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The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. - This volume presents a series of articles concerning current important topics in quantum chemistry. The invited articles are written by the best people in the field
This book presents an excellent overview of the exciting new advances in nonlinear optical (NLO) materials and their applications in emerging photonics technologies. It is the first reference source available to cover every NLO material published through 1995! All theoretical approaches, measurement techniques, materials, technologies, and applications are covered. With more than 1,800 bibliographic citations, 324 figures, 218 tables, and 812 equations, this book is an invaluable reference source for graduate and undergraduate students, researchers, scientists and engineers working in academia and industries in chemistry, solid-state physics, materials science, optical and polymer engineering, and computational science.
Nonlinear Optical Properties of Organic Molecules and Crystals, Volume 1 discusses the nonlinear optical effects in organic molecules and crystals, providing a classical distinction between quadratic and cubic processes. This book begins with a general overview of the basic properties of organic matter, followed by a review on the benefits derived from quantum-chemistry-based models and growth and characterization of high quality, bulk organic crystals and waveguided structures. A case study focusing on a specific material, namely urea, which exemplifies a situation in which transparency in the UV region has been purposely traded for nonlinear efficiency is also deliberated. This text concludes with a description of a type of trade-off between the unpredictable orientation of molecules in crystalline media, polarity of liquid-crystalline structures, and dominant electronic contribution to the electro-optic effect. This publication is beneficial to solid-state physicists and chemists concerned with nonlinear optical properties of organic molecules and crystals.
The second, updated edition of this essential reference book provides a wealth of detail on a wide range of electronic and photonic materials, starting from fundamentals and building up to advanced topics and applications. Its extensive coverage, with clear illustrations and applications, carefully selected chapter sequencing and logical flow, makes it very different from other electronic materials handbooks. It has been written by professionals in the field and instructors who teach the subject at a university or in corporate laboratories. The Springer Handbook of Electronic and Photonic Materials, second edition, includes practical applications used as examples, details of experimental techniques, useful tables that summarize equations, and, most importantly, properties of various materials, as well as an extensive glossary. Along with significant updates to the content and the references, the second edition includes a number of new chapters such as those covering novel materials and selected applications. This handbook is a valuable resource for graduate students, researchers and practicing professionals working in the area of electronic, optoelectronic and photonic materials.
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
This volume exposes the chemistry community to the critical role that chemistry can and must play in nonlinear optics research. In addition, it brings together those researchers who synthesize and characterize materials from a variety of systems, with those who build devices, giving chemists, physicists, and engineers a greater appreciation for the opportunities that lie ahead in understanding and developing nonlinear optical materials. The volume begins with a discussion of polarizability and hyperpolarizability from the view of a chemist. Tutorial chapters dealing with the fundamental structures and properties of second- and third-order nonlinear optical materials, measurement and characterization of these systems, theoretical considerations, application of these systems to devices, and overviews of the current state of affairs in both organic and inorganic nonlinear optical materials follow.
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
With the central importance of electric polarizability and hyperpolarizability for a wide spectrum of activities, this book charts the trends in the accurate theoretical determination of these properties in specialized fields. The contributions include reviews and original papers that extend from methodology to applications in specific areas of primary importance such as cluster science and organic synthesis of molecules with specific properties.
Bridging the gap between the multitude of advanced research articles and the knowledge newcomers to the field are looking for, this is a timely and comprehensive monograph covering the interdisciplinary topic of intramolecular charge transfer (ICT). The book not only covers the fundamentals and physico-chemical background of the ICT process, but also places a special emphasis on the latest experimental and theoretical studies that have been undertaken to understand this process and discusses key technological applications. After outlining the discovery of ICT molecules, the authors go on to discuss several important substance classes. They present the latest techniques for studying the underlying processes and show the interplay between charge transfer and the surrounding medium. Examples taken from nonlinear optics, viscosity and polarity sensors, and organic electronics testify to the vast range of applications. The result is a unique information source for experimentalists as well as theoreticians, from postgraduate students to researchers.