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Elsevier

Libros en Química Física y Teórica

  • Structural Biology of Amyloid Fibrils

    • 1 Edición
    • Vijay Kumar + 1 más
    • Inglés
    Structural Biology of Amyloid Fibrils provides a comprehensive reference on the structure of protein aggregates in different neurodegenerative diseases, along with their molecular bases. Chapters describe these structures in detail, highlighting their similarities and differences across different disease states along with an unprecedented overview of current developments and new hypotheses emerging in amyloid fibril structure, stability and mechanisms of formation. The book also discusses how amyloid structure may affect the ability of fibrils to spread to different sites in a prion-like manner, as well as their role in disease. Featuring chapters on NMR, X-ray crystallography, and Cryo-EM methods, and discussing the structure of amyloid fibrils obtained directly from patients, the book allows readers to understand how polymorphism is associated with disease phenotype and how fibril structure affects and influences the cellular environment. Understanding the molecular architecture of amyloid fibrils and oligomers will be an important step towards developing therapeutic interventions based on targeting the fibrils and oligomers themselves and the processes that generate them.

  • Handbook on the Physics and Chemistry of Rare Earths

    Including Actinides
    • 1 Edición
    • Volumen 69
    • Inglés
    Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 69 in this ongoing series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors who explore topics such as Lanthanide-based light upconversion implemented in molecular complexes using linear optics, Rare Earth-Transition Metal-Arsenides, and Molecular Complexes of High-Oxidation State Lanthanide Ions.

  • Unveiling the Atom and Its Nucleus

    Discoveries, Insights, and Understanding
    • 1 Edición
    • Michael F. L'Annunziata
    • Inglés
    Unveiling the Atom and Its Nucleus: Discoveries, Insights, and Understanding explores how chemists and physicists have used scientific principles and experimentation to unveil the structure of the atom, factors governing nuclear stability and decay, modes of nuclear decay, and how the components of the atom interrelate to govern nuclear stability or predict its instability. Examples are featured, showing how discoveries (some considered insignificant at the time) have led to remarkable findings and resulted in our knowledge of the concepts and properties of the atom, such as Oliphant’s discovery of nuclear fusion, Bethe’s energy production in stars, and consequent current fusion energy development.The book also provides a summary of current advances in vital applications of atomic energy, such as current applications in nuclear medicine, including positron emission tomography, hadron therapy, targeted hadron therapy and radioactive nanoparticles in cancer therapy, stable and radioactive nuclides in research to enhance agricultural production, food preservation, and applied nuclear fusion. It concludes by looking at the status of international treaties and efforts to control nuclear weapon proliferation and nuclear war.

  • Physical Chemistry at the Intersection of Combustion and Atmospheric Sciences

    • 1 Edición
    • Brandon Rotavera
    • Inglés
    Physical Chemistry at the Intersection of Combustion and Atmospheric Sciences provides the first detailed exploration of overlapping scientific problems in physical chemistry within the domains of combustion and atmospheric chemistry. Specific problems addressed in this book include detailing the current state of knowledge and future research needs on topics, such as the role of organic hydroperoxide reactivity in both atmospheric chemistry and combustion, the importance of peroxy radicals produced in biofuel and hydrocarbon combustion that control chain-branching, and in tropospheric chemistry, affect OH-budgeting and the formation of aerosols that impact air quality.Significant attention is also paid to the influence of functional groups on combustion reaction mechanisms as well as downstream effects on gas-phase chemical reactions in atmosphere. Specifically, problems connecting gas-phase reactions of functionalized organic molecules present in combustion emissions to secondary organic aerosol (SOA) formation are addressed. In addition, remaining challenges in understanding the subsequent physical and chemical processes involving SOA will be addressed. It is written primarily for research staff scientists, R&D personnel (laboratory and industry), graduate students, and professors in the fields of physical chemistry, atmospheric science, and chemical engineering.

  • Electrochemical Pathways for Sustainable Energy and Resource Recovery

    • 1 Edición
    • Vincent Gomes + 1 más
    • Inglés
    Electrochemical Pathways for Sustainable Energy and Resource Recovery explores the innovative intersection of electrochemistry, bioenergy, and resource recovery. The book reviews current electrochemical technologies and future trends in sustainable bioenergy and resource recovery, including biodegradable materials into usable forms of energy. It covers the basics of electrochemical principles, electrode materials, and cell configurations and focuses on hydrogen and other energy carriers such as syngas and ammonia. The book also introduces electrochemical CO2 reduction technologies and provides a cost analysis and lifecycle assessment of electrolysis-based bioenergy systems.It begins with fundamentals, covering principles, electrode materials, electrolytes, and cell configurations, and examines the integration of electrolysis with waste-to-energy processes. In addition, the book introduces electrochemical solutions for energy and resource recovery, highlighting the role of electrolysis in sustainable energy production and photoelectrochemical systems. A dedicated chapter on electrolytic hydrogen production, including design considerations and integration with renewable energy sources is also included as are advanced wastewater treatment through electrolysis. The book also explores electrochemical methods for biomass upgrading and valorization, integrating electrolysis with anaerobic digestion and waste-to-energy processes, amongst many other important topics.

  • Lattice Dynamics of Molecular Crystals and Weak Chemical Interactions

    Investigation using Raman Spectroscopy Methods
    • 1 Edición
    • Boris Kolesov
    • Inglés
    Lattice Dynamics of Molecular Crystals and Weak Chemical Interactions: Investigation using Raman Spectroscopy Methods shows how to fully exploit the capabilities of Raman spectroscopy in weak chemical interactions in molecular crystals, presenting the concept of weak chemical interactions based on experimental study of a wide class of molecular crystals. Primarily written for physical and organic chemists, scientists, and engineers involved in crystal engineering and the synthesis and design of molecular crystals and crystalline structures containing weak chemical interactions, this book is also ideal for anyone investigating lattice dynamics probed by Raman spectroscopy, including a diverse range of chemists and physicists.Provided information on the temperature dependence of the parameters of vibrational modes makes it possible to obtain information on the potential of intermolecular interaction, the degree of its anharmonicity, the orientational mobility of molecules in a crystal, structural phase transitions, and the behavior of a proton on a hydrogen bond.

  • Handbook of Astrochemistry

    • 1 Edición
    • Wendy A. Brown + 2 más
    • Inglés
    Handbook of Astrochemistry provides a comprehensive overview of astrochemistry as a series of tutorial reviews by leading experts on all experimental, theoretical, computational, and astronomical aspects of this field. Starting from an overview of the observational molecular Universe, it then moves on to describe the state-of-the-art knowledge in the fields of gas-phase and solid-phase laboratory and computational astrochemistry; its use in astrochemical modelling; and finally how observations of molecules shape our understanding of how stars and planets form and of the chemical origins of biology.Combining the knowledge and experience of an international team of experts, this book is an authoritative, accessible guide for all those working in related fields.

  • Introduction to Analytical Voltammetry

    From the Fundamentals to the State-of-the-Art
    • 1 Edición
    • Robert Crapnell + 2 más
    • Inglés
    Introduction to Analytical Voltammetry: From the Fundamentals to the State-of-the-Art provides a comprehensive overview and introduction to both the fundamental background and applied, advanced topics in voltammetry applied in analytical chemistry. The book begins with the basics, including equilibrium electrochemistry, Nernst Equation, electrode kinetics, and cyclic voltammetry, covering the interaction at the electrode interface, as well as how to effectively interpret the data. It proceeds to detail the different aspects of electroanalytical methodology, including various voltametric (stripping, pulse, etc.) and amperometric techniques, with detailed treatments of electrochemical sensors used for the sensing in diverse fields. Subsequent chapters then introduce the state-of-the-art in electroanalytical voltammetry, with an emphasis on 2D material electrochemistry, forensic electrochemistry, sonoelectroanalysis, wearable technology, gas sensors, environmental science, biosensors, circular economy electrochemistry and additive manufacturing electrochemistry. Also featured is a timely chapter on the potential for AI and machine learning techniques for analytical voltammetry. The book is written primarily for advanced undergraduate or graduate students and their tutors in chemistry who need to understand how voltametric techniques are utilized for the study of electrochemical systems and the development of analytical methods.

  • Nucleation

    Basic Theory with Applications
    • 2 Edición
    • Dimo Kashchiev
    • Inglés
    Nucleation: Basic Theory with Applications, Second Edition updates the classic, highly cited introductory work by Dimo Kashchiev. It is a detailed and systematic account of the basic principles, developments, and applications of the theory of nucleation. The first two parts of the book describe the two basic approaches in nucleation theory: thermodynamic and kinetic. They contain derivations of the basic and most important formula of the theory and discuss their limitations and possibilities for improvement. The third part deals with some of the factors that can affect nucleation, and is a natural continuation of the first two chapters.The last part is devoted to the application of the theory to processes of practical importance, such as melt crystallization and polymorphic transformation, crystal growth and growth of thin solid films, size distribution of droplets, and crystallites in condensation and crystallization. Included is a new chapter on the formation of gas hydrates. Several appendices have also been added providing important contemporary results in nucleation theory.

  • Cheminformatics with Python

    • 1 Edición
    • Zhimin Zhang + 2 más
    • Inglés
    Cheminformatics with Python provides a ground-up, practical introduction that helps reader make effective use of the software. In four parts, including programming, data, methods, and applications, the book provides a brief introduction to Python language and related scientific computing, cheminformatics, machine learning, and deep learning packages and presents a systematic study of the representation of instrumental data, including molecular structures and common chemical databases. The methods section covers analytical signal processing, multivariate calibration, multivariate resolution, classical machine learning, and deep learning methods. Finally, the application section presents case studies of successful applications of cheminformatics in analytical chemistry, metabolomics, drug discovery, and more.A supporting appendix section and the necessary mathematical, statistical, and information theory-related theories are provided, along with practical tips such as code editors and source code management. Online coding materials on GitHub and an individual Jupyter notebook for each chapter further support practical learning. This book will be a great resource for senior undergraduate students, graduate students, post-docs, and professors primarily in the field of computational and analytical chemistry.

  • Handbook on the Physics and Chemistry of Rare Earths

    • 1 Edición
    • Volumen 70
    • Inglés
    Handbook on the Physics and Chemistry of Rare Earths, Volume 69 in this ongoing series, highlights new advances in the field, with this new volume presenting interesting chapters. Each chapter is written by an international board of authors, including timely topics such as Lanthanide-based light upconversion implemented in molecular complexes using linear optics, Rare Earth-Transition Metal-Arsenides, and Molecular Complexes of High-Oxidation State Lanthanide Ions.

  • Introduction to Supercritical Fluids

    A Spreadsheet-Based Approach
    • 2 Edición
    • Richard L. Smith + 2 más
    • Inglés
    Introduction to Supercritical Fluids, Second Edition provides an accessible overview of elementary supercritical fluid processes (extraction, particle formation, mass transfer, heat exchangers, phase equilibrium, chemical reaction equilibrium) supported by easy-to-use Excel spreadsheets suitable for both specialized-discipli... (chemistry or chemical engineering student) and mixed-discipline (engineering/economi... student) classes. Each chapter contains worked examples, tip boxes and end-of-the-chapter problems and projects.Part I covers web-based chemical information resources, applications and simplified theory presented in a way that allows students of all disciplines to delve into the properties of supercritical fluids and to design energy, extraction and materials formation systems for real-world processes that use supercritical water or supercritical carbon dioxide.Part II takes a practical approach and addresses the thermodynamic framework, equations of state, fluid phase equilibria, mass transfer (newly added), heat transfer and cycle analysis (newly added), chemical equilibria and reaction kinetics of supercritical fluids. Spreadsheets are arranged as Visual Basic for Applications (VBA) functions and macros that are completely (source code) accessible for students who have interest in developing their own programs. Programming is not required to solve problems or to complete projects in the text.Introduction to Supercritical Fluids, Second Edition is written primarily for graduate students and researchers in chemistry, chemical engineering, and materials science.

  • Lithium Battery Design

    Resources, Chemistry, and Recycling
    • 2 Edición
    • Alexandre Chagnes + 1 más
    • Inglés
    Lithium Battery Design: Resources, Chemistry, and Recycling, Second Edition dives deep into the intricate world of lithium sustainability, production, and advanced battery technologies. Sections cover critical aspects of the lithium supply chain, from extraction methods to innovative recycling processes, offering solutions to the pressing challenges of the rapidly expanding lithium-ion battery market. Featuring detailed discussions on global lithium resources, fundamental electrochemistry, and cutting-edge battery technologies, the book explores key topics such as lithium production processes, minerallurgical and hydrometallurgical recycling methods, and the lifecycle of lithium-ion batteries.Each chapter emphasizes the importance of sustainable practices, equipping readers with the knowledge to manage lithium resources responsibly, and in alignment with environmental goals. The book's focus on improving sustainable lithium battery technologies and their environmental impact will greatly impact their role in the circular economy.

  • Condensed Matter Structural Chemistry

    • 1 Edición
    • Ruren Xu + 3 más
    • Inglés
    Condensed Matter Structural Chemistry builds on the foundational establishment of condensed matter chemistry; a new discipline to advance chemical and physical sciences by integrating multi-level structural perspectives into reaction chemistry. This book focuses on the structural chemistry branch, emphasizing the dynamic evolution of condensed matter structures under diverse conditions. It systematically explores multi-level structures—from electronic and crystal phases to defects in solids—and their critical roles in chemical reactions, supported by advanced in situ characterization techniques and emerging AI-driven condensed-matter engineering.Sections highlights interdisciplinary connections with material and life sciences, addressing solids, liquids, and biological condensed phases, and illustrating how structural changes influence reaction pathways and outcomes. Intended for academic researchers, industrial developers, and advanced students in Chemistry, Physics, and Material Science, this book serves as a comprehensive guide to the structural underpinnings of condensed-matter reactions.

  • Thermochemical Surface Engineering of Steels

    • 2 Edición
    • Eric J. Mittemeijer + 1 más
    • Inglés
    Thermochemical Surface Engineering of Steels, Second Edition presents up-to-date information on a range of techniques and their applications. This edition expands upon the materials presented in the first edition, now including a discussion of high temperature processes for stainless steels as well as a chapter on solution nitriding and a full update on current materials. Part One presents foundational information regarding Thermodynamics; Part Two discusses the requirements for improved fatigue resistance for materials exposed to thermochemical treatments. Part Three looks at nitriding, nitrocarburizing, and carburizing. Final sections look at specific low temperature carburizing and nitriding and discuss various thermochemical surface engineering methods.

  • Handbook of Electronic Structure Theory

    Methods and Applications
    • 1 Edición
    • Majdi Hochlaf + 1 más
    • Inglés
    Handbook of Electronic Structure Theory: Methods and Applications provides a much-needed learning resource that collects and demonstrates the various key methods involved in electronic structure theory, the feasibility and reliability of electronic structure calculations, and their applications using computational chemistry. With a particular focus on the most modern and recent problems that are typically poorly covered in existing, largely outdated book literature, this handbook is designed with early career researchers in mind. It is written primarily for masters, PhD, and postdoctoral students in theoretical and computational chemistry as well as experimental researchers wishing to apply quantum chemical methods in a critical way. Elements like summary boxes, worked examples, and downloadable datasets make this a holistic guide to the topic for learners from different backgrounds who require a deeper understanding of electronic structure theory. Sections focus on critical core theories, the most important recent developments, and future directions, including key topics such as the electronic excited states and the harnessing of machine learning. Finally, the book collects a range of key case study examples of applications, such as in biomolecules, in spectroscopy, and for use in catalysis, amongst others.

  • Hungarian Quantum Chemistry: Part B - Contemporary Research

    • 1 Edición
    • Volumen 94
    • Inglés
    Hungarian Quantum Chemistry Part B – Contemporary Research, Volume 94 in the Advances in Quantum Chemistry series, highlights current directions and state-of-the-art contributions of Hungarian scientists to modern quantum chemistry. This volume brings together authoritative chapters written by leading researchers, showcasing theoretical developments, methodological advances, and computational approaches that shape contemporary molecular science. Chapters in this release address the joint use of experimental, empirical, and computed spectroscopic data; first-principles dynamics of fundamental chemical reactions; and the evolution of quantum chemical concepts from electron pairs to complex biomolecular systems.Additional contributions examine the electronic and geometric properties of carbon-based structures, tensor network methods and quantum information theory for strongly correlated molecular systems, and advances in density functional theory, including excited states and information-theoreti... perspectives. Finally, readers will find chapters that explore QM/MM free energy calculations for enzyme catalysis, modern approaches to electron correlation theory, conceptual frameworks connecting electronegativity to universal potential energy curves, and theoretical modeling of molecular polaritons.

  • Computational Chemistry for Experimentalists

    A Nonspecialist's Guide to Practical and Predictive Simulations
    • 1 Edición
    • Benjamin G. Janesko
    • Inglés
    Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations empowers chemists—especially those at emerging institutions or in small and medium enterprises—by transforming foundational chemical concepts into practical computational skills. A modular approach, paired with hands-on video tutorials, ensures that even nonspecialists can confidently apply simulations to their research, regardless of career stage or specialization. Beyond its accessible structure, the book features six modules covering core topics such as electronic structure theory and molecular dynamics. Ten experimental modules focus on simulating specific laboratory techniques—reaction mechanisms, NMR, UV/vis, band structures, XPS, and organometallic chemistry.Regularly updated online tutorials complement the material, providing project-based, real-world training. By bridging theory and practice, this guide serves mid-career professionals, undergraduate and graduate students, and early-career researchers, making computational chemistry approachable and practical for all experimental chemists.Ben's free online course complimenting this book is available on GitHub: https://github.com/b...

  • Hungarian Quantum Chemistry: Part A - Early and Recent History

    • 1 Edición
    • Volumen 93
    • Inglés
    Hungarian Quantum Chemistry: Part A – Early and Recent History, Volume 93 in the Advances in Quantum Chemistry series, highlights the historical and contemporary contributions of scientists to the field of molecular electronic structure theory. Chapters in this new release include Pioneering attempts in Hungary on treating quantum systems, The Early History of Hungarian Quantum Chemistry: From Physics to Applications in Chemistry and Biology, Contributions of Edward Teller to Molecular Quantum Theory, Quantum Chemistry at the Eötvös Loránd University (Budapest) between 1962 and 1982, and Gödel’s argument, human intelligence and the electronic structure of the substrates of life - the legacy of Janos Ladik.Additional chapters cover István Mayer — chemical concepts in quantum chemistry, János Ángyán, a European Career, Weaving the Fabric of Quantum Chemistry: Hungarians’ Contributions at Home and Abroad, Fifty-five Years of Quantum Chemistry, Kállay Laboratory, Molecular Quantum electro-Dynamics Research Group in Budapest, and The Szalay Group at ELTE.

  • Handbook on the Physics and Chemistry of Rare Earths

    Including Actinides
    • 1 Edición
    • Volumen 68
    • Inglés
    Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 68 highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors.

  • Computational Methods for the Multiscale Modeling of Soft Matter

    • 1 Edición
    • Paola Carbone + 1 más
    • Inglés
    This book provides a concise description of a variety of simulation methods to model soft matter with a particular focus on polymeric systems. Along with the fundamental concepts of the theory behind the methods, a comprehensive set of examples taken from the broad pool of soft materials is included. These exemplify how, thanks to the increased computational resources nowadays available to almost any research group, computational methods have become a powerful tool to sit alongside other experimental characterizations and show their increasing relevance for the manufacturing sector. Chapters illustrate how modeling techniques can be used to aid interpretation of experimental data, and how experiments can be used to parameterize models.Bringing together all these modeling approaches and applications into one coherent volume, Computational Methods for the Multiscale Modeling of Soft Matter provides a one-stop resource that is written primarily for postgraduate students and researchers in materials science, computational physics, and chemists and chemical engineers interested in learning about simulation methods for soft materials such as polymers, surfactants, and colloids.This is the first volume to publish in Elsevier's Methods in Molecular and Materials Modelling book series, curated by Sir Richard Catlow.

  • Density Functional Theory

    Current Trends and Applications
    • 1 Edición
    • Volumen 25
    • Aleksey E. Kuznetsov
    • Inglés
    Density Functional Theory: Current Trends and Applications first examines the foundational knowledge surrounding DFT, examining some of its key concepts, such as the Thomas–Fermi model and the Hohenberg–Kohn–Sham theory; looking at the wealth of exchange–correlation functionals; and the advantages and disadvantages of DFT compared to the MO (molecular orbital ) theory and other methods, before exploring the areas of future DFT development. The second section then examines the practical methods and approaches for DFT, looking at the types of density functionals, such as LSDA (local spin-density approximation), GGA (generalized gradient approximation), and meta-GGA functionals; hybrid functionals; DFTB (density functional tight binding) methods; dispersion-corrected functionals; time-dependent DFT; and the plane-wave approach. It also looks at the relationships between DFT and ab initio molecular dynamics and the QM/MM (quantum mechanics/molecular mechanics) approach.This book is designed for graduate- and postgraduate-level students and postdoctoral researchers principally studying computational and physical chemistry, who want to obtain an up-to-date overview and understanding of density functional and its applications.

  • Molecular Orbital Theory and Frontier Orbitals for Organic Chemistry

    A Practical Guide
    • 1 Edición
    • Dipak Kumar Mandal
    • Inglés
    Molecular Orbital Theory and Frontier Orbitals for Organic Chemistry: A Practical Guide is a crucial text for students of organic chemistry. This book provides simple, yet quantifiable explanations based on molecular orbital-based reasoning. It seeks to deepen the reader's understanding of long-standing concepts in MO theory, while also formulating new ones through perturbation molecular orbital theory. Written for undergraduates, graduates, and researchers, the book includes many problems with detailed solutions, allowing readers to test their knowledge as they progress through each chapter.The book emphasizes a practical and pedagogical approach, perfected through the authors' extensive teaching experience. It is ideal for those wishing to gain a thorough understanding of molecular orbital theory, from students to seasoned chemists. The text aims to be distinct in its methodology, making it accessible to a wide audience. The inclusion of in-chapter problems helps reinforce learning, ensuring that readers can immediately apply what they have learned. This book serves as an indispensable resource for anyone seeking to master this fundamental aspect of organic chemistry.

  • Canonical Approaches to Interatomic Interactions

    Theory and Applications
    • 1 Edición
    • Luis A. Rivera-Rivera + 1 más
    • Inglés
    Typical pathways for modelling interatomic interactions involve the plotting of potential energy against radial displacement, but such approaches can be computationally costly. Canonical Approaches to Interatomic Interactions: Theory and Applications provides an overview of the field and presents a replicable, novel force-based approach that demonstrates accurate and quantitative interrelations between weakly bound and strong covalently bound intermolecular interactions.Beginni... with an introduction to Potential Energy Surfaces (PES) and modern approaches in Part 1, Part 2 goes on to describe Canonical Approaches in detail, including methodologies and data to allow replication. Part 3 then goes on to outline some key applications, before future directions are discussed in Part 4.Sharing the insight of its progressive authors, Canonical Approaches to Interatomic Interactions: Theory and Applications is an informative guide for all those working with interatomic interactions and PES, including researchers in in chemical kinetics and bonding, molecular mechanics, quantum chemistry and molecular modelling.

  • A Snapshot of Molecular Electronic Structure Theory and its Applications

    • 1 Edición
    • Volumen 92
    • Inglés
    A Snapshot of Molecular Electronic Structure Theory and its Applications, Volume 92 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters on topics such as Polynomial expression of variable precision of molecular integrals for orbital exponents and atomic distances over STO, A first step towards the development of exchange-correlation functionals from X-ray diffraction data, Quantum Mechanical Insights into the Properties of Graphene-like Zinc Oxide (g-ZnO), Theoretical study of structural aspects and interactions between Ederavone and Cucurbit(7)uril, Time dependent potential models for atomic spectroscopy in atmospheric plasmas, and much more.Additional chapters cover Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential, Massively Lockstep-Parallel Algorithms for Full-Isomerspace Geometry Optimization, A Comprehensive Investigation of the Dirac-like Equation. A case study hydrogen-like atomic and molecular systems, Many-Body Expansion of systems from Hydrogen bonded systems to Light Nuclear Systems, and more.

  • Theoretical and Physical Chemistry of Triel Bonding

    Properties, Mechanisms, and Catalysis
    • 1 Edición
    • Volumen 24
    • Sławomir Janusz Grabowski
    • Inglés
    Theoretical and Physical Chemistry of Triel Bonding: Properties, Mechanisms, and Catalysis explores triel and their compounds, providing a detailed analysis of their molecular and electronic structures, areas often disputed and controversial. It offers a comprehensive description and explanation, emphasizing the unique differences between boron and heavier triel atoms. Key sections cover theoretical foundations, types of interactions, and examples of triel bonds and their characteristics. Additionally, the book highlights triel elements functioning as catalysts and boron compounds in hydrogen storage. Designed for advanced students and researchers in physical or theoretical/computat... chemistry, it will also interest organic and inorganic chemists.Compounds of boron and other triel centres have been the subject of numerous studies for a long time, with their properties well-known and frequently discussed. However, the more detailed characteristics of triel compounds have not been well analyzed in existing research and their molecular and electronic structures have often been the subject of dispute and controversy. Triel bonds as a thematic area have garnered significant interest in recent years and this book provides a much broader description and explanation of their properties and characteristics than has previously been available, discussing aspects which are unique to triel bonds such as the differences between boron and the heavier triel atoms.

  • Handbook on the Physics and Chemistry of Rare Earths

    Including Actinides
    • 1 Edición
    • Volumen 67
    • Inglés
    Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 67 highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Updates in this new release include Emerging trends in the design and potential applications of luminescent lanthanide coordination complexes for photodynamic therapy, Deciphering crystal field splitting of lanthanide ions using magnetism, luminescence and ab initio calculations: a friendly discussion between van Vleck and Boltzmann, The Heavy Rare Earths' Supply Chain, and more.

  • Recent Developments of Molecular Electronic Structure Theory

    • 1 Edición
    • Volumen 91
    • Inglés
    New Insights into Molecular Electronic Structure Theory, Volume 91 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.

  • Electrochemistry of Organic and Organometallic Compounds

    • 1 Edición
    • Tariq Altalhi + 3 más
    • Inglés
    Electrochemistry of Organic and Organometallic Compounds is a comprehensive and up-to-date resource for researchers, practitioners, and students in the field of electrochemistry, organic chemistry, and organometallic chemistry. The book addresses growing interest in the use of electrochemical methods for the synthesis, characterization, and functionalization of organic and organometallic compounds. It provides the principles and applications of electrochemistry in the context of organic and organometallic compounds, covering topics such as electrochemical synthesis and functionalization, characterization techniques, and applications in areas such as energy storage and catalysis.Sections provide practical examples, guidance, and the tools and knowledge needed to effectively use electrochemical methods for the synthesis and modification of organic and organometallic compounds. The book includes the latest advances in electrochemistry, how to apply these to the synthesis and modification of organic and organometallic compounds, as well as practical guidance on the use of electrochemical techniques.

  • Zeta Potential

    Fundamentals, Methods, and Applications
    • 1 Edición
    • Volumen 39
    • Andrei S. Dukhin + 1 más
    • Inglés
    Zeta Potential: Fundamentals, Methods, and Applications provides an up-to-date exploration of the principles and practice of zeta potential measurements. Tailored for an interdisciplinary audience, the book is invaluable for researchers, engineers, and students in fields like materials science, chemistry, and nanotechnology. It delves into the role of zeta potential in complex heterogeneous liquids such as dispersions and emulsions, and its significance in biomedical and industrial applications. By offering comprehensive yet accessible coverage, this book aims to bridge the educational gap and enhance understanding of this essential electric double layer characteristic.In addition to covering fundamental principles, the book emphasizes modern measurement methods, including electrophoresis, electroacoustics, and streaming current. It highlights the switch towards using zeta potential in formulation and quality control, providing a thorough review of published research. This allows readers to find data relevant to their projects. The book is a crucial resource for those who wish to navigate the complexities of zeta potential applications, ensuring precise and reliable results in their work.

  • Theoretical Foundations of Multiscale Modelling

    • 1 Edición
    • Michele Cascella + 1 más
    • Inglés
    Multiscale modelling approaches can provide valuable insight to researchers across a broad range of fields. At the same time, the interdisciplinary applicability of these approaches means that both new learners and experienced researchers may not have a clear understanding of the theoretical and computational fundamentals underpinning these methods. Theoretical Foundations of Multiscale Modelling aims to address this knowledge gap, providing a clear insight to the thermodynamical and statistical mechanical foundations of methods commonly employed, and highlighting the potential and limitations of each approach.Starting with an overview of the basics of statistical mechanics, the first chapters of the book illustrate the general theory of molecular modelling, the concepts and methods for the study of complex molecular systems, then progressing to cover key strategies employed to perform computational calculations and simulations. The second part of the book reviews how the most recent, cutting-edge tools of the trade are used in practice through a selection of case studies highlighting multiscale modelling, multiple resolution simulation methods, and machine-learning applications. This is also achieved by presenting case studies from recent scientific literature, highlighting the advantages of a multiscale treatment for the understanding of complex molecular phenomena.Drawing on the experience of its authors, Theoretical Foundations of Multiscale Modelling is an insightful guide for all those learning, applying, or interested in exploring multiscale modelling methods for their work.

  • Electrochemical Power Sources: Fundamentals, Systems, and Applications

    Advanced Industrial Lead–Acid Batteries
    • 1 Edición
    • Eduardo Cattaneo + 2 más
    • Inglés
    Advanced Industrial Lead-Acid Batteries, the latest release in the Electrochemical Power Sources: Fundamentals, Systems, and Applications series, presents a detailed accounting 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.

  • Applied Raman Spectroscopy

    Concepts, Instrumentation, Chemometrics, and Life Science Applications
    • 1 Edición
    • Vivek Kumar Singh
    • Inglés
    Applied Raman Spectroscopy: Concepts, Instrumentation, Chemometrics, and Life Science Applications synthesizes recent developments in the field, providing an updated overview. The book focuses on the modern concepts of Raman spectroscopy techniques, recent technological innovations, data analysis using chemometric methods, along with the latest examples of life science applications relevant in academia and industries. It will be beneficial to researchers from various branches of science and technology, and it will point them to modern techniques coupled with data analysis methods. In addition, it will help instruct new readers on Raman spectroscopy and hyphenated Raman spectroscopic techniques.The book is primarily written for analytical and physical chemistry students and researchers at a more advanced level who require a broad introductory overview of the applications of Raman spectroscopy, as well as those working in applied industry and clinical laboratories. Students, researchers, and industry workers in related fields, including X-ray and materials science, agriculture, botany, molecular biology and biotechnology, mineralogy, and environmental science will also find it very useful.

  • Practical Sonochemistry

    Applications of Power Ultrasound in Chemistry and Processing
    • 3 Edición
    • Timothy J Mason + 1 más
    • Inglés
    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 are 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?

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

    • 1 Edición
    • Volumen 3
    • Inglés
    Redox Signaling in Wound Healing in Elderly Populations: Clinical Approach, Part Two, Volume Three covers wounds in different types and locations (diabetic, ischemic, post-operational) in subcellular and macro dimensions, examining their relationship with aging with an aim to target deteriorating redox signaling cascades and highlight promising therapeutic approaches. Understanding the indication for the use of new therapeutics targeting the illuminated pathways in wound healing helps 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. This 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.

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

    • 1 Edición
    • Volumen 66
    • Inglés
    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.

  • Encyclopedia of Electrochemical Power Sources

    • 2 Edición
    • Jürgen Garche
    • Inglés
    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-electrochemica... 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-electrochemica... 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.

  • Electrochemical Potassium Storage

    Principles, Materials, and Technological Development
    • 1 Edición
    • Yang XU
    • Inglés
    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

    • 1 Edición
    • Volumen 90
    • Inglés
    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

    • 1 Edición
    • Volumen 65
    • Inglés
    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
    • 1 Edición
    • Guohui Li
    • Inglés
    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

    • 1 Edición
    • Eudenilson L. Albuquerque
    • Inglés
    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

    • 1 Edición
    • Volumen 89
    • Inglés
    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
    • 1 Edición
    • Volumen 64
    • Inglés
    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

    • 1 Edición
    • Russell J. Boyd + 1 más
    • Inglés
    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
    • 1 Edición
    • Arieh Ben-Naim
    • Inglés
    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.

  • Advanced Materials for Electrochemical Devices

    • 1 Edición
    • Hao Huang
    • Inglés
    Advanced Materials for Electrochemical Devices discusses the electrochemical basis and application research of various advanced materials of electrochemical devices in the most fundamental perspectives of thermodynamic properties and dynamic behaviors starting from the perspective of material preparation methods. More importantly, the latest scientific research results for each kind of advanced material are also combined to further understand the nature of the materials. Finally, the prediction and evaluation of battery performances as well as the application technologies of various devices are summarized. This book is divided into four parts to comprehensively and systematically describe the related contents of energy storage materials: Preparation and Electrochemical Fundamentals of Energy Storage Materials (Part I), Electrode Materials of Electrochemical Devices (Part II), Electrolyte and Separator Materials of Electrochemical Devices (Part III), Performance Prediction and Application Technology of Electrochemical Devices (Part IV).

  • Molecular Simulation of Fluids

    Theory, Algorithms, Object-Orientation, and Parallel Computing
    • 2 Edición
    • Richard J. Sadus
    • Inglés
    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
    • 1 Edición
    • Anna Klinkova + 1 más
    • Inglés
    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

    • 1 Edición
    • Jamal Akhter Siddique + 2 más
    • Inglés
    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.