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Books in Physical and theoretical chemistry

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Theoretical Foundations of Multiscale Modelling

  • 1st Edition
  • March 1, 2025
  • Michele Cascella + 1 more
  • English
  • Paperback
    9 7 8 - 0 - 3 2 3 - 8 8 4 4 0 - 2
  • eBook
    9 7 8 - 0 - 3 2 3 - 9 0 6 0 6 - 7
Theoretical Foundations of Multiscale Modelling aims to address thermodynamical and statistical mechanical foundations of methods commonly employed, highlighting the potential and limitations of each approach. Starting with an overview of the basics of statistical mechanics, the book's chapters illustrate the general theory of molecular modelling, the concepts and methods for the study of complex molecular systems, key strategies employed to perform computational calculations and simulations, recent, cutting-edge tools of the trade, and a selection of case studies that highlight multi-scale modeling, multiple-resolution simulation methods, and machine-learning applications.Drawing on the experience of its expert authors, this book is an insightful guide for all those learning, applying or interested in exploring multiscale modelling methods for their own work. Multiscale modelling approaches can provide valuable insights to researchers across a broad range of fields, but the interdisciplinary applicability of these approaches means both new learners and experienced researchers may not have a clear understanding of the theoretical and computational fundamentals underpinning these methods.

Density Functional Theory

  • 1st Edition
  • March 1, 2025
  • Aleksey E Kuznetsov
  • English
  • Paperback
    9 7 8 - 0 - 4 4 3 - 1 8 9 7 7 - 7
  • eBook
    9 7 8 - 0 - 4 4 3 - 1 8 9 7 8 - 4
Density Functional Theory: Fundamental Theory, Key Methods, and Applications provides a thorough and detailed explanation and overview of this important computational quantum mechanical modeling method and its applications. The book's chapters are structured to be easier to understand and more accessible to the target audience. Split into three distinct sections, it examines foundational knowledge surrounding DFT, covering key concepts such as the Thomas-Fermi model and Hohenberg-Kohn-Sham theory, exchange-correlation functionals, the advantages and disadvantages of DFT compared to MO theory, and other methods before exploring areas of future DFT development.The second section then examines practical methods and approaches for DFT, looking at the types of density functionals such as LSDA, GGA and meta-GGA functionals, hybrid functionals, DFTB methods, dispersion corrected functionals, Time-Dependent DFT, and the Plane-wave approach. It also looks at relations between DFT and ab initio molecular dynamics and the QM/MM approach. The final section then focuses on applications and some useful case studies of use of DFT in different areas, whilst weighing up strengths and weaknesses in such applications.

Electrochemical Power Sources: Fundamentals, Systems, and Applications

  • 1st Edition
  • March 1, 2025
  • Eduardo Cattaneo + 2 more
  • English
  • Paperback
    9 7 8 - 0 - 4 4 3 - 4 0 3 7 0 - 5
  • eBook
    9 7 8 - 0 - 4 4 4 - 6 3 2 5 0 - 0
Advanced Industrial Lead-Acid Batteries, written for technologists and engineers, presents a detailed account of the different types of reserve and motive power industrial lead-acid batteries, also including recent developments and new applications.Lead-acid batteries (LAB) for reserve and motive power applications have, in recent years, undergone an evolutionary process triggered by novel developments in telecommunication, information technology, material handling, and renewable energy applications. This book details those advances, giving users the latest information on this rapidly advancing field.

Redox Signaling in Wound Healing in Elderly Populations: Clinical Approach, Part 2

  • 1st Edition
  • Volume 3
  • January 1, 2025
  • Ufuk Cakatay + 1 more
  • English
  • Hardback
    9 7 8 - 0 - 4 4 3 - 3 4 5 1 5 - 9
  • eBook
    9 7 8 - 0 - 4 4 3 - 3 4 5 1 6 - 6
Redox Signaling in Wound Healing in Elderly Populations: Clinical Approach, Part 2 covers wounds in different types and locations (diabetic, ischemic, post-operational) in subcellular and macro dimensions, examine their relationship with aging aim to target deteriorating redox signaling cascades, and will also focus on promising therapeutic approaches. Understanding the indication for the use of new therapeutics targeting the illuminated pathways in wound healing will help adjust treatment regimens befitting modern medicine. Ineffective redox adaptation and disseminated oxidative injury are the hallmarks of continuing oxidative stress. However, oxidative stress cannot be simply described as the imbalance between ROS formation and antioxidant defense capacity; it also covers impairment in redox sensing and signaling pathways. The term oxidative stress is an expression that is losing its use in modern redox biology. It is now an accepted fact that ROS cannot be described as an apparent enemy or friend. Its optimum level modulates signal transduction and stress responses by acting as a second messenger for redox-sensitive cascades. Redox-dependent second messengers are generated in subcellular locations according to specific rules and regulations. Their appearance depends on cellular needs in response to external and internal stimuli variations. A good understanding of the wound healing cascades, which deteriorate especially in advancing ages, is critical in developing the most appropriate approach. To understand the redox signaling mechanisms and healing cascades in wound healing, to pioneer new pharmacoactive drugs that can be developed based on these mechanisms, to reveal the deteriorating dynamics in the elderly patient group, and to propose new treatment methods suitable for the advanced age group.

Practical Sonochemistry

  • 3rd Edition
  • November 1, 2024
  • Timothy J Mason + 1 more
  • English
  • Paperback
    9 7 8 - 0 - 4 4 3 - 2 2 0 5 4 - 8
  • eBook
    9 7 8 - 0 - 4 4 3 - 2 2 0 5 3 - 1
Practical Sonochemistry: Applications of Power Ultrasound in Chemistry and Processing, Third Edition conveys the increasing growth in applications and equipment to power ultrasound. The book is written primarily for graduate students, postdoc researchers, and academics in applied chemistry and chemical engineering, as well as technicians and operators in relevant industry. Sonochemistry can do lots of amazing things in many different fields – but how and where do you start with applying it? This thoroughly updated edition offers a ground-up introduction to the fundamentals, applying power ultrasound to both lab and large-scale applications.The book answer questions such as does my laboratory have the equipment- what do I need? I have the equipment, but I have no idea how it works or how to use it- where do I start? I want to apply sonochemistry to a new reaction or processing method – what is the best approach? What types of sonochemistry equipment is available on the market and which is the best to choose? Can I scale up my reaction and if so, how do I do it, given that ultrasound is non-linear?

Women’s Contribution to F-element Science Part 2

  • 1st Edition
  • Volume 66
  • November 1, 2024
  • Jean-Claude G. Bunzli + 1 more
  • English
  • Hardback
    9 7 8 - 0 - 4 4 3 - 3 1 3 0 2 - 8
  • eBook
    9 7 8 - 0 - 4 4 3 - 3 1 3 0 3 - 5
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

  • 1st Edition
  • September 24, 2024
  • Yang XU
  • English
  • Paperback
    9 7 8 - 0 - 4 4 3 - 1 3 8 9 1 - 1
  • eBook
    9 7 8 - 0 - 4 4 3 - 1 3 8 9 0 - 4
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-performance relationships.

Encyclopedia of Electrochemical Power Sources

  • 2nd Edition
  • September 16, 2024
  • Jürgen Garche
  • English
  • Hardback
    9 7 8 - 0 - 3 2 3 - 9 6 0 2 2 - 9
  • eBook
    9 7 8 - 0 - 3 2 3 - 9 5 8 2 2 - 6
The Encyclopedia of Electrochemical Power Sources, Second Edition, is a comprehensive seven-volume set that serves as a vital interdisciplinary reference for those working with batteries, fuel cells, electrolyzers, supercapacitors, and photo-electrochemical cells. With an increased focus on the environmental and economic impacts of electrochemical power sources, this work not only consolidates extensive coverage of the field but also serves as a gateway to the latest literature for professionals and students alike.The field of electrochemical power sources has experienced significant growth and development since the first edition was published in 2009. This is reflected in the exponential growth of the battery market, the improvement of many conventional systems, and the introduction of new systems and technologies. This completely revised second edition captures these advancements, providing updates on all scientific, technical, and economic developments over the past decade.Thematically arranged, this edition delves into crucial areas such as batteries, fuel cells, electrolyzers, supercapacitors, and photo-electrochemical cells. It explores challenges and advancements in electrode and electrolyte materials, structural design, optimization, application of novel materials, and performance analysis. This comprehensive resource, with its focus on the future of electrochemical power sources, is an essential tool for navigating this rapidly evolving field.

Novel Treatments of Strong Correlations

  • 1st Edition
  • Volume 90
  • September 3, 2024
  • Ramon A. Miranda Quintana + 1 more
  • English
  • Hardback
    9 7 8 - 0 - 4 4 3 - 2 3 7 9 8 - 0
  • eBook
    9 7 8 - 0 - 4 4 3 - 2 3 7 9 9 - 7
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
  • Jean-Claude G. Bunzli + 1 more
  • English
  • Hardback
    9 7 8 - 0 - 4 4 3 - 2 9 7 7 2 - 4
  • eBook
    9 7 8 - 0 - 4 4 3 - 2 9 7 7 3 - 1
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.

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