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The properties of chemical, pharmaceutical, and biological compounds depend mainly on their molecular structure, whose determination is of fundamental interest. This book examines and systematizes more than three hundred striking structural determinations of free molecules. Featuring high-quality structural data and presenting modern techniques of their determinations by quantum chemistry, high-resolution spectroscopy and electron diffraction, the book is an indispensable resource for graduate students and professional scientists specializing in structural chemistry and other related fields.
Quantum chemistry. --- Atomic structure . --- Molecular structure. --- Molecular spectroscopy. --- Electrons --- Instrumental analysis. --- Spectrum analysis. --- Quantum Chemistry. --- Atomic and Molecular Structure and Properties. --- Molecular Spectroscopy. --- Diffraction. --- Spectroscopy.
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This open access volume brings together selected papers from the 8th International Conference on Attosecond Science and Technology. The contributions within represent the latest advances in attosecond science, covering recent progress in ultrafast electron dynamics in atoms, molecules, clusters, surfaces, solids, nanostructures and plasmas, as well as the generation of sub-femtosecond XUV and X-ray pulses, either through table-top laser setups or with X-ray free-electron lasers. In addition to highlighting key advances and outlining the state of the field, the conference and its proceedings serve to introduce junior researchers to the community, promote collaborations, and represent the global and topical diversity of the field.
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This book focuses on methods of how to understand the relationship between the structure and physical properties of polymers from the microscopic point of view on the basis of experimental and theoretical methodologies. It is the second volume of a two volume set with Structural Science of Crystalline Polymers. The first volume of the series, “Structural Science of Crystalline Polymers: Basic Concepts and Practices” describes the details of techniques for analysis of the hierarchical structure of crystalline polymers from both the experimental and theoretical points of view. Readers of the first volume who master the concrete techniques and concepts necessary for the analysis of the structure of polymers are now invited to begin this second volume. The methods introduced in this book are useful not only for understanding the physical properties of crystalline regions but also for interpreting the bulk properties of polymer materials from the 3D structural point of view. For this purpose, a concrete description is provided so that readers can use the theory or the program in the actual interpretation of physical properties. The physical properties of polymers are intimately related to the structural evolution in the crystallization process and also the structural changes in the samples subjected to an external field. Concrete methods and examples are introduced for these studies, making the book a useful and practical guide for young professional researchers, including those working in industry. At the same time, it can also be used as an excellent reference for graduate-level students.
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This textbook forms the basis for an advanced undergraduate or graduate level quantum chemistry course, and can also serve as a reference for researchers in physical chemistry and chemical physics. In addition to the standard core topics such as principles of quantum mechanics, vibrational and rotational states, hydrogen-like molecules, perturbation theory, variational principles, and molecular orbital theories, this book also covers essential theories of electronic structure calculation, the primary methods for calculating quantum dynamics, and major spectroscopic techniques for quantum measurement. Plus, topics that are overlooked in conventional textbooks such as path integral formulation, open system quantum dynamics methods, and Green’s function approaches are addressed. This book helps readers grasp the essential quantum mechanical principles and results that serve as the foundation of modern chemistry and become knowledgeable in major methods of computational chemistry and spectroscopic experiments being conducted by present-day researchers. Dirac notation is used throughout, and right balance between comprehensiveness, rigor, and readability is achieved, ensuring that the book remains accessible while providing all the relevant details. Complete with exercises, this book is ideal for a course on quantum chemistry or as a self-study resource.
Physics. --- Astronomy. --- Physical chemistry. --- Atomic structure . --- Molecular structure. --- Chemistry, Physical and theoretical. --- Quantum physics. --- Chemometrics. --- Physics and Astronomy. --- Physical Chemistry. --- Atomic and Molecular Structure and Properties. --- Theoretical Chemistry. --- Fundamental concepts and interpretations of QM. --- Mathematical Applications in Chemistry.
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This book highlights the fundamental concepts related to 57Fe Mössbauer spectrometry, useful for graduate students and researchers. The first three chapters present essential topics related to nuclear, quantum mechanics and magnetism. The final parts of the book focus on the fundamentals and applications of 57Fe Mössbauer spectrometry. As Mössbauer spectrometry is used by students and researchers in various disciplines, this book presents the essential aspects in the relevant subject areas. The Mössbauer parameters of Fe-based alloys, ferrimagnetic, antiferromagnetic and superconducting materials, as well as applications in earth sciences, life sciences and extraterrestrial studies, are covered.
Solid state physics. --- Materials --- Spectrum analysis. --- Atomic structure . --- Molecular structure. --- Nanoscience. --- Electronic Devices. --- Characterization and Analytical Technique. --- Spectroscopy. --- Atomic and Molecular Structure and Properties. --- Nanophysics. --- Analysis. --- Mössbauer spectroscopy.
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This book highlights the intrinsic structures of all kinds of energetic compounds and some structure–property relationships therein. Energetic materials are a class of energy materials that can transiently release a large amount of gases and heat by self-redox after stimulated and usually refer to explosives, propellants and pyrotechnics. Nowadays, in combination with various theories and simulation-aided material design technologies, many new kinds of energetic materials like energetic extended solids, energetic ionic salts, energetic metal organic frames, energetic co-crystals and energetic perovskites have been created, in addition to traditional energetic molecular crystals. It is somewhat dazzling, and an issue of how we can understand these new types of energetic materials is raised. In the past about 20 years, we were immersed in the computational energetic materials. By means of defining a concept of intrinsic structures of energetic materials, which refers to the crystal packing structure of energetic materials, as well as molecule for molecular solid specially, the microscopic structures have been mostly clarified, and related with many macroscopic properties and performances, with molecular simulations. This book presents our understanding about it. Thereby, a simply and new way to readily understand energetic materials is expected to be paved, based on this book. It contains energetic molecular crystals, energetic ionic crystals, energetic atomic crystals, energetic metallic crystals and energetic mixed-type crystals and the substructures closest to crystal packing. Meanwhile, the common intermolecular interactions in energetic crystals will be introduced. In addition, theoretical and simulation methods for treating the intrinsic structures will be briefed, as they are the main tools to reveal the molecules and crystals. Besides, the polymorphism as a level of intrinsic structures will be briefly discussed. In the final of this book, we introduce the crystal engineering of energetic materials. This book features the first proposal of intrinsic structure and crystal engineering of energetic materials and the understanding of the properties and performances of energetic materials by maintaining a concept that structure determines property. It helps to promote the rationality in creating new energetic materials, rather than increase experience.
Condensed matter. --- Atomic structure . --- Molecular structure. --- Materials science—Data processing. --- Surfaces (Physics). --- Structure of Condensed Matter. --- Atomic and Molecular Structure and Properties. --- Computational Materials Science. --- Surface and Interface and Thin Film. --- Physics --- Surface chemistry --- Surfaces (Technology) --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory --- Condensed materials --- Condensed media --- Condensed phase --- Materials, Condensed --- Media, Condensed --- Phase, Condensed --- Liquids --- Matter --- Solids
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This book gives a comprehensive overview of hydrogen negative ion sources and their applications to particle acceleration and nuclear fusion. The book begins with fundamental aspects of negative ion production by volume and surface processes in hydrogen and its isotopes. It covers key topics, such as the need for separation of negative ion production and extraction regions, the need for lowering the work function of the plasma electrode by using caesium vapor or special materials for caesium-free sources, and the ion extractor structure required for hydrogen negative ion sources. Chapters covering various specific ion sources and applications are written by scientists who participated in their development and include sources for accelerators and for neutral beam injection into controlled nuclear fusion reactors.
Plasma physics --- Experimental nuclear and elementary particle physics --- Physics --- Surface chemistry --- Chemical structure --- Molecular biology --- plasma --- spectra (chemie) --- moleculaire structuur --- plasmafysica --- deeltjesfysica --- oppervlakte-onderzoek --- atoomstructuur --- Plasma (Ionized gases). --- Surfaces (Physics). --- Particle accelerators. --- Atomic structure . --- Molecular structure. --- Plasma Physics. --- Surface and Interface and Thin Film. --- Accelerator Physics. --- Atomic and Molecular Structure and Properties. --- Chemistry --- Science
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This Open Access book gives a comprehensive account of both the history and current achievements of molecular beam research. In 1919, Otto Stern launched the revolutionary molecular beam technique. This technique made it possible to send atoms and molecules with well-defined momentum through vacuum and to measure with high accuracy the deflections they underwent when acted upon by transversal forces. These measurements revealed unforeseen quantum properties of nuclei, atoms, and molecules that became the basis for our current understanding of quantum matter. This volume shows that many key areas of modern physics and chemistry owe their beginnings to the seminal molecular beam work of Otto Stern and his school. Written by internationally recognized experts, the contributions in this volume will help experienced researchers and incoming graduate students alike to keep abreast of current developments in molecular beam research as well as to appreciate the history and evolution of this powerful method and the knowledge it reveals.
Quantum physics (quantum mechanics & quantum field theory) --- Nuclear physics --- Astronomy, space & time --- History of science --- Physics --- Quantum Physics --- Atomic/Molecular Structure and Spectra --- Astronomy, Astrophysics and Cosmology --- History and Philosophical Foundations of Physics --- Physics, general --- Atomic and Molecular Structure and Properties --- History of Physics and Astronomy --- Philosophical Foundations of Physics and Astronomy --- Physics and Astronomy --- Open Access --- Molecular Beam History --- Precision Measurements --- Femto- and Atto-science --- Foundations of Quantum Mechanics --- Droplet Beams --- Molecular Beam Applications --- Matter Wave Interferometry --- Ultracold Atoms --- Theoretical & mathematical astronomy
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This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salient features, formulations, important aspects and case studies of various forcefields utilized for characterizing various materials (such as nuclear materials and nanomaterials) and applications. This book gives many help to students and researchers who are studying the forcefield potentials and introduces various applications of atomistic-scale simulations to professors who are researching molecular dynamics.
Force and energy. --- Molecular dynamics --- Molecules --- Simulation methods. --- Models --- Dynamics, Molecular --- Dynamics --- Conservation of energy --- Correlation of forces --- Energy --- Physics --- Materials science --- Molecular dynamics. --- Nanotechnology. --- Atomic structure . --- Molecular structure. --- Microclusters. --- Atomistic Models. --- Molecular Dynamics. --- Atomic and Molecular Structure and Properties. --- Atomic and Molecular Clusters. --- Data processing. --- Atomic clusters --- Clusters, Atomic --- Clusters, Molecular --- Microcluster physics --- Molecular clusters --- Atoms --- Microphysics --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory --- Molecular technology --- Nanoscale technology --- High technology --- Material science --- Physical sciences
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Written by leading experts in the field, this book highlights an authoritative and comprehensive introduction to thermo-mechanically coupled cyclic deformation and fatigue failure of shape memory alloys. The book deals with: (1) experimental observations on the cyclic deformation and fatigue failure in the macroscopic and microscopic scales; (2) molecular dynamics and phase-field simulations for the thermo-mechanical behaviors and underlying mechanisms during cyclic deformation; (3) macroscopic phenomenological and crystal plasticity-based cyclic constitutive models; and (4) fatigue failure models. This book is an important reference for students, practicing engineers and researchers who study shape memory alloys in the areas of mechanical, civil and aerospace engineering as well as materials science.
Metals. --- Materials—Fatigue. --- Materials science—Data processing. --- Condensed matter. --- Thermodynamics. --- Atomic structure . --- Molecular structure. --- Metals and Alloys. --- Materials Fatigue. --- Computational Materials Science. --- Structure of Condensed Matter. --- Atomic and Molecular Structure and Properties. --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory --- Chemistry, Physical and theoretical --- Dynamics --- Mechanics --- Physics --- Heat --- Heat-engines --- Quantum theory --- Condensed materials --- Condensed media --- Condensed phase --- Materials, Condensed --- Media, Condensed --- Phase, Condensed --- Liquids --- Matter --- Solids --- Metallic elements --- Chemical elements --- Ores --- Metallurgy
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