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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.

  • Molecular Simulation of Fluids

    Theory, Algorithms, Object-Orientation, and Parallel Computing
    • 2nd Edition
    • September 16, 2023
    • Richard J. Sadus
    • English
    Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids.

  • Nanochemistry

    Chemistry of Nanoparticle Formation and Interactions
    • 1st Edition
    • August 4, 2023
    • Anna Klinkova + 1 more
    • English
    Nanochemistry: Chemistry of Nanoparticle Formation and Interactions provides an overview of the chemistry aspects of nanoparticle science, including nanoparticle synthesis, chemical properties, stability, applications and self-assembly behavior. The critical concepts discussed in this book represent the necessary toolbox for enabling the rational design of nanoparticle-based materials for target applications. After an introduction to standard analytical techniques used for nanoparticle characterization, four separate chapters cover inorganic, organic, polymer nanoparticles, and carbon nanostructures to highlight the synthetic protocols, structural intricacies, and chemical properties specific to each of these material classes. Finally, physicochemical phenomena governing self-assembly behavior of nanoparticles are also discussed in detail separately. This book is intended for senior undergraduate, graduate and postgraduate students and research scientists in nanoscience and nanotechnology, material science, chemistry, physics, biomedical sciences and relevant engineering fields that want to develop a deeper understanding of the governing chemical principles on the nanoscale.

  • Ionic Liquids and Their Application in Green Chemistry

    • 1st Edition
    • July 20, 2023
    • Jamal Akhter Siddique + 2 more
    • English
    Ionic liquids and Their Application in Green Chemistry covers the synthesis and characterization of a broad range of ionic liquids (ILs) and their polymers, along with their application in multiple areas for nanomaterials and environmental sustainability. The book provides reference material for future research in IL-based technologies for environmental and energy applications. It covers not only the conventional IL applications. but also advanced IL polymer-based materials and their application in energy storage and energy generator applications. Finally, the book discusses the major fields of application of IL-based materials in synthesis of nanomaterials and the role in graphene synthesis and its composites. Written by eminent scholars and leading experts from around the world, this book brings the literature up to date on the most recent progress in the field of IL based materials and their applications for the environmental sustainability.

  • Understanding Molecular Simulation

    From Algorithms to Applications
    • 3rd Edition
    • July 13, 2023
    • Daan Frenkel + 1 more
    • English
    Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanic... perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition’s publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed.

  • Photochemistry and Photophysics of Coordination Compounds

    Fundamentals and Applications
    • 1st Edition
    • June 24, 2023
    • 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
    • June 22, 2023
    • 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
    • June 10, 2023
    • 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
    • June 5, 2023
    • 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
    • May 26, 2023
    • 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
    • May 15, 2023
    • 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.

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