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Elsevier

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.

  • Physical Chemistry at the Intersection of Combustion and Atmospheric Sciences

    • 1st Edition
    • Brandon Rotavera
    • English
    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.

  • Hydrophilic-Lipophilic Deviation in Formulation Science and Technology

    Principles, Methods, and Applications of HLD
    • 1st Edition
    • Jean-Louis Salager + 2 more
    • English
    Hydrophilic-Lipophil... Deviation in Formulation Science and Technology: Principles, Methods, and Applications of HLD offers an in-depth examination of the Hydrophilic-Lipophil... Deviation (HLD) concept as a foundational, quantifiable optimization tool in the formulation science of surfactant, oil, and water systems. It brings together contributions from leading experts to cover the historical development of formulation concepts in the past hundred years, from the Bancroft rule, Winsor R, Beerbover CER, Israelachvili intermolecular packing, Griffin HLB and Shinoda PIT through to the advanced HLD multivariable framework, as a way to select an appropriate multi surrogate expression. It provides a deep dive into critical topics such as surfactant and oil characterization, macro-/micro-/nano-e... formulation and properties, particularly interfacial rheology. It also deals with practical applications such as detergency, enhanced oil recovery (EOR), demulsification, asphaltic emulsions, food processing and distribution, cosmetics and medical preparations, and other consumer or industrial products. Each chapter combines theoretical foundations with practical insights, including mistakes and confusions, supported by case studies and recent research findings. The structured approach facilitates a comprehensive understanding the meaning of HLD and its impact on formulation science in various sectors including academia and industry.This book will address the challenges faced by practitioners in designing and optimizing formulations, ultimately enhancing product performance in interfacial tension, solubilization, time stability and fluid properties. Hydrophilic-Lipophil... Deviation in Formulation Science and Technology: Principles, Methods, and Applications of HLD is written primarily for advanced researchers, scientists, and engineers specializing in formulation science, colloid and interface science, surfactant chemistry, and chemical engineering.

  • The Structural Chemistry of Metal Complexes in the Solid State

    • 1st Edition
    • Paul Raithby + 1 more
    • English
    The Structural Chemistry of Metal Complexes in the Solid State takes the reader through the factors that determine the structure and properties of organometallic coordination compounds through to an understanding of intermolecular interactions in the solid state. The aim is to provide a state-of-the-art view of the methodologies used to determine the structures of organometallic and coordination complexes, including sections on quantum crystallography, advances in database knowledge mining, and the use of synchrotrons and XFELs to determine the crystal structures of materials under non-ambient conditions. Key classes of coordination complexes are discussed, including metal clusters, cages, and metal-organic frameworks, and their structure and bonding are rationalized using crystal engineering and computational techniques. Paul Raithby and Lauren Hatcher link the basic structural chemistry of organometallic and coordination chemistry with the recent experimental and theoretical advances in structural chemistry, based around single-crystal X-ray crystallography, showing how the crystal structures are related to the nature of intramolecular and intermolecular interactions and how the resultant solid-state structures are correlated with physical and chemical properties of the materials. The emphasis is on how the material properties and functions can be linked to applications and devices, such as sensors and optoelectronics, operating under ambient and non-ambient conditions. The book also provides a comprehensive and detailed analysis of the factors that cause metal complexes to form with specific molecular and crystal structures, and how the crystal structures relate to the range of intermolecular interactions present within the systems. Synthetic and crystal engineering approaches are used to rationalise the structures. There is analysis of the pros and cons of the state-of-the-art methodologies used in structure analysis, and outlines what the limitations of the techniques are. The significance of structural studies under non-ambient conditions is also highlighted along with how these studies are related to the solid-state properties of the materials explained. Details of important classes of molecular complexes are provided, and the nature of the bonding within them explained. The Structural Chemistry of Metal Complexes in the Solid State is written primarily for inorganic and materials chemistry students, from 3rd and 4th year undergraduates and masters students through to graduate students, postdoctoral researchers, and academics.

  • Introduction to Computational Electrochemistry

    Modelling Methods and Applications in Interfacial Phenomena, Electrocatalysis, and Energy Storage
    • 1st Edition
    • Hyungjun Kim + 2 more
    • English
    Introduction to Computational Electrochemistry: Modelling Methods and Applications in Interfacial Phenomena, Electrocatalysis, and Energy Storage addresses the various methodologies and intricate processes involved in electrochemical energy interconversion. Recent advancements in incorporating both the electronic responses of electrodes and the molecular dynamic responses of electrolytes are highlighted, thus enabling a deeper understanding of the physicochemical processes occurring at electrode-electrolyt... interfaces. The book also introduces applications of modern computational chemistry to various electrochemical systems, including electrocatalytic systems for efficient energy conversion and energy storage systems such as batteries and supercapacitors. Emphasis is placed on state-of-the-art multiscale approaches for the advanced simulation of electrochemical interfaces.By presenting case studies that illustrate underlying mechanisms, explaining experimental observations, and guiding the design of improved systems, the book shows how computational electrochemistry increasingly interplays with experiments in the field of electrochemistry. This book aims to help pave the way for near-future developments that will unravel the atomic details of electrochemical interfaces and foster the growth of non-conventional methodological approaches.

  • Electroluminescence in Inorganic and Organic Materials

    Fundamentals to Applications
    • 1st Edition
    • Sanjay J. Dhoble + 4 more
    • English
    Electroluminescence in Inorganic and Organic Materials: Fundamentals to Applications provides a comprehensive exploration of electroluminescence, from its fundamental principles to the latest advances in organic and inorganic phosphor materials. Bridging the gap between foundational science and real-world applications, it provides in-depth coverage of materials synthesis, device fabrication, and the optical properties that drive innovation in lighting, displays, and sensing. With a clear focus on the challenges and opportunities in developing next-generation electroluminescent devices, this book equips researchers with the knowledge and tools needed to enhance efficiency, color quality, and application diversity. It provides vital information for optimizing material properties, troubleshooting device performance, and understanding the interplay between structure and function.

  • Phase Equilibrium Engineering

    • 2nd Edition
    • Volume 13
    • Esteban Alberto Brignole + 1 more
    • English
    Phase Equilibrium Engineering, Second Edition, Volume Thirteen offers a comprehensive study on the application of phase equilibrium tools for chemical process development. This updated edition shifts the focus from computing phase equilibria using thermodynamic relationships to designing and controlling phase conditions essential for various processes. The book emphasizes thermodynamic modeling of mixtures crucial for process synthesis, simulation, design, and optimization, providing updated chapters, new sections, case studies, and additional chapters based on the latest experimental work. The book delves into the relationship between mixture molecular properties, the selection of thermodynamic models, and applicable process technologies. It includes a classification of mixtures, separation processes, thermodynamic models, and technologies to guide engineers. The phase conditions required for reacting systems at subcritical and supercritical conditions are studied. The four cardinal points of phase equilibrium engineering—chemical plant/process, laboratory, phase equilibria modeling, and simulation—are harmonized to improve the design and operation of chemical processes.

  • A Beginner's Guide to Computational Chemistry

    Methods and Applications
    • 1st Edition
    • John M. Galbraith + 1 more
    • English
    A Beginner's Guide to Computational Chemistry: Methods and Applications provides a basic discussion of computer functionality through operating systems, system administration, and programming followed by a look at key computational methods for electronic structure methods and molecular mechanics, hybrid methods, and solid-state materials. For each topic, essential non-mathematical information is provided so readers can immediately begin to effectively use computational chemistry software. Sections quickly present essential information regarding the fundamental approaches and applications in a down to earth and uncluttered manner.This book is ideal for is upper level undergraduate and entry level graduate students completely new to the field of computational chemistry, and those with little background knowledge. It is well-suited to entry level courses at this level.

  • Metamorphosis of Computational Chemistry Driven by Artificial Intelligence and Industry 5.0

    • 1st Edition
    • Garikapati Narahari Sastry + 3 more
    • English
    Metamorphosis of Computational Chemistry Driven by Artificial Intelligence and Industry 5.0 explores the cutting-edge synergy among Computational Chemistry, Artificial Intelligence (AI), and the emerging paradigm of Industry 5.0. The book offers a comprehensive, introductory overview of how AI-driven techniques are revolutionizing the field of computational chemistry and transforming industries. Readers will explore the convergence of AI algorithms, big data analytics, and advanced computational methods such as Natural language Processing, Image Processing, and Machine Learning in the context of chemical research and industrial processes. The book also discusses how AI is accelerating Computational Chemistry, Materials Science, and Chemical Engineering by automating complex calculations, predicting molecular properties, and optimizing chemical processes. Furthermore, it provides a deep dive into the concept of Industry 5.0, which envisions a new era of manufacturing characterized by human-robot collaboration, intelligent factories, and decentralized production systems. The book illustrates how AI and Computational Chemistry play pivotal roles in realizing the vision of Industry 5.0 by optimizing manufacturing processes, quality control, and sustainability efforts.

  • Molecular Electronic Structure

    • 1st Edition
    • Volume 95
    • English

  • Structural Biology of Amyloid Fibrils

    • 1st Edition
    • Vijay Kumar + 1 more
    • English
    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

    • 1st Edition
    • Volume 70
    • English
    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.

  • Electrochemical Pathways for Sustainable Energy and Resource Recovery

    • 1st Edition
    • Vincent Gomes + 1 more
    • English
    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.

  • Unveiling the Atom and Its Nucleus

    Discoveries, Insights, and Understanding
    • 1st Edition
    • Michael F. L'Annunziata
    • English
    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 describes a dichotomy in the application of atomic energy that includes current advances in vital applications such as nuclear medicine and nuclear energy upon which we depend dearly and the current proliferation of nuclear weapons that threaten our continued existence.

  • Lattice Dynamics of Molecular Crystals and Weak Chemical Interactions

    Investigation using Raman Spectroscopy Methods
    • 1st Edition
    • Boris Kolesov
    • English
    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

    • 1st Edition
    • Wendy A. Brown + 2 more
    • English
    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 Supercritical Fluids

    A Spreadsheet-Based Approach
    • 2nd Edition
    • Richard L. Smith + 2 more
    • English
    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.

  • Nucleation

    Basic Theory with Applications
    • 2nd Edition
    • Dimo Kashchiev
    • English
    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.

  • Introduction to Analytical Voltammetry

    From the Fundamentals to the State-of-the-Art
    • 1st Edition
    • Robert Crapnell + 2 more
    • English
    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.

  • Cheminformatics with Python

    • 1st Edition
    • Zhimin Zhang + 2 more
    • English
    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.

  • Lithium Battery Design

    Resources, Chemistry, and Recycling
    • 2nd Edition
    • Alexandre Chagnes + 1 more
    • English
    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.

  • Handbook on the Physics and Chemistry of Rare Earths

    Including Actinides
    • 1st Edition
    • Volume 69
    • English
    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.

  • Condensed Matter Structural Chemistry

    • 1st Edition
    • Ruren Xu + 3 more
    • English
    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

    • 2nd Edition
    • Eric J. Mittemeijer + 1 more
    • English
    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
    • 1st Edition
    • Majdi Hochlaf + 1 more
    • English
    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

    • 1st Edition
    • Volume 94
    • English
    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.

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

    • 1st Edition
    • Volume 93
    • English
    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
    • 1st Edition
    • Volume 68
    • English
    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

    • 1st Edition
    • Paola Carbone + 1 more
    • English
    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
    • 1st Edition
    • Volume 25
    • Aleksey E. Kuznetsov
    • English
    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
    • 1st Edition
    • Dipak Kumar Mandal
    • English
    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
    • 1st Edition
    • Luis A. Rivera-Rivera + 1 more
    • English
    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

    • 1st Edition
    • Volume 92
    • English
    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
    • 1st Edition
    • Volume 24
    • Sławomir Janusz Grabowski
    • English
    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
    • 1st Edition
    • Volume 67
    • English
    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

    • 1st Edition
    • Volume 91
    • English
    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

    • 1st Edition
    • Tariq Altalhi + 3 more
    • English
    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
    • 1st Edition
    • Volume 39
    • Andrei S. Dukhin + 1 more
    • English
    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

    • 1st Edition
    • Michele Cascella + 1 more
    • English
    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
    • 1st Edition
    • Eduardo Cattaneo + 2 more
    • English
    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
    • 1st Edition
    • Vivek Kumar Singh
    • English
    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
    • 3rd Edition
    • Timothy J Mason + 1 more
    • English
    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

    • 1st Edition
    • Volume 3
    • English
    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

    • 1st Edition
    • Volume 66
    • 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.

  • Encyclopedia of Electrochemical Power Sources

    • 2nd Edition
    • Jürgen Garche
    • English
    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
    • 1st Edition
    • 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
    • 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
    • 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
    • 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
    • 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
    • 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+.

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