precisely isolated by physics of mathematical beauty and theoretical predictions. It is a good reference for students, researchers, and practitioners in the area of neural networks.

"Perovskite-Based Solar Cells: From Fundamentals to Tandem Devices" gives fundamental understanding of perovskite solar cells from the chemical composition of each thin layer composing the different stacks to the whole device. Special attention has been given to the development of the materials forming the perovskite solar cell and their effect on the device performance, in addition to the recent progress of this emerging technology. Moreover, light has been shed on the perovskite elaboration techniques, in addition to the several techniques proposed to improve both the efficiency and the stability of perovskite solar cells. Furthermore, special emphasis was given to the three types of tandem solar cells and their recent advances starting from Perovskite/perovskite tandem solar cells to Perovskite/ CIGS tandem cells to perovskite/ heterojunction silicon tandem solar cells. The latter constitute a promising solution to improve photovoltaic solar cells performance.

The thesis focuses on the syntheses, structural characterizations and chemical bonding analyses for several ternary R-M-Ge (R = rare earth metal; M = another metal) intermetallics. The challenges in understanding the main interactions governing the chemistry of these compounds, which lead to our inability to predict their formation, structure and properties, are what provided the motivation for this study. In particular, the R2MGe6 (M = Li, Mg, Al, Cu, Zn, Pd, Ag), R4MGe10-x (M = Li, Mg), R2Pd3Ge5, Lu5Pd4Ge8, Lu3Pd4Ge4 and Yb2PdGe3 phases were synthesized and structurally characterized. Much effort was put into the stabilization of metastable phases, employing the innovative metal flux method, and into the accurate structure solution of twinned crystals. Cutting-edge position-space chemical bonding techniques were combined with new methodologies conceived to correctly describe the Ge-M, Ge-La and also La-M polar-covalent interactions for the La2MGe6 (M = Li, Mg, Al, Cu, Zn, Pd, Ag) series. The present results constitute a step forward in our comprehension of ternary germanide chemistry as well as providing a good playground for further investigations.

This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use.

Presents the state of the technology, from fundamentals to new materials and applications

Today's electronic devices, computers, solar cells, printing, imaging, copying, and recording technology, to name a few, all owe a debt to our growing understanding of the photophysics and photochemistry of polymeric materials. This book draws together, analyzes, and presents our current understanding of polymer photochemistry and photophysics. In addition to exploring materials, mechanisms, processes, and properties, the handbook also highlights the latest applications in the field and points to new developments on the horizon.

"Photochemistry and Photophysics of Polymer Materials" is divided into seventeen chapters, including:

Optical and luminescent properties and applications of metal complex-based polymers

Photoinitiators for free radical polymerization reactions

Photovoltaic polymer materials

Photoimaging and lithographic processes in polymers

Photostabilization of polymer materials

Photodegradation processes in polymeric materials

Each chapter, written by one or more leading experts and pioneers in the field, incorporates all the latest findings and developments as well as the authors' own personal insights and perspectives. References guide readers to the literature for further investigation of individual topics.

Together, the contributions represent a series of major developments in the polymer world in which light and its energy have been put to valuable use. Not only does this reference capture our current state of knowledge, but it also provides the foundation for new research and the development of new materials and new applications.

This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications based on the electronic structure analyses of actual systems. As the book demonstrates, these analyses can deepen our understanding of a variety of chemical phenomena, including the chemical reactivities and electronic properties of substances, in a bottom-up manner. By illustrating how electronic structure analyses can be effectively applied, the book introduces readers to the impressive potential of theoretical chemistry, which they can adapt for their own purposes, and without having to suffer through a parade of complex formulae.

Polaritonic chemistry is an emergent interdisciplinary field in which the strong interaction of organic molecules with confined electromagnetic field modes is exploited in order to manipulate the chemical structure and reactions of the system. In the regime of strong light-matter coupling the interaction with the electromagnetic vacuum obliges us to redefine the concept of a molecule and consider the hybrid system as a whole. This thesis builds on the foundations of chemistry and quantum electrodynamics in order to provide a theoretical framework to describe these organic light-matter hybrids. By fully embracing the structural complexity of molecules, this theory allows us to employ long-established quantum chemistry methods to understand polaritonic chemistry. This leads to predictions of substantial structural changes in organic molecules and the possibility of significantly influencing chemical reactions both in the excited and ground states of the system.

This book covers a diverse cross section of this interdisciplinary research field, with contributions grouped into four categories: laser-induced filamentation; atoms and molecules in a laser field; interaction of solid materials with a coherent light field; and ion acceleration and ionization of atoms in super intense laser fields. This book series presents up-to-date reviews of advances in this interdisciplinary research field, spanning atomic and molecular physics, as well as molecular and optical science, which have been stimulated by the recent developments in ultrafast laser technologies. Each book compiles peer-reviewed articles by researchers at the forefront of their particular subfields. All the chapters include an overview to allow graduate students and researchers unfamiliar with the subfield to grasp the importance and attractions of the topic covered, followed by reports of cutting-edge discoveries.

"Advances in Quantum Chemistry" presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
* Publishes articles, invited reviews and proceedings of major international conferences and workshops
* Written by leading international researchers in quantum and theoretical chemistry
* Highlights important interdisciplinary developments

This new volume "Iridium Catalysts for Organic Reactions" in the series "Topics in Organometallic Chemistry" intends to update several representative well-known reactions and to introduce other less known or new reactions in particular covering sustainability aspects. Iridium complexes are efficient in many catalytic homogeneous transformations providing high efficiency in both results, activity and selectivity. The interest of the book lies in the presentation of the advances, new perspectives and application in a variety of representative iridium-catalysed reaction. All chapters in the volume are contributed by relevant international experts in the field. The book is aimed at researchers, graduate students and synthetic chemists at all levels in academia and industry.

Catalysts are required for a variety of applications and researchers are increasingly challenged to find cost effective and environmentally benign catalysts to use. This volume looks at modern approaches to catalysis and reviews the extensive literature including direct methane conversion, nanocomposite catalysts for transformation of biofuels into syngas and hydrogen, and catalytic wet air oxidation technology for industrial wastewater treatment. Appealing broadly to researchers in academia and industry, it will be of great benefit to any researcher wanting a succinct reference on developments in this area now and looking to the future.

Reviewing photo-induced processes that have relevance to a wide-ranging number of academic and commericial disciplines and interests covering chemistry, physics, biology and technology, this series is essential reading for anyone wishing to keep abreast of the current literature. Now in its 41st volume, and with contributions from across the globe, this series continues to present an accessible digest of current opinion and research in all aspects of photochemistry. More than 100 years have passed since Ciamician first talked of solar energy conversion and photoresponsive materials and these topics are among those reviewed in this Specialist Periodical Report. Other chapters examine the potential for photo-click chemistry, the photophysics of transition-metal complexes and excited state dynamics in conjugated polymers. This specialist periodical report presents critical and comprehensive reviews of the last 12 months of the literature and is an essential resource for anyone working at the cutting edge of photochemistry.

This volume highlights the latest research in frustrated Lewis pair (FLP) chemistry and its applications. The contributions present the recent developments of the use of FLPs in asymmetric catalysis, polymer synthesis, homogeneous and heterogeneous catalysis, as well as demonstrating their use as a pedagogical tool. The book will be of interest to researchers in academia and industry alike.

This book is dedicated to recent advancements in theoretical and computational studies on the interactions of hydrogen and hydrogenated molecules with metal surfaces. These studies are driven by the development of high-performance computers, new experimental findings, and the extensive work of technological applications towards the realization of a sustainable hydrogen economy. Understanding of the elementary processes of physical and chemical reactions on the atomic scale is important in the discovery of new materials with high chemical reactivity and catalytic activity, as well as high stability and durability. From this point of view, the book focuses on the behavior of hydrogen and hydrogenated molecules on flat, stepped, and reconstructed metal surfaces. It also tackles the quantum mechanical properties of hydrogen and related adsorbates; namely, molecular orbital angular momentum (spin) and diffusion along the minimum potential energy landscape on metal surfaces. All of these profoundly influence the outcomes of (1) catalytic reactions that involve hydrogen; (2) hydrogen storage in metals; and (3) hydrogen purification membranes. Lastly, it surveys the current status of the technology, outlook, and challenges for the long-desired sustainable hydrogen economy in relation to the topics covered in the book.

This book presents new data on combustion processes for practical applications, discussing fire safety issues in the development of flame arresters and the use of noble metals in hydrogen recombiners for nuclear power plants. It establishes the basic principles of production of metal nanostructures, namely nanopowders of metals and compact products made of them, with the preservation of the unique properties of nanoproducts.

This is a comprehensive textbook addressing the unique aspects of drug development for ophthalmic use. Beginning with a perspective on anatomy and physiology of the eye, the book provides a critical appraisal of principles that underlie ocular drug product development. The coverage encompasses topical and intraocular formulations, small molecules and biologics (including protein and gene therapies), conventional formulations (including solutions, suspensions, and emulsions), novel formulations (including nanoparticles, microparticles, and hydrogels), devices, and specialty products. Critical elements such as pharmacokinetics, influence of formulation technologies and ingredients, as well as impact of disease conditions on products development are addressed. Products intended for both the front and the back of the eye are discussed with an eye towards future advances.