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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.

  • Women’s Contribution to F-element Science Part 2

    • 1st Edition
    • Volume 66
    • November 27, 2024
    • English
    Women’s Contribution to F-element Science, Part Two, Volume 66 highlights women researchers, recognizing and showcasing their unique contributions to the field. Topics include nanophosphors for near Infrared imaging and energy conversion, luminescent and upconversion nanomaterials, molecular luminescence, radiopharmaceuticals... and more. Chapters in this new release include Luminescent solar concentrators: current and future applications in smart cities, Lanthanide-Based Responsive MRI Probes, Helicate coordination complexes of rare earths and their luminescent properties, Environmental and molecular facets of uranyl(V) and uranium(V) chemistry, Versatile core/shell luminescent nanoparticles for biophotonic studies, 4f-Metal ions in single molecule magnet systems.

  • Electrochemical Potassium Storage

    Principles, Materials, and Technological Development
    • 1st Edition
    • September 19, 2024
    • Yang XU
    • English
    Electrochemical potassium storage explores the principles, materials, and technological developments of a variety of battery technologies based on electrochemical potassium storage. It covers the principles of potassium-ion batteries (organic and aqueous electrolytes), potassium metal batteries, potassium-sulfur (selenium) batteries, and potassium-oxygen batteries, as well as the development of the electrode materials of these batteries and the understanding of electrochemical cell operations.Batteries using potassium ions as the charge carrier to store energy operate via different electrochemical processes and have different features of materials electrochemistry compared to lithium-based batteries. Thus, battery technologies based on electrochemical potassium storage exhibit different performance strengths, potentially having diverse market applications. This is particularly important for the search for environmentally and economically sustainable alternatives to conventional lithium-ion batteries in a wide range of applications.This book presents the state-of-the-art development of potassium-based batteries and in-depth discussion on their structure-to-perform... relationships.

  • Novel Treatments of Strong Correlations

    • 1st Edition
    • Volume 90
    • September 3, 2024
    • English
    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.

  • Women’s Contribution to F-element Science

    • 1st Edition
    • Volume 65
    • June 19, 2024
    • English
    Women’s Contribution to F-element Science, Volume 65 in the Handbook on the Physics and Chemistry of Rare Earths series, highlights new advances in the field, with this new volume presenting interesting chapters on topics such as Rare-Earth Upconversion Luminescence and Its Applications: From Molecular, to Nano and Micro Scales, Control of 4f complexes luminescence and magnetism with (organic) photoswitches, Lanthanide-Based Responsive MRI Probes, Luminescent solar concentrators: current and future applications in smart cities, Lanthanide Chalcogenide Precursors: from luminescence to nanoparticle synthesis, Helical coordination complexes of rare earths and their luminescent properties, and much more.Other chapters cover Environmental and molecular facets of uranyl(V) and uranium(V) chemistry, Uranium dendrites in molten salt electrorefining, Impact of synthesis routes on the optical performance of upconverting and NIR emitting lanthanide-doped nanoparticles, Lanthanide complexes for luminescence, therapy, and sensing, Versatile core/shell luminescent nanoparticles for biophotonic studies, and 4f-Metal ions in single molecule magnet systems.

  • Chemical Theory and Multiscale Simulation in Biomolecules

    From Principles to Case Studies
    • 1st Edition
    • March 28, 2024
    • Guohui Li
    • English
    Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies helps readers understand what simulation is, what information modeling of biomolecules can provide, and how to compare this information with experiments. Beginning with an introduction to computational theory for modeling, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part Two further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part Three then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications. This book is a practical guide for new learners, supporting them in learning and applying molecular modeling in practice, whilst also providing more experienced readers with the knowledge needed to gain a deep understanding of the theoretical background behind key methods.

  • Quantum Chemistry Methods for Oncological Drugs

    • 1st Edition
    • February 29, 2024
    • Eudenilson L. Albuquerque
    • English
    Quantum Chemistry Methods for Oncological Drugs provides a comprehensive reference text for student, researchers, and academic staff across disciplines working in the field of Nanobiotechnology, who need to grasp the unique inter-relationship of the physical, chemical, and biological properties of oncological drugs and their interactions. It provides a theoretical/computat... framework based on quantum chemistry and addresses key questions in which detailed analysis and precise predictions are always required. The sophisticated molecular recognition of various natural biological materials has been used in the formation of a complex network of structures potentially useful for a variety of pharmaceutical applications. They offer solutions to many of the obstacles that need to be overcome, with accuracy not feasible with the technologies usually available in materials science. Important common challenges presented in this book are aspects related to the biology of cancer using our immunological checking points, specialized proteins that act as brakes in the immune system, allowing it to recognize and attack more efficiently only the cancer cells, avoiding the destruction of healthy cells as in conventional chemotherapy and radiotherapy treatments. This book is devoted to this burgeoning area of Nanobiotechnology for oncological drugs and will be valuable in covering the new developments that have occurred in the last decade or so. It is aimed at graduate students, faculty members and other researchers in physics, chemistry, biology, pharmacology, and medicine.

  • Advances in Quantum Chemistry

    • 1st Edition
    • Volume 89
    • January 19, 2024
    • English
    Advances in Quantum Chemistry, Volume 89 highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Updates in this release include Scattering of e± with Al, Ni, Cu, Ag, Pt, and Au atoms including the relativistic effects at 1 eV ≤ Ei ≤ 1 MeV, Chirped Pulse Control of Raman Coherence in Atoms and Molecules, and The Quantum Mechanical Non-adiabatic coupling Term as friction in the formation of DH2+.

  • Handbook on the Physics and Chemistry of Rare Earths

    Including Actinides
    • 1st Edition
    • Volume 64
    • November 21, 2023
    • English
    Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 64, 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 Structure and properties of Ln2M3Ge5 compounds, Giant magnetocaloric effect materials, Lanthanide-based single-molecule magnets, and Magnetic Refrigeration with Lanthanide-Based Materials.

  • Comprehensive Computational Chemistry

    • 1st Edition
    • October 19, 2023
    • Russell J. Boyd + 1 more
    • English
    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.Computatio... 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.

  • The Kirkwood-Buff Theory of Solutions

    With Selected Applications to Solvation and Proteins
    • 1st Edition
    • October 1, 2023
    • Arieh Ben-Naim
    • English
    The Kirkwood-Buff Theory of Solutions: With Selected Applications to Solvation and Proteins presents the Kirkwood-Buff (KB) Theory of solution in a simple and didactic manner, making it understandable to those with minimal background in thermodynamics. Aside from the fact that the KB Theory may be the most important and useful theory of solutions, it is also the most general theory that can be applied to all possible solutions, including aqueous solutions of proteins and nucleic acids. Introductory chapters give readers grounding in the necessary chemical thermodynamics and statistical mechanics, but then move to a systematic derivation of Kirkwood-Buff theory and its inversion. Originally published in 1951, the KB theory was dormant for over 20 years. It became extremely useful after the publication of the "Inversion of the KB theory" by the author Arieh Ben-Naim in 1978. The book explains all necessary concepts in statistical mechanics featured in the theory in a simple and intuitive way. Researchers will find the theory useful in solving any problem in mixtures or solutions in any phase. Some examples of applications of the KB theory, to water, aqueous solutions, protein folding, and self-association of proteins, are provided in the book.

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