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Elsevier

Books in Physical and theoretical chemistry

Our portfolio covers quantum chemistry, molecular dynamics, spectroscopy, and thermodynamics. Featuring state-of-the-art theoretical models and experimental techniques, these resources support researchers and students in understanding molecular behavior and predicting chemical phenomena. Emphasizing computational advances and interdisciplinary insights, the titles address fundamental questions and innovative applications in energy, materials, and nanotechnology.

  • Photochemistry and Photophysics of Coordination Compounds

    Fundamentals and Applications
    • 1st Edition
    • Rakshit Ameta + 4 more
    • English
    Photochemistry and Photophysics of Coordination Compounds: Fundamentals and Applications provides a systematic overview of the photochemical and photophysical properties of coordination compounds with different metal cores. Beginning with a clear introduction to the fundamentals of both photochemistry and coordination chemistry, the book goes on to outline the photochemical and photophysical properties of a large range of coordination compounds, clustering metal cores together in chapters according to their period table group, ranging across Transition metals, Lanthanides and Actinides. In addition to outlining their properties, each chapter discusses the synthesis, current applications and future potential of coordination compounds in each group.Drawing on the experience of a global team of experts, this book is an authoritative guide for all those interested in understanding and harnessing the photochemical properties and potential applications of coordination complexes for their own work.

  • Chemical Thermodynamics and Statistical Aspects

    Questions to Ask in Fundamentals and Principles
    • 1st Edition
    • Joseph J. Stephanos + 1 more
    • English
    Chemical Thermodynamics and Statistical Aspects: Questions to Ask in Fundamentals and Principles covers a full range of topics in macroscopic and statistical thermodynamics. Every step in the book is compiled with sharp and precise attention to detail. Derivations cover fundamental relationships and reinforce and extend the knowledge gained form an earlier exposure to thermodynamics. The book is filled with all kinds of physics processes, a variety of quantum mechanics, and calculus problems involving timely mathematical functions. Special emphases is given to fundamental concepts and their chemical interpretations, which are essential to understanding molecular formation and reaction mechanism. This book will be a useful reference source for undergraduates and postgraduates taking courses in chemistry, students in chemical engineering, and those in the materials sciences. It will also be of value to research workers who would like an introduction to the essential principles of physical chemistry.

  • Handbook on the Physics and Chemistry of Rare Earths

    • 1st Edition
    • Volume 63
    • Jean-Claude G. Bunzli + 1 more
    • English
    Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 63, the latest release in this continuous series that covers all aspects of rare earth science, including chemistry, life sciences, materials science and physics, presents interesting chapters on a variety of topics, with this release including sections on Rare earth permanent magnets, Biological functions of the trivalent rare earths and actinides, Recent Advances in f-Block Metal-Metal Bonds: Structure, Reactivity and Applications, Exotic rare earth-based materials for emerging spintronic technology, and more.

  • Polish Quantum Chemistry from KoÅ‚os to Now

    • 1st Edition
    • Volume 87
    • Monika Musial + 1 more
    • English
    Polish Quantum Chemistry from Kołos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynam... treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more.

  • Dynamic Processes in Solids

    • 1st Edition
    • James E. House
    • English
    The results obtained from kinetic studies on reactions in solids often depend on numerous factors. Therefore, it is important for researchers to understand how both chemical factors related to composition and procedural choices may influence outcomes. Dynamic Processes in Solids provides an authoritative overview of reactions in solids and helps readers interpret the results obtained from kinetic studies. In chapters written by active researchers, the reader will learn about choosing appropriate experimental techniques and their limitations for studying various types of reactions. Beginning with an introduction to numerous aspects of rate processes in solids and experimental techniques, information is provided on rate laws, factors affecting rates, diffusion, and sintering. Subsequent chapters deal with electrical conductivity in dispersed phase polymers, thermochemical reactions for producing solid materials, reactions in coordination compounds, dynamic observations on plastic deformation, light driven phenomena in quantum materials, decomposition of perovskite photovoltaic compounds, and reaction of oxygen radicals with surfaces. This book is a practical introduction to the field for chemists and researchers whose work is directly related to dynamic changes in solids, and additionally for those in related fields whose work would be enhanced by an understanding of these types of rate processes.

  • Chemical Reactivity

    Volume 1: Theories and Principles
    • 1st Edition
    • SavaÅŸ Kaya + 3 more
    • English
    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.

  • Chemical Reactivity

    Volume 2: Approaches and Applications
    • 1st Edition
    • SavaÅŸ Kaya + 3 more
    • English
    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. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity.Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed.Consolidat... the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work.

  • In-Silico Approaches to Macromolecular Chemistry

    • 1st Edition
    • Minu Elizabeth Thomas + 3 more
    • English
    Computational approaches offer researchers unique insights into the structure, characteristics, and properties of macromolecules. However, with applications across a broad range of areas, various methods have been developed for exploring macromolecules in in silico; therefore, it can be difficult for researchers to select the most appropriate method for their specific needs. Covering both biopolymers and synthetic polymers, In-Silico Approaches to Macromolecular Chemistry familiarizes readers with the theoretical tools and software appropriate for such studies. In addition to providing essential background knowledge on both computational tools and macromolecules, the book presents in-depth studies of in silico macromolecule chemistry, discusses and compares these with experimental studies, and highlights the future potential for such approaches. Written by specialists in their respective fields, this book helps students, researchers, and industry professionals gain a clear overview of the field, and furnishes them with the knowledge needed to understand and select the most appropriate tools for conducting and analyzing computational studies.

  • Combustion Chemistry and the Carbon Neutral Future

    What will the Next 25 Years of Research Require?
    • 1st Edition
    • Kenneth Brezinsky
    • English
    As the demands for cleaner, more efficient, reduced and zero carbon emitting transportation increase, the traditional focus of Combustion Chemistry research is stretching and adapting to help provide solutions to these contemporary issues. Combustion Chemistry and the Carbon Neutral Future: What will the Next 25 Years of Research Require? presents a guide to current research in the field and an exploration of possible future steps as we move towards cleaner, greener and reduced carbon combustion chemistry. Beginning with a discussion of engine emissions and soot, the book goes on to discuss a range of alternative fuels, including hydrogen, ammonia, small alcohols and other bio-oxygenates, natural gas, syngas and synthesized hydrocarbon fuels. Methods for predicting and improving efficiency and sustainability, such as low temperature and catalytic combustion, chemical looping, supercritical fluid combustion, and diagnostic monitoring even at high pressure, are then explored. Some novel aspects of biomass derived aviation fuels and combustion synthesis are also covered. Combining the knowledge and experience of an interdisciplinary team of experts in the field, Combustion Chemistry and the Carbon Neutral Future: What will the Next 25 Years of Research Require? is an insightful guide to current and future focus areas for combustion chemistry researchers in line with the transition to greener, cleaner technologies.

  • Metal Nanocluster Chemistry

    Ligand-Protected Metal Nanoclusters With Atomic Precision
    • 1st Edition
    • Manzhou Zhu
    • English
    Atomically precise metal nanoclusters occupy the gap between discrete atoms and plasmonic nanomaterials, and they offer intriguing physical-chemical properties that can be rationalized in terms of their quantum size effects and discrete electronic states. The atomically precise nature of their structures lends them well to structure-property relationship elucidation, making them particularly useful for informing the rational design of nanoclusters with enhanced performance. Metal Nanocluster Chemistry: Ligand-Protected Metal Nanoclusters With Atomic Precision provides a concise introduction to the study of these useful nanoclusters. Beginning with an introduction to the fundamental concepts of, and prospects for, metal nanoclusters, the book goes on to highlight synthetic methods for controllable preparation. The subsequent chapters then highlight characterization, mechanism of size growth and structure evolution, and physical-chemical properties. Later chapters examine theoretical approaches for calculating and evaluating structures and properties. They also highlight the assembly of nanocluster building blocks and their practical applications. Drawing on the knowledge of its expert author, Metal Nanocluster Chemistry is a useful introductory guide to these exciting structures.

  • Advances in Quantum Chemical Topology Beyond QTAIM

    • 1st Edition
    • Juan I. Rodriguez + 2 more
    • English
    Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties.

  • Advances in Quantum Chemistry

    • 1st Edition
    • Volume 86
    • English
    Advances in Quantum Chemistry, Volume 86 highlights new advances in the field, with this new volume presenting topics covering Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Multi-reference methods for the description of dynamic and nondynamic electron correlation effects in atoms and molecules, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different TD-CI approaches, and much more. Additional sections cover Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, Relativistic Infinite-order two-component methods for heavy elements, Second quantized approach to exchange energy revised – beyond the S^2 approximation, Calculating atomic states without the Born-Oppenheimer approximation, Convergence of the Correlated Optimized Effective Potential Method, and more.

  • Machine Learning and Pattern Recognition Methods in Chemistry from Multivariate and Data Driven Modeling

    • 1st Edition
    • Jahan B. Ghasemi
    • English
    Machine Learning and Pattern Recognition Methods in Chemistry from Multivariate and Data Driven Modeling outlines key knowledge in this area, combining critical introductory approaches with the latest advanced techniques. Beginning with an introduction of univariate and multivariate statistical analysis, the book then explores multivariate calibration and validation methods. Soft modeling in chemical data analysis, hyperspectral data analysis, and autoencoder applications in analytical chemistry are then discussed, providing useful examples of the techniques in chemistry applications. Drawing on the knowledge of a global team of researchers, this book will be a helpful guide for chemists interested in developing their skills in multivariate data and error analysis.

  • Atomically Precise Metal Nanoclusters

    • 1st Edition
    • Thalappil Pradeep
    • English
    Atomically Precise Metal Nanoclusters discusses the host of exciting properties that can be better harnessed with a solid understanding of their different structures and subsequent properties at the molecular level. The book delves into the foundational chemistry of numerous key atomically precise clusters and provides guidance on key approaches employed to examine them. Beginning with an introduction to the properties and fundamental nano-chemistry of atomically precise metal nanoclusters, the book then explores key approaches for their synthesis, examination and modification, including chromatography, mass spectrometry, single crystal diffraction, electron microscopy and computational approaches. A final section covers specific nanoclusters and cluster systems. User will find the important knowledge of an experienced team of contributors who provide a detailed guide to understanding, investigating and utilizing these useful structures that is ideal for anyone working in related fields.

  • Atomic Clusters with Unusual Structure, Bonding and Reactivity

    Theoretical Approaches, Computational Assessment and Applications
    • 1st Edition
    • Pratim Kumar Chattaraj + 2 more
    • English
    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications reviews the latest computational tools and approaches available for accurately assessing the properties of a cluster, while also highlighting how such clusters can be adapted and utilized for the development of novel materials and applications. Sections provide an introduction to the computational methods used to obtain global minima for clusters and effectively analyze bonds, outline experimental approaches to produce clusters, discuss specific applications, and explore cluster reactivity and usage across a number of fields.Drawing on the knowledge of its expert editors and contributors, this book provides a detailed guide to ascertaining the stability, bonding and properties of atomic clusters. Atomic clusters, which exhibit unusual properties, offer huge potential as building blocks for new materials and novel applications, but understanding their properties, stability and bonding is essential in order to accurately understand, characterize and manipulate them for further use. Searching for the most stable geometry of a given cluster is difficult and becomes even more so for clusters of medium and large sizes, where the number of possible isomers sharply increase, hence this book provides a unique and comprehensive approach to the topic and available techniques and applications.

  • Supramolecular Coordination Complexes

    Design, Synthesis, and Applications
    • 1st Edition
    • Sankarasekaran Shanmugaraju
    • English
    Supramolecular Coordination Complexes: Design, Synthesis, and Applications discusses the growth of the field and explores the advantages, opportunities and latest applications of supramolecular complexes. Beginning with an introduction to design principles, synthetic methods, and post-synthetic functionalization of supramolecular complexes, the book goes on to compile the different analytical and computational modeling methods used to understand the structure and functional properties of supramolecular structures. Applications of supramolecular complexes in biomedicine, sensing, catalysis and materials are then explored in detail. Drawing on the knowledge of a global team of experts, this book provides a wealth of interesting information for students and researchers working in the design, synthesis or application of such complexes.

  • Radioactivity

    History, Science, Vital Uses and Ominous Peril
    • 3rd Edition
    • Michael F. L'Annunziata
    • English
    Radioactivity: History, Science, Vital Uses and Ominous Peril, Third Edition provides an introduction to radioactivity, the building blocks of matter, the fundamental forces in nature, and the role of quarks and force carrier particles. This new edition adds material on the dichotomy between the peaceful applications of radioactivity and the threat to the continued existence of human life from the potential use of more powerful and sophisticated nuclear weapons. The book includes a current review of studies on the probability of nuclear war and treaties, nonproliferation and disarmament, along with historical insights into the achievements of over 100 pioneers and Nobel Laureates. Through multiple worked examples, the book answers many questions for the student, teacher and practitioner as to the origins, properties and practical applications of radioactivity in fields such as medicine, biological and environmental research, industry, safe nuclear power free of greenhouse gases and nuclear fusion. Ratings and Reviews of Previous Editions: CHOICE Magazine, July 2008: "This work provides an overview of the many interesting aspects of the science of radioactive decays, including in-depth chapters that offer reminiscences on the history and important personalities of the field...This book can be useful as supplemental reading or as a reference when developing course material for nuclear physics, nuclear engineering, or health physics lectures. Special attention　has been given to a chapter on the role radioactivity plays in everyday　life applications...Gener... the book is well produced and will be a valuable resource...Many lectures can be lightened up by including material from this work. Summing up: RECOMMENDED. Upper division undergraduates through professionals; technical program students." U. Greife, Colorado School of Mines, USA "I found the biographical accounts of the various stalwarts of Physics inspirational. Most of them, if not all, had to overcome economic hardships or p[ersonal tragedies or had to do their groundbreaking　work in the face of tyranny and war. The biographies also highlighted the high standards of moral convictions that the scientists had as they realized the grave implications of some of their work and the potential threats to humanity. This ought to inspire and motivate young men and women aspiring to be physicists. Even people who have been in the field for a while should find your book re-energizing. It certainly had that effect on me." -- Dr. Ramkumar Venkataraman, Canberra Industries, Inc., Meriden, CT, USA Winner of an Honorable Mention in the 2017 PROSE Awards in the category of Chemistry and Physics (https://proseawards... )

  • Advanced Spectroscopic Methods to Study Biomolecular Structure and Dynamics

    • 1st Edition
    • Prakash Saudagar + 1 more
    • English
    Advanced Spectroscopic Methods to Study Biomolecular Structure and Dynamics presents the latest emerging technologies in spectroscopy and advances in established spectroscopic methods. The book presents a guide to research methods in biomolecular spectroscopy, providing comprehensive coverage of developments in the spectroscopic techniques used to study protein structure and dynamics. Seventeen chapters from leading researchers cover key aspects of spectroscopic methods, with each chapter covering structure, folding, and dynamics. This title will help researchers keep up-to-date on the latest novel methods and advances in established methods.

  • Quantum Dots

    Fundamentals, Synthesis and Applications
    • 1st Edition
    • Rakshit Ameta + 2 more
    • English
    Quantum Dots: Fundamentals, Synthesis and Applications compiles key information, along with practical guidance on quantum dot synthesis and applications. Beginning with an introduction, Part One highlights such foundational knowledge as growth mechanisms, shape and composition, electrochemical properties, and production scale-up for quantum dots. Part Two goes on to provide practical guides to key chemical, physical and biological methods for the synthesis of quantum dots, with Part Three reviewing the application of quantum dots and a range of important use cases, including photocatalysis, energy cells and medical imaging. Drawing on the knowledge of its expert authors, this comprehensive book provides practical guidance for all those who already study, develop or use quantum dots in their work.

  • Surface Science of Adsorbents and Nanoadsorbents

    Properties and Applications in Environmental Remediation
    • 1st Edition
    • Volume 34
    • Tawfik Abdo Saleh
    • English
    Surface Science of Adsorbents and Nanoadsorbents, Volume 34: Properties and Applications in Environmental Remediation presents a unique collection of timely information on the surface science of adsorbents and nanoadsorbents. The book offers a perfect source to document developments and innovations, ranging from materials development and characterization of properties, to applications that encompass the enhancement of sorption, degradation processes, and their usage for the removal of different pollutants, including heavy metals, dyes and pesticides, etc. It is written for post-graduate students, scientists in academia and industry, chemical engineers, and water-quality monitoring agencies working in water treatment, efficient materials, nanomaterials development and quality control.

  • Quantum Chemistry in the Age of Machine Learning

    • 1st Edition
    • Pavlo O. Dral
    • English
    Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field.

  • Density Matrix Renormalization Group (DMRG)-based Approaches in Computational Chemistry

    • 1st Edition
    • Haibo Ma + 2 more
    • English
    Density Matrix Renormalization Group (DMRG)-based Approaches in Computational Chemistry outlines important theories and algorithms of DMRG-based approaches and explores their use in computational chemistry. Beginning with an introduction to DMRG and DMRG-based approaches, the book goes on to discuss the key theories and applications of DMRG, from DMRG for semi-empirical and ab-initio quantum chemistry, to DMRG in embedded environments, frequency spaces and quantum dynamics. Drawing on the experience of its expert authors, sections detail recent ideas and key developments, providing an up-to-date view of current developments in the field for students and researchers in quantum chemistry.

  • Rare-Earth-Activated Phosphors

    Chemistry and Applications
    • 1st Edition
    • Vikas Dubey + 3 more
    • English
    Rare-Earth-Activated Phosphors: Chemistry and Applications outlines important fundamentals and properties and explores successful application that address key problems across the sciences. Sections introduce phosphors and luminescence, explore their properties, characteristics, synthesis and degradation and highlight key applications across telecommunications, lighting, electroluminescent devices, (bio-)analytical sensors, bio-imaging set-ups, drug delivery and sustainable energy devices. Drawing on the knowledge of an expert team of contributors, the book provides useful insight into successfully harnessing the properties of rare earth activated phosphors for a range of important applications.Rare-ea... nano-phosphors offer an interesting array of characteristics, including sharp emission bands, exceptional optical damage thresholds, low toxicity, high selectivity and stability, and long luminescence lifetimes. Understanding these properties can help researchers effectively manipulate them for a range of important applications.

  • Organochalcogen Compounds

    Synthesis, Catalysis and New Protocols with Greener Perspectives
    • 1st Edition
    • Eder João Lenardão + 3 more
    • English
    Organochalcogen compounds reviews the state of the art in new green protocols involving organochalcogen compounds (Se, S, and Te), including the use of nonconventional reaction media, alternative solvents, and solvent-free protocols to prepare these important compounds. Bringing together several leading researchers in organochalcogen chemistry, it provides an authoritative overview of the current state of the field and compiles recent advances in methodologies for the application of green chemistry principles in compound development. These include the use of organochalcogen compounds as intermediates, catalysts, or target products across a range of applications. The recent developments outlined in in the book reflect the efforts of the researchers in this area to move toward a more sustainable chemistry, giving the book the dual benefit of highlighting the latest developments in the field while also showing how the principles of green chemistry can effectively be included in active research projects. Thus it is a valuable reference for chemists, particularly those working in organic, green, and synthetic chemistry across both academia and industry.

  • Chemistry at the Frontier with Physics and Computer Science

    Theory and Computation
    • 1st Edition
    • Sergio Rampino
    • English
    Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical examples on how to solve a chemical problem from a theoretical and computational perspective, going from theory to models, methods and implementation. Sections cover both sides of the Born-Oppenheimer approximation (nuclear dynamics and electronic structure), chemical reactions, chemical bonding, and cover theory to practice on three related physical problems (wavepacket dynamics, Hartree-Fock equations and electron-cloud redistribution). Drawing on the interdisciplinary knowledge of its expert author, this book provides a contemporary guide to theoretical and computational chemistry for all those working in chemical physics, physical chemistry and related fields.

  • Molecular Modeling of the Sensitivities of Energetic Materials

    • 1st Edition
    • Volume 22
    • Didier Mathieu
    • English
    Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules.

  • Fundamental Chemistry with Matlab

    • 1st Edition
    • Daniele Mazza + 1 more
    • English
    Fundamental Chemistry with MATLAB highlights how MATLAB can be used to explore the fundamentals and applications of key topics in chemistry. After an introduction to MATLAB, the book provides examples of its application in both fundamental and developing areas of chemistry, from atomic orbitals, chemical kinetics and gaseous reactions, to clean coal combustion and ocean equilibria, amongst others. Complimentary scripts and datasets are provided to support experimentation and learning, with scripts outlined. Drawing on the experience of expert authors, this book is a practical guide for anyone in chemistry who is interested harnessing scripts, models and algorithms of the MATLAB.

  • Annual Reports on NMR Spectroscopy

    • 1st Edition
    • Volume 105
    • Graham A. Webb
    • English
    Annual Reports on NMR Spectroscopy, Volume 105, the latest release in a series that has established itself as a premier resource for both specialists and non-specialists interested in new techniques and applications pertaining to NMR spectroscopy includes a variety of updated chapters covering Recent advances in dynamic nuclear polarization-enhance... NMR spectroscopy for organic polymers and Functional and structural characterization of membrane-binding proteins using NMR.

  • Advances in Quantum Chemistry

    • 1st Edition
    • Volume 84
    • Erkki J. Brändas
    • English
    Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field, one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. The book features detailed reviews written by leading international researchers. In this volume, the readers are presented with an exciting combination of themes.

  • The Crystalline States of Organic Compounds

    • 1st Edition
    • Volume 20
    • Angelo Gavezzotti
    • English
    The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth. Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry.

  • Green Chemistry and Computational Chemistry

    Shared Lessons in Sustainability
    • 1st Edition
    • Liliana Mammino
    • English
    Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for theoretical chemists to explore. Highlighting how work at the intersection of these fields has already produced beneficial results, Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability is a practical, informative guide to combining green and theoretical chemistry principles and approaches in the development of more sustainable practices.Beginning with an introduction to both theoretical chemistry and green chemistry, the book goes on to explore current approaches being taken by theoretical chemists to address green and sustainable chemistry issues, before moving on to highlight ways in which green chemists are employing the knowledge and techniques of theoretical chemistry to help in developing greener processes. The future possibilities for theoretical chemistry in addressing sustainability issues are discussed, before a selection of case studies provides good insight into how these interactions and approaches have been successfully used in practice.

  • Properties and Functionalization of Graphene

    A Computational Chemistry Approach
    • 1st Edition
    • Volume 21
    • Dinadayalane Tandabany + 1 more
    • English
    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.

  • Handbook on the Physics and Chemistry of Rare Earths

    Including Actinides
    • 1st Edition
    • Volume 60
    • Jean-Claude G. Bunzli + 1 more
    • English
    Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 60 presents the latest release in this continuous series that covers all aspects of rare earth science, including chemistry, life sciences, materials science and physics.

  • Optics of Charged Particles

    • 2nd Edition
    • Hermann Wollnik
    • English
    Optics of Charged Particles, 2nd edition, describes how charged particles move in the fields of magnetic and electrostatic dipoles, quadrupoles, higher order multipoles, and field-free regions. Since the first edition, published over 30 years ago, new technologies have emerged and have been used for new ion optical instruments like, for instance, time-of-flight mass analyzers, which are described now. Fully updated and revised, this new edition provides ways to design mass separators, spectrographs, and spectrometers, which are the key tools in organic chemistry and for drug developments, in environmental trace analyses and for investigations in nuclear physics like the search for super heavy elements as well as molecules in space science. The book discusses individual particle trajectories as well as particle beams in space and in phase-space, and it provides guidelines for the design of particle optical instruments. For experienced researchers, working in the field, it highlights the latest developments in new ion optical instruments and provides guidelines and examples for the design of new instruments for the transport of beams of charged particles and the mass/charge or energy/charge analyses of ions. Furthermore, it provides background knowledge required to accurately understand and analyze results, when developing ion-optical instruments. By providing a comprehensive overview of the field of charged particle optics, this edition of the book supports all those working, directly or indirectly, with charged-particle research or the development of ion- and electron-analyzing instruments.

  • Computational and Data-Driven Chemistry Using Artificial Intelligence

    Fundamentals, Methods and Applications
    • 1st Edition
    • Takashiro Akitsu
    • English
    Computational and Data-Driven Chemistry Using Artificial Intelligence: Volume 1: Fundamentals, Methods and Applications highlights fundamental knowledge and current developments in the field, giving readers insight into how these tools can be harnessed to enhance their own work. Offering the ability to process large or complex data-sets, compare molecular characteristics and behaviors, and help researchers design or identify new structures, Artificial Intelligence (AI) holds huge potential to revolutionize the future of chemistry. Volume 1 explores the fundamental knowledge and current methods being used to apply AI across a whole host of chemistry applications. Drawing on the knowledge of its expert team of global contributors, the book offers fascinating insight into this rapidly developing field and serves as a great resource for all those interested in exploring the opportunities afforded by the intersection of chemistry and AI in their own work. Part 1 provides foundational information on AI in chemistry, with an introduction to the field and guidance on database usage and statistical analysis to help support newcomers to the field. Part 2 then goes on to discuss approaches currently used to address problems in broad areas such as computational and theoretical chemistry; materials, synthetic and medicinal chemistry; crystallography, analytical chemistry, and spectroscopy. Finally, potential future trends in the field are discussed.

  • New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes

    • 1st Edition
    • Volume 83
    • English
    Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes.

  • Hot Topics in Crystal Engineering

    • 1st Edition
    • Kari Rissanen
    • English
    Hot Topics in Crystal Engineering covers the design and synthesis of single crystalline solid-state materials, their properties and applications, focusing on the understanding and use of intermolecular interactions that constitute single crystalline materials. Many of the most modern materials, such as metal-organic frameworks (MOFs) capable of gas storage and separation, and selective entrapment of harmful substances, are the result of the rational use of crystal engineering. Topics covered in this work highlight breakthroughs in this rapidly developing field. This work offers a carefully chosen cross-section of the latest developments, some in their early infancy and some covered for the first time.

  • Thermal Analysis and Thermodynamic Properties of Solids

    • 2nd Edition
    • Jaroslav Sestak
    • English
    Thermal Analysis and Thermodynamic Properties of Solids, Second Edition covers foundational principles and recent updates in the field, presenting an authoritative overview of theoretical knowledge and practical applications across several fields. Since the first edition of this book was published, large developments have occurred in the theoretical understanding of—and subsequent ability to assess and apply—principles of thermal analysis. Drawing on the knowledge of its expert author, this second edition provides fascinating insight for both new and experienced students, researchers, and industry professionals whose work is influenced or impacted by thermo analysis principles and tools. Part 1 provides a detailed introduction and guide to theoretical aspects of thermal analysis and the related impact of thermodynamics. Key terminology and concepts, the fundamentals of thermophysical examinations, thermostatics, equilibrium background, thermotics, reaction kinetics and models, thermokinetics and the exploitation of fractals are all discussed. Part 2 then goes on to discuss practical applications of this theoretical information to topics such as crystallization kinetics and glass states, thermodynamics in superconductor models, and climate change.

  • Handbook on the Physics and Chemistry of Rare Earths

    Including Actinides
    • 1st Edition
    • Volume 59
    • Jean-Claude G. Bunzli + 1 more
    • English
    Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 59, presents the latest release in this continuous series that covers all aspects of rare earth science, including chemistry, life sciences, materials science and physics.

  • Eco-friendly Functional Polymers

    An Approach from Application-Targeted Green Chemistry
    • 1st Edition
    • Manuel Palencia + 5 more
    • English
    There is a growing demand for strategies to address the impact of polymers and plastics in ecosystems. The principles of green chemistry offer a good source of such strategies. Ecofriendly Functional Polymers: An Approach from Application-Targeted Green Chemistry provides a holistic overview of polymer chemistry, development, and applications in the context of these sustainability-drive... principles. It encourages researchers to consider the principles of green chemistry, environmental impacts, and end-user needs as integral aspects for consideration at the earliest stages of any design process, and draws together key aspects of polymer chemistry, organic synthesis, experimental design, and applications in a single volume. Beginning with an authoritative guide to fundamental polymer chemistry and its impact in the current environmental context, the book then discusses a range of key theoretical and experimental aspects of designing eco-friendly functional polymers. Applications of ecofriendly functional polymers across an entire range of fields are discussed, and a selection of case studies highlights the implementation of theoretical and experimental information to address a broad selection of issues.

  • Technology-Enabled Blended Learning Experiences for Chemistry Education and Outreach

    • 1st Edition
    • Fun Man Fung + 1 more
    • English
    Technology-Enabled Blended Learning Experiences for Chemistry Education and Outreach discusses new technologies and their potential for the advancement of chemistry education, particularly in topics that are difficult to demonstrate in traditional 2d media. The book covers the theoretical background of technologies currently in use (such as virtual and augmented reality), introducing readers to the current landscape and providing a solid foundation on how technology can be usefully integrated in both learning and teaching chemistry content. Other sections cover the implementation of technology, how to design a curriculum, and how new tactics can be applied to both outreach and evaluation efforts. Case studies supplement the information presented, providing the reader with practicable examples and applications of covered theories and technologies. Drawing on the broad experiences and unique insights of a global team of authors from a whole host of different backgrounds, the book aims to stimulate readers’ creativity and inspire them to find their own novel applications of the techniques highlighted in this volume.

  • Green Sustainable Process for Chemical and Environmental Engineering and Science

    Microbially-Derived Biosurfactants for Improving Sustainability in Industry
    • 1st Edition
    • Inamuddin + 2 more
    • English
    Green Sustainable Process for Chemical and Environmental Engineering and Science: Microbially-Derived Biosurfactants for Improving Sustainability in Industry explores the role biosurfactants may play in providing more sustainable, environmentally benign, and economically efficient solutions for mitigating challenges experienced in the industrial sector. Sections cover an introduction to their production and review their application across a broad range of industry applications, from polymer and biofuel production to lubrification and corrosion protection. Drawing on the knowledge of its expert team of global contributors, the book provides useful insights for all those currently or potentially interested in developing or applying biosurfactants in their own work. As awareness and efforts to develop greener products and processes continue to grow in the chemistry community, biosurfactants are garnering much attention for the potential roles they can play, both in reducing the use and production of more toxic products and as tools for addressing existing problems.

  • Chemical Kinetics

    From Molecular Structure to Chemical Reactivity
    • 2nd Edition
    • Luis Arnaut
    • English
    Chemical Kinetics: From Molecular Structure to Chemical Reactivity, Second Edition, explains how molecular structures change with time. It offers a comprehensive and coherent coverage of the rates of chemical transformations. The book is written for both undergraduate chemistry students, and for the specialist. The newcomer will find the fundamental concepts, the simple experiments, and the underlying theories. For the seasoned specialist, it presents sophisticated experimental and theoretical methods, offering a panorama of time-dependent molecular phenomena connected by a new rationale. The gap between the two is bridged by a logical path that leads the reader from a phenomenological approach of molecular changes, to the formalism of chemical reaction rates, and then to state-of-the-art calculations of rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. In the process, the reader is presented with the details of collision and transition state theories. The coverage includes unimolecular reactions in the gas phase, reactions in solution and reactions on surfaces.

  • The Thermodynamics of Phase and Reaction Equilibria

    • 2nd Edition
    • Ismail Tosun
    • English
    The Thermodynamics of Phase and Reaction Equilibria, Second Edition, provides a sound foundation for understanding abstract concepts of phase and reaction equilibria (e.g., partial molar Gibbs energy, fugacity, and activity), and shows how to apply these concepts to solve practical problems using numerous clear examples. Available computational software has made it possible for students to tackle realistic and challenging problems from industry. The second edition incorporates phase equilibrium problems dealing with nonideal mixtures containing more than two components and chemical reaction equilibrium problems involving multiple reactions. Computations are carried out with the help of Mathcad®.

  • Aromaticity

    Modern Computational Methods and Applications
    • 1st Edition
    • Israel Fernandez
    • English
    Evaluating the aromaticity of a molecular system and the influence of this concept on its properties is a crucial step in the development of novel aromatic systems. Modern computational methods can provide researchers with a high level of insight into such aromaticity, but identifying the most appropriate method for assessing a specific system can prove difficult. Aromaticity: Modern Computational Methods and Applications reviews the latest state-of-the-art computational methods in this field and discusses their applicability for evaluating the aromaticity of a system. In addition to covering aromaticity for typical organic molecules, this volume also explores systems possessing transition metals in their structures, macrocycles and even transition structures. The influence of the aromaticity on the properties of these species (including the structure, magnetic properties and reactivity) is highlighted, along with potential applications in fields including materials science and medicinal chemistry. Finally, the controversial and fuzzy nature of aromaticity as a concept is discussed, providing the basis for an updated and more comprehensive definition of this concept. Drawing on the knowledge of an international team of experts, Aromaticity: Modern Computational Methods and Applications is a unique guide for anyone researching, studying or applying principles of aromaticity in their work, from computational and organic chemists to pharmaceutical and materials scientists.

  • Microwaves in Chemistry Applications

    Fundamentals, Methods and Future Trends
    • 1st Edition
    • Aparna Das + 1 more
    • English
    Microwaves in Chemistry Applications: Fundamentals, Methods and Future Trends offers a number of benefits over conventional heating technologies, including acceleration of reaction rates, milder reaction conditions, higher chemical yields, lower energy usage and different reaction selectivity, all of which can improve the sustainability of processes. The book provides valuable insights into the underlying chemistry at play in microwave-assisted processes, introducing fundamental concepts, discussing the modeling of reactions in such processes, and also highlighting a range of key methods and applications of microwaves in chemistry for improved sustainability. Beginning with an introduction to microwave chemistry, Part One discusses foundational principles, equipment and approaches for modeling reactions and assessing the outputs of those models. Methods in microwave chemistry are then the focus of Part Two, with microwave-assisted synthesis, catalysis, reduction and reactions all explored in detail. Part Three reflects on the practical usage of these methods to address specific issues, covering a number of interesting applications.

  • Handbook of Greener Synthesis of Nanomaterials and Compounds

    Volume 2: Synthesis at the Macroscale and Nanoscale
    • 1st Edition
    • Boris Kharisov + 1 more
    • English
    Modern techniques to produce nanoparticles, nanomaterials, and nanocomposites are based on approaches that frequently involve high costs, inefficiencies, and negative environmental impacts. As such, there has been a real drive to develop and apply approaches that are more efficient and benign. The Handbook of Greener Synthesis of Nanomaterials and Compounds provides a comprehensive review of developments in this field, combining foundational green and nano-chemistry with the key information researchers need to assess, select and apply the most appropriate green synthesis approaches to their own work. Volume 2: Synthesis at the Macroscale and Nanoscale explores synthesis at different scales. Beginning with a selection of chapters discussing a range of macroscale topics, the book goes on to explore such important areas as metal nanoparticle synthesis, biogenic synthesis, and synthesis of enzymes. Further chapters explore the role of Metal Organic Frameworks in greener synthesis, synthesis from renewable sources, and impacts of nanomaterials synthesized by greener methods.

  • Handbook of Greener Synthesis of Nanomaterials and Compounds

    Volume 1: Fundamental Principles and Methods
    • 1st Edition
    • Boris Kharisov + 1 more
    • English
    Modern techniques to produce nanoparticles, nanomaterials, and nanocomposites are based on approaches that frequently involve high costs, inefficiencies, and negative environmental impacts. As such, there has been a real drive to develop and apply approaches that are more efficient and benign. The Handbook of Greener Synthesis of Nanomaterials and Compounds provides a comprehensive review of developments in this field, combining foundational green and nano-chemistry with the key information researchers need to assess, select and apply the most appropriate green synthesis approaches to their own work.Volume 1: Fundamental Principles and Methods provides a clear introduction to the fundamentals of green synthesis that places synthesis in the context of green chemistry. Beginning with a discussion of key greener physical and chemical methods for synthesis, including ultrasound, microwave and mechanochemistry methods, the book goes on to explore biological methods, including biosynthesis, green nanoformation, and virus-assisted methods.

  • Adsorption: Fundamental Processes and Applications

    • 1st Edition
    • Volume 33
    • Mehrorang Ghaedi
    • English
    Adsorption: Fundamental Processes and Applications, Volume 33 in the Interface Science and Technology Series, discusses the great technological importance of adsorption and describes how adsorbents are used on a large scale as desiccants, catalysts, catalyst supports, in the separation of gases, the purification of liquids, pollution control, and in respiratory protection. Finally, it explores how adsorption phenomena play a vital role in many solid-state reactions and biological mechanisms, as well as stressing the importance of the widespread use of adsorption techniques in the characterization of surface properties and the texture of fine powders.

  • Handbook of Modern Coating Technologies

    Advanced Characterization Methods
    • 1st Edition
    • Mahmood Aliofkhazraei + 4 more
    • English
    Handbook of Modern Coating Technologies: Advanced Characterization Methods reviews advanced characterization methods of modern coating technologies. The topics in this volume consist of scanning vibrating electrode technique, spectroscopic ellipsometry, advances in X-ray diffraction, neutron reflectivity, micro- and nanoprobes, fluorescence technique, stress measurement methods in thin films, micropotentiometry, and localized corrosion studies.

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