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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.

  • 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 Kołos 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
    • Savaş 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
    • Savaş 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.

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