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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.

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. Forthis 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.

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.

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.

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.

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.

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.

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.

Despite advances in the long-range electrostatic double-layer force, which depends strongly on ionic strength in water by using theoretical models such as DLVO (Derjaguin, Landau, Verwey, and Overbeek), the structure of confined water in air still remains widely unknown and has led to a variety of unexplained phenomena. This book bridges that gap by introducing a newly developed scanning probe miscroscopy (SPM) approach, which enables one to probe confined water at the molecular and atomic scale. Written by the developer of SPM, this book covers this new approach, as well as original approaches to addressing general interfacial water issues. It also introduces the cantilever-based optical interfacial force microscope (COIFM), which was invented by the author along with the methodology. The improved understanding will contribute to liquid-based nano- and bio-technologies such as lab-on-a-chip technologies, nanofluidic devices, dip-pen nanolithography, nano-oxidation, water-based granular interactions, liquid-based nanolubricants, hydration layers in biopolymers, manipulation of biomolecules, protein folding, stability of colloid suspensions, enzyme activity, swelling in clays, development of bioactive surfaces, water columns and ion channeling in membranes and scanning probe microscopy (SPM). It will also contribute to the improved performance of moving components in silicon-based micro-electro-mechanical system (MEMS) devices, where water plays a key role in interfacial interactions.

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.

This book characterizes the kinematic and chemical structures of disk-forming regions around low-mass protostellar sources and their interplay based on Atacama Large Millimeter/submillimeter Array (ALMA) observations. It describes the chemical evolution of molecules formed in an interstellar gas using the ALMA observations of 5 Sun-like protostars at a spatial resolution of a few tens au scale, which unveils the physical mechanism of star and planetary formation. The book reviews the author's successful works, focusing on two key findings: (i) A drastic change in the chemical composition of the gas around the centrifugal barrier of the infalling-rotating envelopes, and (ii) the chemical composition in the disk-forming regions, which varies from source to source depending on the chemical characteristics of the parent molecular cloud. These findings are based on the fine characterization of physical structures based on careful kinematic analyses. An additional attraction is theinclusion of the skillful reviews of ALMA observatory and its observation and physical models to describe the observed gas structure.

This book describes insight mechanisms for designing molecular probes and methods that these agents can be used for medical diagnosis in preclinical animal models via optical, MRI and PET imaging. The book has a wealth of schemes of synthesis and methods deduced from pioneers in the field, making it possible to immerse into real-world molecular imaging. Written for graduate student training and practitioners, this book will serve as a teaching material and/or reference for anyone interested in exploring the power of chemical synthesis of imaging agents.

This book focuses on the modern development of techniques for analysis of the hierarchical structure of polymers from both the experimental and theoretical points of view. Starting with molecular and crystal symmetry, the author explains fundamental and professional methods, such as wide- and small-angle X-ray scattering, neutron diffraction, electron diffraction, FTIR and Raman spectroscopy, NMR, and synchrotron radiation. In addition, the author explains another indispensable method, computer simulation, which includes energy calculation, lattice dynamics, molecular dynamics, and quantum chemistry. These various methods are described in a systematic way so that the reader can utilize them for the purpose of 3D structure analysis of polymers. Not only such analytical knowledge but also the preparation techniques of samples necessary for these measurements and the methods of analyzing the experimental data collected in this way are given in a concrete manner. Examples are offered tohelp master the principles of how to clarify the static structures and dynamic structural changes in the phase transitions of various kinds of crystalline polymers that are revealed by these novel methods. The examples are quite useful for readers who want to apply these techniques in finding practical solutions to concrete problems that are encountered in their own research. The principal audience for this book is made up of young professional researchers including those working in industry, but it can also be used as an excellent reference for graduate-level students. This book is the first volume of a two-volume set with Structural Science of Crystalline Polymers: A Microscopically Viewed Structure–Property Relationship being the second volume by the same author.

This book presents experimental work conducted on the International Space Station (ISS) in order to characterize metals and alloys in the liquid state. The internationally recognized authors present and discuss experiments performed in microgravity that enabled the study of the relevant volume and surface related properties free of the restrictions of a gravity-based environment. The collection serves also as a handbook of space experiments using electromagnetic levitation techniques. A summary of recent results provides an overview of the wealth of space experiment data, which will ignite further research activities and inspire academics and industrial research departments for their continuous development.

This book focuses on recent interconnected topics in nanophotonics written by scientists at the forefront of these fields. The book presents results of numerical investigations of light-matter interactions at the nanoscale and in the attosecond regime using first-principles calculations while also discussing recent experimental developments of higher-order harmonic generation for the field of attosecond science. In addition to this, the book reviews recent advances in select topical areas such as highly efficiency solid-state light sources based on nanophotonics, plasmonic photochemical water splitting for efficient energy harvesting, and optical spectroscopy of single-walled carbon nanotubes with quite rich physics for future application in photonics.

This book presents proton-3He elastic scattering experiments conducted at intermediate energies, with the aim of identifying three-nucleon force (3NF) effects in a four-nucleon scattering system. The 3NF plays an essential part in understanding various nuclear phenomena, and few-nucleon scatterings further offers a good opportunity to study the dynamical aspects of 3NFs. In particular, proton-3He scattering is one of the most promising approaches to an iso-spin dependence of 3NFs. The book in-depth explains the achieved development of polarized 3He target system for the proton-3He scattering experiments, and describes successful precise evaluation of the target polarization. The experiments yielded the first precise data for this system and offer a valuable resource for the study of 3NFs.

This book introduces vibronic coupling density and vibronic coupling constant analyses as a way to understand molecular structure and chemical reactions. After quantum study, the behavior of electrons circulating around nuclei led to the principal concept that underlies all explanations in chemistry. Many textbooks have given plausible explanations to clarify molecular structure—for example, the bond elongation of ethylene under anionization and the nonplanar structure of ammonia. Frontier molecular orbital concepts were proposed to visualize the path of chemical reactions, and conventional explanations gave students a familiarity with molecular structures in terms of the electronic state. By contrast, this book offers a more rational and more convincing path to understanding. It starts from the ab initio molecular Hamiltonian and provides systematic, rational approaches to comprehend chemical phenomena. In this way, the book leads the reader to a grasp of the quantitative evaluation of the force applied under the molecular deformation process. As well, guidelines are offered for integrating the traditional “hand-waving” approach of chemistry with more rational and general VCD and VCC alternatives along with the outlook for newly functionalized chemical systems.

This book addresses the nature of the chemical bond in inorganic and coordination compounds. In particular, it explains how general symmetry rules can describe chemical bond of simple inorganic molecules. Since the complexity of studying even simple molecules requires approximate methods, this book introduces a quantum mechanical treatment taking into account the geometric peculiarities of the chemical compound. In the case of inorganic molecules, a convenient approximation comes from symmetry, which constrains both the electronic energies and the chemical bonds. The book also gives special emphasis on symmetry rules and compares the use of symmetry operators with that of Hamiltonian operators. Where possible, the reactivity of molecules is also rationalized in terms of these symmetry properties. As practical examples, electronic spectroscopy and magnetism give experimental confirmation of the predicted electronic energy levels.Adapted from university lecture course notes, this book is the ideal companion for any inorganic chemistry course dealing with group theory.

This book reviews the most significant advances in concepts, methods, and applications of quantum systems in a broad variety of problems in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems. The book contains peer-reviewed contributions written by leading experts in the fields and based on the presentations given at the Twenty-Fourth International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Odessa, Ukraine, in August 2019. This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state-of-the-art and novel trends in quantum chemistry, physics, biology, and their applications.

This book is an invaluable guide to calibrating any infrared spectrum using noble gases as a reference. Featuring a detailed graphical and tabular overview of highly excited (Rydberg) states of neutral noble gases in the infrared range of 700–7000 cm-1, it helps researchers by providing high-precision experimental data that can be used in almost every infrared spectroscopic laboratory.

This book describes the manipulation of molecular properties, such as orientation, structure, and dynamics, of small molecules and molecular clusters isolated in cold inert matrices by using unprecedentedly strong external electrostatic fields. Manipulation of molecules with controllable external forces is a dream of chemists. Molecules are inherently quantum-mechanical systems, control of which potentially can lead to quantum technology, such as quantum sensing and computing. This book demonstrates a combination of the ice film nanocapacitor method and the matrix isolation technique enabled the application of intense external dc electric fields across the isolated molecules and molecular clusters. Changes in molecular states induced by fields were monitored by means of vibrational spectroscopy. Also, the book presents manipulations of the inversion tunneling dynamics of ammonia molecule and the dislocation of acidic proton in hydrogen chloride–water complex. The book shows that the vibrational spectroscopy with the aid of unprecedentedly strong dc electric field can provide rich information on the electrostatic behaviors of molecules and molecular clusters, which underlie the understanding of intermolecular processes and molecular manipulation.

This book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure – it is a prerequisite for determining and understanding most other important properties of molecules. The determination of accurate structures is hampered by a myriad of factors, subjecting the collected data to non-negligible systematic errors. This book explains the origin of these errors and how to mitigate and even avoid them altogether. It features a detailed comparison of the different experimental and computation methods, explaining their interplay and the advantages of their combined use. Armed with this information, the reader will be able to choose the appropriate methods to determine – to a great degree of accuracy – the relevant molecular structure.

This book presents the latest advances and future trends in electron and phonon spectrometrics, focusing on combined techniques using electron emissions, electron diffraction, and phonon absorption and reflection spectrometrics from a substance under various perturbations to obtain new information on bond-electron-phonon dynamics. Discussing the principles of the bond order-length-strength (BOLS) correlation, nonbonding electron polarization (NEP), local bond average (LBA), and multi-field lattice oscillation dynamics for systems under perturbation, the book covers topics like differential photoelectron/phonon spectrometrics (DPS), which distils transition of the length, energy, stiffness and the fraction of bonds upon chemical or physical conditioning; and the derived performance of electrons in various bands in terms of quantum entrapment and polarization. This book appeals to researchers, scientists and engineers in the fields of chemistry, physics, surface and interface science, and materials science and engineering who are interested in electron and phonon spectrometrics.

This book presents mechanics miniaturization trends explored step by step, starting with the example of the miniaturization of a mechanical calculator. The ultra-miniaturization of mechanical machinery is now approaching the atomic scale. In this book, molecule-gears, trains of molecule-gears, and molecule motors are studied -one molecule at a time- on a solid surface, using scanning probe manipulation protocols and in solution as demonstrated in the European project'MEMO'. All scales of mechanical machinery are presented using the various lithography techniques currently available, from the submillimeter to the nanoscale. Researchers and nanomechanical engineers will find new inspirations for the construction of minute mechanical devices which can be used in diverse hostile environments, for example under radiation constraints, on the surface membrane of a living cell or immersed in liquid. The book is presented in a format accessible for university students, in particular for those at the Master and PhD levels.

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 discusses the spectral properties of solid-state laser materials, including emission and absorption of light, the law of radiative and nonradiative transitions, the selection rule for optical transitions, and different calculation methods of the spectral parameters. The book includes a systematic presentation of the authors'own research works in this field, specifically addressing the stimulated nonradiative transition theory and the apparent crystal field model. This volume is helpful resource for researchers and graduate students in the fields of solid spectroscopy and solid-state laser material physics, while also serving as a valuable reference guide for instructors and advanced students of physics.

This handbook presents recent advances and offers a comprehensive reference resource covering the developments in and applications of macrocyclic supramolecular assembly, with a focus on their construction, structural characters and biological functions. The main topics addressed include: Construction and structure of macrocyclic supramolecular assembly – key building blocks, construction methods, structural motifs, and stimuli responsive controlApproach and technology – controllable synthesis, molecular recognition, spectral and thermodynamic study, supramolecular assembly at interfaces, orthogonal self-assembly, the supramolecular organic framwork (SOF), molecular induced aggregation, supramolecule assisted 3D printing, theoretical calculation and molecular simulation Biological applications – chemical and biological sensing, theranostic tools, molecule/ion channels, drug/gene delivery, supramolecule assisted biomolecule production, supramolecule assisted transmembrane transport, supramolecule assisted immunity regulation, supramolecule-based medicinal drug, etc. This handbook appeals to graduate and undergraduate students as well as scientists with interests in supramolecular chemistry, biochemistry, functional material and nanotechnology.

This is the second edition of a well-received book. It provides an up-to-date, concise review of essential topics in the physics of matter, from atoms and molecules to solids, including elements of statistical mechanics. It features over 160 completely revised and enhanced figures illustrating the main physical concepts and the fundamental experimental facts, and discusses selected experiments, mainly in spectroscopy and thermodynamics, within the general framework of the adiabatic separation of the motions of electrons and nuclei. The book focuses on what can be described in terms of independent-particle models, providing the mathematical derivations in sufficient detail for readers to grasp the relevant physics involved. The final section offers a glimpse of more advanced topics, including magnetism and superconductivity, sparking readers'curiosity to further explore the latest developments in the physics of matter.

This book provides a comprehensive overview of the historical development of color science, told through the stories of more than 90 of the most prominent figures in the field and their contributions.The text comprises an extensive set of biographical essays about pioneering scientists in the field of color science, describing their most significant achievements and explaining how their findings influenced the general understanding of color. Grouped by historical period, each part is prefaced with a short introduction that sets the essays into context and helps the reader appreciate the background and the importance of the contributions made.Beginning with classical Greece and the works of Plato and Aristotle, the book goes on in the second part to describe the advances made by Islamic scholars such as Ibn al-Haytham between the 10th and 15th centuries. The third part covers contributions from Roger Bacon and Theodoric of Freiberg in the same period. Part four includes discussions on color formation and visual perception for a time period from about the 16th to the 18th centuries encompassing the Age of Enlightenment. This part addresses the works of nineteen pioneers including Descartes, Boyle, Newton, Goethe, Lambert, Purkynje, Runge, Dalton, Young and Chevreul.The final part is the largest section of the book and covers the most recent discoveries and contributions from pioneers born after 1800 and includes over 60 essays. Among the pioneers listed in this chapter are Nobel laureates, vision scientists including Helmholtz, and Hering, and many other notable color pioneers such as Munsell and Land. This part of the book also includes essays on contemporary figures in color science including Adams, Boynton, Crawford, Hardy, MacAdam, Ostwald and Wyszecki and reviews their contributions to this dynamic field.A useful reference for color scientists, science historians, artists and others, Pioneers of Color Science offers a fascinating insight into the development of color science and the nature of scientific advancement.

This book presents computer simulations using molecular dynamics techniques in statistical physics, with a focus on macromolecular systems. The numerical methods are introduced in the form of computer algorithms and can be implemented in computers using any desired computer programming language, such as Fortran 90, C/C++, and others. The book also explains how some of these numerical methods and their algorithms can be implemented in the existing computer programming software of macromolecular systems, such as the CHARMM program. In addition, it examines a number of advanced concepts of computer simulation techniques used in statistical physics as well as biological and physical systems. Discussing the molecular dynamics approach in detail to enhance readers understanding of the use of this method in statistical physics problems, it also describes the equations of motion in various statistical ensembles to mimic real-world experimental conditions. Intended for graduate students and research scientists working in the field of theoretical and computational biophysics, physics and chemistry, the book can also be used by postgraduate students of other disciplines, such as applied mathematics, computer sciences, and bioinformatics. Further, offering insights into fundamental theory, it as a valuable resource for expert practitioners and programmers and those new to the field.

This book is about the structure of multielectron atoms and predominantly adopts a perturbative approach to the total Hamiltonian. A key concept is the central-field approximation and, beyond the standard LS-coupling and jj-coupling schemes, intermediate cases are also treated. After that, the book covers hyperfine structure and other nuclear effects, as well as interactions with static external fields. Throughout the book, an analytical approach is adopted. Working knowledge of basic quantum mechanics (including the non-relativistic hydrogen atom, basic angular momentum and perturbation theory) is assumed, and it begins with a brief recap of the hydrogen orbitals, before turning towards the symmetry aspects of multi-electron atoms, spin-orbit interaction and couplings of angular momenta.

This handbook presents structural data on free polyatomic molecules. Since the structure of molecules defines the chemical, physical and biological properties of matter, this information is crucial for understanding, explaining and predicting chemical reactions and biochemical processes, developing new drugs and materials as well as studying interstellar media. Covering the structural data published between 2009 and 2017, this book supplements the previous Landolt–Börnstein volumes “Structure Data of Free Polyatomic Molecules” (eds. K. Kuchitsu, N. Vogt, M. Tanimoto), which included data from the literature published up to 2008. It systematizes and describes peculiarities of molecular structures for about 1000 compounds studied mainly by gas-phase electron diffraction and rotational spectroscopy. All structures are given in three-dimensional representations.

Systems of trapped ions and systems of ultracold Rydberg atoms are used at the forefront of quantum physics research and they make strong contenders as platforms for quantum technologies. Trapped Rydberg ions are a new hybrid technology envisaged to have both the exquisite control of trapped ion systems and the strong interactions of Rydberg atoms.In this work a single trapped Rydberg ion is experimentally investigated. A trapped strontium ion is excited to Rydberg states using two ultraviolet lasers. Effects of the strong trapping electric fields on the highly-sensitive Rydberg ion are studied. After mitigating unwanted trap effects, the ion is coherently excited to Rydberg states and a quantum gate is demonstrated. This thesis lays much of the experimental groundwork for research using this novel system.

This book focuses on the study of the interfacial water using molecular dynamics simulation and experimental sum frequency generation spectroscopy. It proposes a new definition of the free O-H groups at water-air interface and presents research on the structure and dynamics of these groups. Furthermore, it discusses the exponential decay nature of the orientation distribution of the free O-H groups of interfacial water and ascribes the origin of the down pointing free O-H groups to the presence of capillary waves on the surface. It also describes how, based on this new definition, a maximum surface H-bond density of around 200 K at ice surface was found, as the maximum results from two competing effects. Lastly, the book discusses the absorption of water molecules at the water–TiO2 interface. Providing insights into the combination of molecular dynamics simulation and experimental sum frequency generation spectroscopy, it is a valuable resource for researchers in the field.

The interactions of DNA with force are central to manifold fields of inquiry, including the de novo design of DNA nanostructures, the use of DNA to probe the principles of biological self-assembly, and the operation of cellular nanomachines. This work presents a survey of three distinct ways coarse-grained simulations can help characterize these interactions. A non-equilibrium energy landscape reconstruction technique is validated for use with the oxDNA model and a practical framework to guide future applications is established. A novel method for calculating entropic forces in DNA molecules is outlined and contrasted with existing, flawed approaches. Finally, a joint experimental-simulation study of large DNA origami nanostructures under force sheds light on design principles and, through vivid illustrations, their unfolding process. This text provides an accessible and exciting launching point for any student interested in the computational study of DNA mechanics and force interactions.

This book describes advanced research on the structures and photochemical properties of polyatomic molecules and molecular clusters having various functionalities under cold gas-phase conditions. Target molecules are crown ethers, polypeptides, large size protonated clusters, metal clusters, and other complex polyatomic molecules of special interest. A variety of advanced frequency and time-domain laser spectroscopic methods are applied. The book begins with the principle of an experimental setup for cold gas-phase molecules and various laser spectroscopic methods, followed by chapters on investigation of specific molecular systems. Through a molecular-level approach and analysis by quantum chemical calculation, it is possible to learn how atomic and molecular-level interactions (van der Waals, hydrogen-bonding, and others) control the specific properties of molecules and clusters. Those properties include molecular recognition, induced fitting, chirality, proton and hydrogen transfer, isomerization, and catalytic reaction. The information will be applicable to the design of new types of functional molecules and nanoparticles in the broad area that includes applied chemistry, drug delivery systems, and catalysts.

This book discusses the development of Fano-based techniques and reveals the characteristic properties of various wave processes by studying interference phenomena. It explains that the interaction of discrete (localized) states with a continuum of propagation modes leads to Fano interference effects in transmission, and explores novel coherent effects such as bound states in the continuum accompanied by collapse of Fano resonance. Originating in atomic physics, Fano resonances have become one of the most appealing phenomena of wave scattering in optics, microwaves, and terahertz techniques. The generation of extremely strong and confined fields at a deep subwavelength scale, far beyond the diffraction limit, plays a central role in modern plasmonics, magnonics, and in photonic and metamaterial structures. Fano resonance effects take advantage of the coupling of these bound states with a continuum of radiative electromagnetic waves. With their unique physical propertiesand unusual combination of classical and quantum structures, Fano resonances have an application potential in a wide range of fields, from telecommunication to ultrasensitive biosensing, medical instrumentation and data storage. Including contributions by international experts and covering the essential aspects of Fano-resonance effects, including theory, modeling and design, proven and potential applications in practical devices, fabrication, characterization and measurement, this book enables readers to acquire the multifaceted understanding required for these multidisciplinary challenges.

In Reactions, bestselling author Theodore Gray demonstrates, through stunning, never-before-seen images and illustrations, how molecules interact and change in ways that are essential to our existence. With Reactions, Theodore Gray completes the journey through the chemical world that began with the tour de force The Elements and continued with Molecules. In The Elements Gray showed us a never-before-seen photographic view of the 118 elements in the periodic table. In Molecules, he showed us how the elements combine to form the matter that makes up our world. At last, we've arrived at the final step in the chemical process. Reactions begins with a recap of elements and molecules and the goes on to explain the concepts that characterize a chemical reaction, including energy, entropy, and time. Gray introduces us to his favorite reactions, from those characterized by ignition and explosion, to photosynthesis, to'The Boring Chapter'in which he dives deep into reactions like paint drying, grass growing, and water boiling. Reactions is the spectacular finale of the three-act chemical drama that Gray has illustrated for us over the years in his engaging, entertaining, and inimitable way.

This second edition of an extremely well-received book presents more than 250 nonrelativistic quantum mechanics problems of varying difficulty with the aim of providing students didactic material of proven value, allowing them to test their comprehension and mastery of each subject. The coverage is extremely broad, from themes related to the crisis of classical physics through achievements within the framework of modern atomic physics to lively debated, intriguing aspects relating to, for example, the EPR paradox, the Aharonov-Bohm effect, and quantum teleportation. Compared with the first edition, a variety of improvements have been made and additional topics of interest included, especially focusing on elementary potential scattering. The problems themselves range from standard and straightforward ones to those that are complex but can be considered essential because they address questions of outstanding importance or aspects typically overlooked in primers. The book offers students both an excellent tool for independent learning and a ready-reference guide they can return to later in their careers.

This is the physical chemistry textbook for students with an affinity for computers! It offers basic and advanced knowledge for students in the second year of chemistry masters studies and beyond. In seven chapters, the book presents thermodynamics, chemical kinetics, quantum mechanics and molecular structure (including an introduction to quantum chemical calculations), molecular symmetry and crystals. The application of physical-chemical knowledge and problem solving is demonstrated in a chapter on water, treating both the water molecule as well as water in condensed phases.Instead of a traditional textbook top-down approach, this book presents the subjects on the basis of examples, exploring and running computer programs (Mathematica®), discussing the results of molecular orbital calculations (performed using Gaussian) on small molecules and turning to suitable reference works to obtain thermodynamic data. Selected Mathematica® codes are explained at the end of each chapter and cross-referenced with the text, enabling students to plot functions, solve equations, fit data, normalize probability functions, manipulate matrices and test physical models. In addition, the book presents clear and step-by-step explanations and provides detailed and complete answers to all exercises. In this way, it creates an active learning environment that can prepare students for pursuing their own research projects further down the road.Students who are not yet familiar with Mathematica® or Gaussian will find a valuable introduction to computer-based problem solving in the molecular sciences. Other computer applications can alternatively be used. For every chapter learning goals are clearly listed in the beginning, so that readers can easily spot the highlights, and a glossary in the end of the chapter offers a quick look-up of important terms.

This book offers an up-to-date, compact presentation of basic topics in the physics of matter, from atoms to molecules to solids, including elements of statistical mechanics. The adiabatic separation of the motion of electrons and nuclei in matter and its spectroscopic implications are outlined for molecules and recalled regularly in the study of the dynamics of gases and solids. Numerous experiments are described and more than 160 figures give a clear visual impression of the main concepts. Sufficient detail of mathematical derivations is provided to enable students to follow easily. The focus is on present-day understanding and especially on phenomena fitting various independent-particle models. The historical development of this understanding, and phenomena such as magnetism and superconductivity, where interparticle interactions and nonadiabatic effects play a crucial role, are mostly omitted. A final outlook section stimulates the curiosity of the reader to pursue the study of such advanced topics in graduate courses.

These seven lectures are intended to serve as an introduction for beginning graduate students to the spectra of small molecules. The author succeeds in illustrating the concepts by using language and metaphors that capture and elegantly convey simple insights into dynamics that lie beyond archival molecular constants. The lectures can simultaneously be viewed as a collection of interlocking special topics that have fascinated the author and his students over the years. Though neither a textbook nor a scholarly monograph, the book provides an illuminating perspective that will benefit students and researchers alike.

This textbook, now in its third edition, provides a formative introduction to the structure of matter that will serve as a sound basis for students proceeding to more complex courses, thus bridging the gap between elementary physics and topics pertaining to research activities. The focus is deliberately limited to key concepts of atoms, molecules and solids, examining the basic structural aspects without paying detailed attention to the related properties. For many topics the aim has been to start from the beginning and to guide the reader to the threshold of advanced research. This edition includes four new chapters dealing with relevant phases of solid matter (magnetic, electric and superconductive) and the related phase transitions. The book is based on a mixture of theory and solved problems that are integrated into the formal presentation of the arguments. Readers will find it invaluable in enabling them to acquire basic knowledge in the wide and wonderful field of condensed matter and to understand how phenomenological properties originate from the microscopic, quantum features of nature.

This text provides an introduction to the science that governs the interaction of light and matter (in the gas phase). It provides readers with the basic knowledge to exploit the light-matter interaction to develop quantitative tools for gas analysis (i.e. optical diagnostics) and understand and interpret the results of spectroscopic measurements. The authors pair the basics of gas‐phase spectroscopy with coverage of key optical diagnostic techniques utilized by practicing engineers and scientists to measure fundamental flow‐field properties. The text is organized to cover three sub‐topics of gas‐phase spectroscopy: (1) spectral line positions, (2) spectral line strengths, and (3) spectral lineshapes by way of absorption, emission, and scattering interactions. The latter part of the book describes optical measurement techniques and equipment. Key subspecialties include laser induced fluorescence, tunable laser absorption spectroscopy, and wavelength modulation spectroscopy. It is idealfor students and practitioners across a range of applied sciences including mechanical, aerospace, chemical, and materials engineering.

Arterial stiffness is an emerging risk factor with important implications for cardiovascular disease risk. Herein, we concisely summarize the physiological and pathophysiological aspects of arterial stiffening, and highlight the importance of increased arterial stiffness for future cardiovascular events. Factors contributing to increased arterial stiffness such as advancing age, obesity, race, sex differences and cardiorespiratory fitness are examined while elucidating the potential underlying mechanisms for each scenario. To conclude, we discuss novel interventions to prevent and/or reverse the arterial stiffening process in order to reduce cardiovascular risk.This book also:Overviews the cellular and molecular mechanisms of arterial stiffnessDiscusses the implications of arterial stiffness in target organ damage

分子性物質をめぐる物性研究の基礎から注目テーマまで解説。〔内容〕分子性結晶とは／電子相関と金属絶縁体転移／スピン液体／磁場誘起超伝導／電界誘起相転移／質量のないディラック電子／電子型誘電体／光誘起相転移と超高速光応答

In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, 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. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

This book describes the basic physical principles of atomic spectroscopy and the absorption and emission of radiation in astrophysical and laboratory plasmas. It summarizes the basics of electromagnetism and thermodynamics and then describes in detail the theory of atomic spectra for complex atoms, with emphasis on astrophysical applications. Both equilibrium and non-equilibrium phenomena in plasmas are considered. The interaction between radiation and matter is described, together with various types of radiation (e.g., cyclotron, synchrotron, bremsstrahlung, Compton). The basic theory of polarization is explained, as is the theory of radiative transfer for astrophysical applications. Atomic Spectroscopy and Radiative Processes bridges the gap between basic books on atomic spectroscopy and the very specialized publications for the advanced researcher: it will provide under- and postgraduates with a clear in-depth description of theoretical aspects, supported by practical examples of applications.

This book introduces systematically the operator method for the solution of the Schrödinger equation. This method permits to describe the states of quantum systems in the entire range of parameters of Hamiltonian with a predefined accuracy. The operator method is unique compared with other non-perturbative methods due to its ability to deliver in zeroth approximation the uniformly suitable estimate for both ground and excited states of quantum system. The method has been generalized for the application to quantum statistics and quantum field theory. In this book, the numerous applications of operator method for various physical systems are demonstrated. Simple models are used to illustrate the basic principles of the method which are further used for the solution of complex problems of quantum theory for many-particle systems. The results obtained are supplemented by numerical calculations, presented as tables and figures.

Atom tunneling phenomena are a new paradigm in the science of materials. This book provides a wealth of interesting information about atom tunneling phenomena in physics, chemistry and biology. Topics include the theory of atom tunneling reactions, conclusive evidence and controlling factors for such reactions in solid hydrogen, tunneling dislocation motion, coherent tunneling diffusion, the production of interstellar molecules and semiconductors using tunneling reactions, the effect of atom tunneling on molecular structure and crystalline structure, the suppression of mutation and cancer by an atom tunneling reaction of vitamin C, and atom tunneling reactions of vitamin E and of enzymes. This book provides graduate students and nonspecialist readers with fascinating insights into the world of atom tunneling phenomena.