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This book discusses current techniques and instrumentation for cluster chemistry. It addresses both the experimental and theoretical aspects of gas-phase metal cluster reactivities, especially those pertaining to pollution removal, energetic reactions and corrosion and anticorrosion. These metal cluster systems have attracted enormous interest as they display a completely new class of physical, chemical, electronic, magnetic and catalytic properties. As these properties change with size and composition, it can thus be understood how their nature evolves from atoms to bulk solids. The book offers readers a basic understanding of the structural chemistry and reactivity of metal clusters in both gas-phase and wet chemistry. Further, the lessons they learn here regarding metal cluster chemistry will prepare researchers for the study of condensed phase dynamics that pertain to wet chemical synthesis, soft-landing deposition and cluster assembly.

These proceedings are the result of the third international workshop on Desorption Induced by Electronic Transitions, DIET III, which took place on Shelter Island, NY, May. 20-22, 1987. The work contained in this volume is an excellent summary of the current status of the field and should be a valuable reference text for both'seasoned'researchers and newcomers in the field of DIET. Based on the success of the meeting it seems clear that interest and enthusiasm in the field is strong. It is also apparent, from the many lively discussions during the meeting, that many unanswered questions (and controversies) remain to be solved. It was particularly pleasing to see many new participants from new and rapidly advancing fields, ranging from gas phase dynamics to semiconductor processing. The resulting cross-fertilization from these separate but related fields is playing an important role in helping us understand desorption processes at solid surfaces. In general, the topics covered during the course of the workshop over­ lapped those of both DIET I and DIET II. However, clear advances have been made and in general there is a much more sophisticated understand­ ing of the physics and chemistry of stimulated desorption. Of particular note in this regard is the gas phase research highlighted in this workshop by the work of Nenner et al., where new results indicate that in the gas phase, photodissociation can precede or compete strongly with autoion­ ization and other electronic relaxation pathways.

Dynamical processes in molecules like bond shaking, breaking or making c- monlytakeplaceonatimescalefromthepico-downtothefemtosecondrange. Theadventofequallyfastlasersourcesandreal-timeobservationschemeslike pump-probe spectroscopy has facilitated the direct insight into such processes wheninitiatedbylight. Inparallelthedevelopmentofadvancedcomputational methods treating the dynamics of photoexcited molecular systems allowed a convergence between theoretical description and experimental observation of such ultrafast dynamical processes. Consequently, the idea emerged, not only to analyze, but also to control molecular dynamics in real time by adequately designed light?elds. Stimulated by theoretical concepts for in?uencing the motion of molecular wave packets by means of simple few-parameter elect- magnetic?eld sequences, experiments were driven toward a practical reali- tion of arbitrarily shaped laser pulses. This development culminated in the active feedback control of even complex systems. In addition this o?ers the unique possibility not only to determine the outcome of chemical reactions, butalsotoretrievespeci?cinformationaboutthechosendynamicalpathways, that is, to perform analysis by control. This book illustrates a vital research?eld by covering a broad spectrum of molecular systems with growing complexity while demonstrating at the same time the convergence of experimental and theoretical approaches. After a g- eral introduction in Chapter 1, Chapter 2 starts with small isolated molecules in the unperturbed environment of the gas phase and Chapter 3 proceeds to more complex systems, but still in vacuum. A higher level of complexity is then reached in Chapter 4 where small molecules in a rare gas matrices are discussed serving as prototypeexamples for condensed phase dynamics.

This book compiles selected publications authored or co-authored by the editor to present a comprehensive understanding of following topics: (1) density functional theory and CALPHAD modeling; (2) computational tools; and (3) applications of computational thermodynamics. It is noted that while entropy at one scale is well represented by standard statistical mechanics in terms of probability of individual configurations at that scale, the theory capable of counting total entropy of a system from different scales is lacking. The zentropy theory provides a nested form for configurational entropy enabling multiscale modeling to account for disorder and fluctuations from the electronic scale based on quantum mechanics to the experimental scale based on statistical mechanics using free energies of individual configurations rather than their total energies in standard statistical mechanics. The predictions from the zentropy theory demonstrate remarkable agreements with experimental observations for magnetic transitions and associated emergent behaviors of strongly correlated metals and oxides, including singularity and instability at critical points and positive and negative thermal expansions, without the need of additional truncated models and fitting model parameters beyond density function theory. This paves the way to provide the predicted phase equilibrium data for high throughput predictive CALPHAD modeling of complex material systems, and those individual configurations may thus be considered as the genomic building blocks of individual phases in the spirit of Materials Genome®.

This book compiles selected publications authored or co-authored by the editor to present a comprehensive understanding of following topics: (1) fundamentals of thermodynamics, Materials Genome®, and zentropy theory; (2) zentropy theory for prediction of positive and negative thermal expansions. It is noted that while entropy at one scale is well represented by standard statistical mechanics in terms of probability of individual configurations at that scale, the theory capable of counting total entropy of a system from different scales is lacking. The zentropy theory provides a nested form for configurational entropy enabling multiscale modeling to account for disorder and fluctuations from the electronic scale based on quantum mechanics to the experimental scale based on statistical mechanics using free energies of individual configurations rather than their total energies in standard statistical mechanics. The predictions from the zentropy theory demonstrate remarkable agreements with experimental observations for magnetic transitions and associated emergent behaviors of strongly correlated metals and oxides, including singularity and instability at critical points and positive and negative thermal expansions, without the need of additional truncated models and fitting model parameters beyond density function theory. This paves the way to provide the predicted phase equilibrium data for high throughput predictive CALPHAD modeling of complex material systems, and those individual configurations may thus be considered as the genomic building blocks of individual phases in the spirit of Materials Genome®.

From a perspective of precision instrumentation, this book provides a guided tour to readers on exploring the inner workings of atomic force microscopy (AFM). Centered around AFM, a broad range of mechatronic system topics are covered including mechanics, sensors, actuators, transmission design, system identification, signal processing, dynamic system modeling, controller. With a solid theoretical foundation, practical examples are provided for AFM subsystem level design on nano-positioning system, cantilever probe, control system and system integration. This book emphasizes novel development of active cantilever probes with embedded transducers, which enables new AFM capabilities for advanced applications. Full design details of a low-cost educational AFM and a Scale Model Interactive Learning Extended Reality (SMILER) toolkit are provided, which helps instructors to make use of this book for curriculum development. This book aims to empower AFM users with deeper understanding of theinstrument to extend AFM functionalities for advanced state-of-the-art research studies. Going beyond AFM, materials presented in this book are widely applicable to precision mechatronic system design covered in many upper-level graduate courses in mechanical and electrical engineering to cultivate next generation instrumentalists.

Novel Treatments of Strong Correlations, Volume 90 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Topics covered include Coupled Cluster, Stochastic CC, NOFT, Breaking the Symmetry Dilemma : Capturing Strong-Correlations by Restoration of Broken Symmetry Solutions, Flexible wavefunctions, Electronic Coupling to Optical Cavity Modes, Multireference Perturbation Theories Based on the Dyall Hamiltonian, The GW Approximation: A Quantum Chemistry Perspective, Geminals, and more. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in Advances in Quantum Chemistry series - Updated release includes the latest information on this timely topic

Spontaneous pattern formation in nonlinear dissipative systems far from equilibrium is a paradigmatic case of emergent behaviour associated with complex systems. It is encountered in a great variety of settings, both in nature and technology, and has numerous applications ranging from nonlinear optics through solid and fluid mechanics, physical chemistry and chemical engineering to biology.This book is a first-hand account by one of the leading players in this field, which gives in-depth descriptions of analytical methods elucidating the complex evolution of nonlinear dissipative systems, and brings the reader to the forefront of current research.Since the publication of the first edition, applications of the theory of nonlinear dynamics have been substantially extended to the novel area of active systems, largely motivated by problems of biophysics and biomorphic technology. These problems typically involve media with internal orientation. This new edition incorporates a chapter discussing dynamics of liquids and soft solids with internal orientation, including special features of their instabilities and motion of topological defects, which form the background for various applications to the motion of cells, tissues, and activated soft materials. The contents of the first edition have also been substantially reworked, improving graphics, emphasizing more complex secondary instabilities, and dropping some material pertaining to dynamical systems.This book caters for graduate students and young researchers from many pertinent areas including applied mathematics, physical chemistry, chemical engineering and biophysics, as well as the seasoned scientist in search of a modern source of reference.

The encyclopedia consists 13 subareas as follows:1: Synthesis and Characterisation of Ionic Liquids (Section Editors: Prof. Fu-Wei Li and Prof. Zhen Li)2: Physicochemical Properties of Ionic Liquids (Section Editors: Asso. Prof. Qing Zhou, Prof. Xingmei Lu and Prof. Xiaoyan Ji)3: Computational and Theoretical Modeling of Ionic Liquids (Section Editors: Prof. Guang Feng and Prof. Peter T. Cummings)4: Toxicology and Biodegradation of Ionic Liquids (Section Editors: Prof. Chunxi Li and Prof. Stefan Stolte)5: Ionic Liquids in Electrochemistry (Section Editors: Prof. Yingying Lu, Prof. Houlong Zhuang and Prof. Chuan Zhao)6. Ionic Liquids in Organic Reaction (Section Editors: Prof. Liang-Nian He and Prof. Bhalchandra M. Bhanage)7. Ionic Liquids in Separation (Section Editors: Prof. Huabin Xing)8. Ionic Liquids in Biomass and Biomolecules (Section Editors: Prof. Toshiyuki Itoh and Prof. Jian Sun)9. Ionic Liquids in Materials Science (Section Editors: Prof. Sheng Dai and Prof. Tao Wang)10. Ionic Liquids in Polymer Science (Section Editors: Asso. Prof. Jinming Zhang and Prof. Jun Zhang)11. Ionic Liquids in Environmental Science (Section Editors: Prof. Tiancheng Mu, Prof. Arunprakash T. Karunanithi and Prof. Yingxiong Wang)12. Ionic Liquids in Green Chemistry (Section Editors: Prof.Buxing Han and Prof. Peter Licence)13. Emerging Applications of Ionic Liquids (Pharmacology, Food Science, Agriculture, Nuclear Science Technology, Optics) (Section Editors: Prof. Zhonghao Li and Prof. Maya Guncheva)This encyclopedia is systematic and comprehensive, with detailed descriptions about theory, technology, and industrial applications. This encyclopedia is valuable for students, researchers and industrial players, giving them a quick understanding and overview of ionic liquids in various aspects.

Since the early 20th century, X-ray and electron scattering has provided a powerful means by which the location of atoms can be identified in gas-phase molecules and condensed matter with sub-atomic spatial resolution. Scattering techniques can also provide valuable observables of the fundamental properties of electrons in matter such as an electron's spin and its energy. In recent years, significant technological developments in both X-ray and electron scattering have paved the way to time-resolved analogues capable of capturing real-time snapshots of transient structures undergoing a photochemical reaction. Structural Dynamics with X-ray and Electron Scattering is a two-part book that firstly introduces the fundamental background to scattering theory and photochemical phenomena of interest. The second part discusses the latest advances and research results from the application of ultrafast scattering techniques to imaging the structure and dynamics of gas-phase molecules and condensed matter. This book aims to provide a unifying platform for X-ray and electron scattering.

Encyclopedia of Nanomaterials, Three Volume Set provides a comprehensive reference work on the creation, characterization, property and processing of nanomaterials. Sections cover the synthesis, functionalization, assembly and characterization of nanomaterials, their chemical, physical and biological properties, their processing in the form of coating, special texture and surface patterns, nanodevice fabrication, large-scale manufacturing, and their health and environmental impacts. Focusing on the fundamental concepts of nanomaterials and the key processes to understand, manipulate, and process them, this reference gives readers the ability to design and produce nanomaterials according to the requirements of their specific applications. Further, this encyclopedia includes sections that specifically discuss the large-scale manufacture of nanomaterials and the possible environmental and health impacts of their widespread use in many practical settings. It is written for graduate students and researchers in various fields, including biomedicine, pharmaceutical industry, energy, environmental science, catalysis, etc. - Provides a one-stop resource for researchers with its comprehensive coverage of foundational information on nanomaterials - Presents a systematic and detailed introduction of a subtopic of nanomaterials - Emphasizes fundamental concepts rather than describing specific applications - Includes topics important for practical applications such as large-scale manufacturing, film processing, and possible environmental and health impacts

The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes.Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis. - Provides readers with the key information needed to gain a good overview of contemporary chemical reactivity studies and a clear understanding of the theory behind state-of-the-art methods in the field - Highlights advances in the computational descriptions of reactivity, including reactivity in confined environments, conceptual density functional theory, and multi-reference quantum chemistry - Provides comprehensive coverage by consolidating the knowledge of many well-known researchers in the field from around the world

The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research.For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.

The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research.For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.

This edited volume, with contributions from the Computer Aided Engineering for Batteries (CAEBAT) program, provides firsthand insights into nuances of implementing battery models in actual geometries. It discusses practical examples and gaps in our understanding, while reviewing in depth the theoretical background and algorithms. Over the last ten years, several world-class academics, automotive original equipment manufacturers (OEMs), battery cell manufacturers and software developers worked together under an effort initiated by the U.S. Department of Energy to develop mature, validated modeling tools to simulate design, performance, safety and life of automotive batteries. Until recently, battery modeling was a niche focus area with a relatively small number of experts. This book opens up the research topic for a broader audience from industry and academia alike. It is a valuable resource for anyone who works on battery engineering but has limited hands-on experience with coding.

This book comprehensively reviews assorted types of coatings, their applications, and various strategies employed by several scientists and researchers to fabricate them. Exclusively, the recent progress in computational strategies that are helpful to optimize the best suitable coating formulation before one goes for the real-time fabrication has been discussed in detail. And this book is also intended to shed light on the computational modeling techniques that are used in the characterization of various coating materials. It covers mechanisms, salient features, formulations, important aspects, and case studies of coatings utilized for various applications. The latest research in this area as well as possible avenues of future research is also highlighted to encourage the researchers.

Charge and Energy Transfer Dynamics in Molecular Systems Comprehensive resource offering knowledge on charge and energy transfer dynamics in molecular systems and nanostructures Charge and Energy Transfer Dynamics in Molecular Systems provides a unified description of different charge and energy transfer phenomena in molecular systems with emphasis on the theory, bridging the regimes of coherent and dissipative dynamics and thus presenting classic rate theories as well as modern treatments of ultrafast phenomena. Starting from microscopic models, the common features of the different transfer processes are highlighted, along with applications ranging from vibrational energy flow in large polyatomic molecules, the motion of protons in solution, up to the concerted dynamics of electronic and nuclear degrees of freedom in molecules and molecular aggregates. The newly revised and updated Fourth Edition contains a more detailed coverage of recent developments in density matrix theory, mixed quantum-classical methods for dynamics simulations, and a substantially expanded treatment of time-resolved spectroscopy. The book is written in an easy-to-follow style, including detailed mathematical derivations, thus making even complex concepts understandable and applicable. Charge and Energy Transfer Dynamics in Molecular Systems includes information on: Electronic and vibrational molecular states, covering molecular Schrödinger equation, Born—Oppenheimer separation and approximation, Hartree-Fock equations and other electronic structure methods Dynamics of isolated and open quantum systems, covering multidimensional wave packet dynamics, and different variants of density operator equations Interaction of molecular systems with radiation fields, covering linear and nonlinear optical response using the correlation function approach Intramolecular electronic transitions, covering optical transition and internal conversion processes Transfer processes of electrons, protons, and electronic excitation energy Providing in-depth coverage of the subject, Charge and Energy Transfer Dynamics in Molecular Systems is an essential resource for anyone working on timely problems of energy and charge transfer in physics, chemistry and biophysics as well as for all engaged in nanoscience and organic electronics.

Comprehensive Computational Chemistry stands as an authoritative publication, comprising over 150 chapters that encompass the entire spectrum of the field. It delves into the foundational principles of theoretical methods, the development of algorithms and software packages, and their extensive applications in various domains, including atmospheric chemistry, biochemistry, materials science, and medicinal chemistry.Edited by a team of world-renowned scientists, this four-volume set covers everything from the theoretical foundations of quantum chemistry to the intricacies of modeling chemical reactions, exploring excited electronic states, and delving into the dynamics of molecular systems. It also sheds light on the critical role of computational chemistry in understanding and designing highly specific and efficient catalysts for various applications.Whether you are entering the field, an accomplished scientist, or an ambitious undergraduate student,'Comprehensive Computational Chemistry'is an invaluable resource for navigating the ever-evolving landscape of computational chemistry.Computational chemistry is a rapidly evolving discipline with growing relevance in various scientific domains. This groundbreaking reference resource is poised to shape the trajectory of the field and push its boundaries into uncharted territories. - Offers readers a'one-stop', comprehensive resource for access to a wealth of information to fully support their research and activities in this area. - Provides an excellent overview of the field - Presents contemporary information that covers theoretical and computational chemistry

Properties and Functionalization of Graphene: Computational Chemistry Approaches, Volume 21 shows how computational chemistry can be used to explore molecular interactions when modeling and manipulating graphene's properties for varied applications. Sections compare results and experimental evidence, cover the experimental techniques employed in the functionalization of graphene and associated challenges, and delve into the properties of functionalized graphene. Under the guidance of its expert editor, this book shares insights from a global team of specialists, making it an authoritative, practical guide for all those studying, developing or applying graphene across a whole range of fields. - Provides practical insights into the latest computational approaches used in modeling the properties of functionalized graphene - Includes detailed methods and step-by-step guidance on key processes that are supported throughout with examples - Highlights the electronic properties of functionalized graphene

Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.

This book highlights some of the latest advances in nanotechnology and nanomaterials from leading researchers in Ukraine, Europe and beyond. It features contributions presented at the 8th International Science and Practice Conference Nanotechnology and Nanomaterials (NANO2020), which was held on August 26–29, 2020 at Lviv Polytechnic National University, and was jointly organized by the Institute of Physics of the National Academy of Sciences of Ukraine, University of Tartu (Estonia), University of Turin (Italy), and Pierre and Marie Curie University (France). Internationally recognized experts from a wide range of universities and research institutions share their knowledge and key findings on material properties, behavior, and synthesis. This book's companion volume also addresses topics such as nano-optics, energy storage, and biomedical applications.

This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.

This book embraces all physiochemical aspects of the structure and molecular dynamics of water, focusing on its role in biological objects, e.g. living cells and tissue, and in the formation of functionally active structures of biological molecules and their ensembles. Water is the single most abundant chemical found in all living things. It offers a detailed look into the latest modern physical methods for studying the molecular structure and dynamics of the water and provides a critical analysis of the existing literature data on the properties of water in biological objects. Water as a chemical reagent and as a medium for the formation of conditions for enzymatic catalysis is a core focus of this book. Although well suited for active researchers, the book as a whole, as well as each chapter on its own, can be used as fundamental reference material for graduate and undergraduate students throughout chemistry, physics, biophysics and biomedicine.

This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.

This book highlights the need for studying multi-state models analytically for understanding the physics of molecular processes. An intuitive picture about recently solved models of statistical and quantum mechanics is drawn along with presenting the methods developed to solve them. The models are relevant in the context of molecular processes taking place in gaseous phases and condensed phases, emphasized in the introduction. Chapter 1 derives the arisal of multi-state models for molecular processes from the full Hamiltonian description. The model equations are introduced and the literature review presented in short. In Chapter 2, the time-domain methods to solve Smoluchowski-based reaction-diffusion systems with single-state and two-state descriptions are discussed. Their corresponding analytical results derive new equilibrium concepts in reversible reactions and studies the effect of system and molecular parameters in condensed-phase chemical dynamics. In Chapter 3, time-domain methods to solve quantum scattering problems are developed. Along side introducing a brand new solvable model in quantum scattering, it discusses transient features of quantum two-state models. In interest with electronic transitions, a new solvable two-state model with localized non-adiabatic coupling is also presented. The book concludes by proposing the future scope of the model, thereby inviting new research in this fundamentally important and rich applicable field.​

This book provides details of the basic frameworks and characteristics of processes occurring in electronically excited states of small molecules, complexes, and clusters. It discusses the perturbations in electronically excited valence states of molecules induced by intramolecular interaction and intermolecular interactions, which occur in collisions and optically populated, weakly bound complexes. Further, it describes the kinetics and mechanisms of photoprocesses in simple molecules and recombination accompanied by radiation. The book also offers information on general kinetics for gas-phase processes and basic theoretical frameworks for elementary processes. It features many useful problems, making it a valuable resource for students and researchers in molecular spectroscopy/molecular physics and chemical physics/physical chemistry.

This book offers a balanced and comprehensive guide to the core principles, fundamental properties, experimental approaches, and state-of-the-art applications of two major groups of emerging non-volatile memory technologies, i.e. spintronics-based devices as well as resistive switching devices, also known as Resistive Random Access Memory (RRAM). The first section presents different types of spintronic-based devices, i.e. magnetic tunnel junction (MTJ), domain wall, and skyrmion memory devices. This section describes how their developments have led to various promising applications, such as microwave oscillators, detectors, magnetic logic, and neuromorphic engineered systems. In the second half of the book, the underlying device physics supported by different experimental observations and modelling of RRAM devices are presented with memory array level implementation. An insight into RRAM desired properties as synaptic element in neuromorphic computing platforms from material and algorithms viewpoint is also discussed with specific example in automatic sound classification framework.

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.

This book presents new approaches that offer a better characterization of the interrelationship between crystalline and amorphous phases. In recent years, the use of dielectric spectroscopy has significantly improved our understanding of crystallization. The combination of modern scattering methods, using either synchrotron light or neutrons and infrared spectroscopy with dielectrics, is now helping to reveal modifications of both crystalline and amorphous phases. In turn, this yields insights into the underlying physics of the crystallization process in various materials, e.g. polymers, liquid crystals and diverse liquids. The book offers an excellent introduction to a valuable application of dielectric spectroscopy, and a helpful guide for every scientist who wants to study crystallization processes by means of dielectric spectroscopy.

This book explores various aspects of biophysics, from neurobiology to quantum biology and the consciousness of human beings and in the universe. It examines eight different areas of natural intelligence, ranging from time crystals found in chemical biology, to the vibrations and the resonance of proteins, and also discusses hierarchical communication in various biological systems. Written by senior and experts in the field in language that is lucid and easy to understand, it is a valuable reference resource for researchers and practitioners in academia and industry.

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.

This open access book, edited and authored by a team of world-leading researchers, provides a broad overview of advanced photonic methods for nanoscale visualization, as well as describing a range of fascinating in-depth studies. Introductory chapters cover the most relevant physics and basic methods that young researchers need to master in order to work effectively in the field of nanoscale photonic imaging, from physical first principles, to instrumentation, to mathematical foundations of imaging and data analysis. Subsequent chapters demonstrate how these cutting edge methods are applied to a variety of systems, including complex fluids and biomolecular systems, for visualizing their structure and dynamics, in space and on timescales extending over many orders of magnitude down to the femtosecond range. Progress in nanoscale photonic imaging in Göttingen has been the sum total of more than a decade of work by a wide range of scientists and mathematicians across disciplines, working together in a vibrant collaboration of a kind rarely matched. This volume presents the highlights of their research achievements and serves as a record of the unique and remarkable constellation of contributors, as well as looking ahead at the future prospects in this field. It will serve not only as a useful reference for experienced researchers but also as a valuable point of entry for newcomers.

This book compiles the accomplishments of the recent research project on photochemistry “Photosynergetics”, supported by the Ministry of Education, Culture, Sports, Science and Technology of Japan, aiming to develop and elucidate new methods and molecules leading to advanced utilization of photo-energies. Topics include photochemical responses induced by multiple excitation, multiphoton absorption, strong modulation of electronic states, developments of new photofunctional molecules, mesoscopic actuations induced by photoexcitation, and novel photoresponses in molecules and molecular assemblies. The authors stress that these approaches based on the synergetic interaction among many photons and many molecules enable the expansion of the accessibility to specific electronic states. As well, they explain how the development of reaction sequences and molecules/molecular assemblies ensure “additivity” and “integration” without loss of the photon energy, leading to new photoresponsive assemblies in meso- and macroscopic scales.

This book deals with a central topic at the interface of chemistry and physics--the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems. The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.

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 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 a personal account of some aspects of the emergence of modern science, mostly from the viewpoint of those branches of physics which provided the much needed paradigm shift of'more is different'that heralded the advent of complexity science as an antidote to the purely reductionist approach in fundamental physics. It is also about the humans that have helped to shape these developments, including personal reminiscences and the realization that the so-called exact sciences are inevitably also a social endeavour with all its facets. Served by the razor-sharp wit of the author, this erudite ramble is meant to be neither comprehensive nor systematic, but its generous insights will give the inquisitive academically trained mind a better understanding of what science, and physics in particular, could or should be about.

In this unique illustrated book, PhD students, postdoctoral researchers, senior visiting scholars, and staff describe their personal experiences in working with the late Prof. Ahmed H. Zewail at Caltech. Their reminiscences provide snapshots of their rich interactions, reflecting the great scientific achievements, as well as the human and humorous sides of Ahmed H. Zewail.The contributors tell us their stories covering a period of forty years, beginning from the time of Zewail's arrival at Caltech in 1976. Some of them cover the time when Zewail was starting his pioneering work on femtochemistry at the end of 80's, while others relate events long after he was awarded the Nobel Prize in Chemistry (1999) and had embarked on a new career in ultrafast electron imaging. The aims and scope of this book is to provide both scientists and non-scientists descriptions of the experiences of scientists in the early or mature stages of their careers when interacting with one of the greatest scientists of the 20th century, from developing the field of femtochemistry to pioneering ultrafast electron diffraction and imaging technology. The personal dimension of Zewail's leadership is reflected in all the contributions, and highlighted by special tributes from two of his children.The scientific and anecdotal stories recounted in the book give a rare view of experiences in shaping science. The reader will get firsthand accounts of how a Nobel Prize winner interacted daily with his co-workers to develop the laser-based science and technology for which he was internationally recognized. The recounted experiences may serve as a basis for scientists developing their own research, tutoring students, and supervising postdoctoral researchers.

In the adsorption phenomenon the substances from the external environment the gas or liquid are absorbed by a solid surface (adsorbent). Adsorption is used to separate gaseous and liquid mixtures, for drying and purification of gases and liquids. This reference broadly explores the calculation of the equilibrium and dynamic characteristics of adsorption in porous bodies at the molecular level. Two new theories of statistical physics are presented, both developed by the author for the consistent description of the equilibrium distribution of molecules and dynamics of flows in complex porous materials to be able to solve a wide range of practical tasks in the development of new technologies.

Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Seven Volume Set summarizes current, fundamental knowledge of interfacial chemistry, bringing readers the latest developments in the field. As the chemical and physical properties and processes at solid and liquid interfaces are the scientific basis of so many technologies which enhance our lives and create new opportunities, its important to highlight how these technologies enable the design and optimization of functional materials for heterogeneous and electro-catalysts in food production, pollution control, energy conversion and storage, medical applications requiring biocompatibility, drug delivery, and more. This book provides an interdisciplinary view that lies at the intersection of these fields. - Presents fundamental knowledge of interfacial chemistry, surface science and electrochemistry and provides cutting-edge research from academics and practitioners across various fields and global regions

This book discusses fragmentation mechanisms of molecules under mass spectrometry conditions and the resulting peaks observed in ESI-MS/MS experiments. The underlying principles are used to understand everything from small molecules to biological poly-peptides collision induced dissociation. In a theoretical approach, gas phase reactivity of molecular ions is coupled with chemical dynamics simulations.

The rapid development of efficient computational tools has allowed researchers to tackle biological problems and to predict, analyse and monitor, at an atomic level, molecular recognition processes. This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research.Chapters from internationally renowned leaders in the field introduce concepts and discuss the impact of technological advances in computer hardware and software in explaining and predicting phenomena involving biomolecules, from small molecules to macromolecular systems. Important topics from the understanding of biomolecules to the modification of their functions are addressed, as well as examples of the application of tools in drug discovery, glycobiology, protein design and molecular recognition. Not only are the cutting-the-edge methods addressed, but also their limitations and possible future development.For anyone wishing to learn how computational chemistry and molecular modelling can provide information not easily accessible through other experimental methods, this book will be a valuable resource. It will be of interest to postgraduates and researchers in the biological and chemical sciences, medicinal and pharmaceutical chemistry, and theoretical chemistry.

Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical chemistry is becoming an essential partner in such experimental investigations; not only for the interpretation of the results, but also to suggest new experiments. This book provides an integrated approach. The three main facets of excited-state theoretical chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods, and non-adiabatic dynamics, have been brought together into one volume. Theoretical Chemistry for Electronic Excited States is aimed at both theorists and experimentalists, involved in theoretical chemistry, in electronic structure computations and in molecular dynamics. The book will provide both with the knowledge and understanding to discover ways to work together more closely through its unified approach.

This book presents experimental and theoretical spectroscopic studies performed over the last 25 years on the iodine molecule's excited states and their perturbations. It is going to be of interest to researchers who study intra- and intermolecular perturbations in diatomic molecules and more complex systems.The book offers a detailed treatment of the nonadiabatic perturbations of valence, ion-pair and Rydberg states induced by intramolecular as well as intermolecular interactions in collisions or in weakly-bound complexes. It also provides an overview of current instrumentation and techniques as well as theoretical approaches describing intra- and intermolecular perturbations. The authors are experts in the use of spectroscopy for the study of intrinsic and collision-induced perturbations in diatomic iodine. They introduced a new method of three-step optical population of the iodine ion-pair states. The iodine molecule has 23 valence states correlatingwith three dissociation limits, 20 so-called ion-pair states, nestled in four tiers and a multitude of Rydberg states. All the states have different angular momenta, parities and very dense rovibronic levels. Moreover, perturbations caused by atomic or molecular partners lead to effective nonadiabatic transitions. For these reasons the authors propose this molecule as a model system for spectroscopic studies of intra- and intermolecular perturbations in other diatomic molecules.

Chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience.

This thesis reports on the use of scanning tunnelling microscopy to elucidate the atomic-scale electronic structure of a charge density wave, revealing that it has a d-symmetry form factor, hitherto unobserved in nature. It then details the development of an entirely new class of scanned probe: the scanning Josephson tunnelling microscope. This scans the Josephson junction formed between a cuprate superconducting microscope tip and the surface of a cuprate sample, thereby imaging the superfluid density of the sample with nanometer resolution. This novel method is used to establish the existence of a spatially modulated superconducting condensate, something postulated theoretically over half a century ago but never previously observed.

Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. - Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere - Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events - Uses graphics and explicit examples to explain concepts - Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises

Advances in Quantum Chemistry: Lowdin Volume presents a series of articles exploring aspects of the application of quantum mechanics to atoms, molecules, and solids. - Celebrates Per-Olov Lowdin, who would have been 100 in 2016 - Contains papers by many who use his ideas in theoretical chemistry and physics today

This book presents recent advances, new ideas and novel techniques related to the field of nonlinear dynamics, including localized pattern formation, self-organization and chaos. Various natural systems ranging from nonlinear optics to mechanics, fluids and magnetic are considered. The aim of this book is to gather specialists from these various fields of research to promote cross-fertilization and transfer of knowledge between these active research areas. In particular, nonlinear optics and laser physics constitute an important part in this issue due to the potential applications for all-optical control of light, optical storage, and information processing. Other possible applications include the generation of ultra-short pulses using all-fiber cavities.