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Books in Physical and theoretical chemistry

Our portfolio covers quantum chemistry, molecular dynamics, spectroscopy, and thermodynamics. Featuring state-of-the-art theoretical models and experimental techniques, these resources support researchers and students in understanding molecular behavior and predicting chemical phenomena. Emphasizing computational advances and interdisciplinary insights, the titles address fundamental questions and innovative applications in energy, materials, and nanotechnology.

  • 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.

  • Advances in Ferric Oxide- and Zinc Oxide-Based Photocatalysis

    • 1st Edition
    • Athira Krishnan + 5 more
    • English
    Advances in Ferric Oxide- and Zinc Oxide-Based Photocatalysis stands as a comprehensive resource for researchers aiming to unlock the full potential of ferric oxide and zinc oxide in photocatalytic applications. This book offers critical insights for those new to the field or seeking to broaden their understanding, clearly explaining how these oxides can be deployed across diverse settings. By systematically covering both established and emerging uses, it bridges the knowledge gap and provides readers with the foundational principles and advanced developments necessary to advance research and innovation in photocatalysis involving these promising materials.The book draws on important studies, illustrating their significance, emphasizing their high activity, ready availability, and notable stability—attributes that contribute to their growing prominence in various photocatalytic roles. Furthermore, the authors synthesize both fundamental concepts and recent advancements in a logical, organized manner, with a particular focus on the structural and property-related basics of these selected photocatalysts, ensuring readers gain a thorough and systematic understanding.

  • Elementary Kinetic Modelling in Catalytic Reaction Engineering

    • 1st Edition
    • Joris W. Thybaut + 5 more
    • English
    Elementary Kinetic Modelling in Catalytic Reaction Engineering is a practical focused text that brings together the relevant basics for reaction engineering and shows their applications to a wide variety of examples, whilst looking at the intrinsic kinetics data acquisition, reaction mechanism elucidation, elementary step-based modelling and model-based design and optimization involved.The book aims at spanning the entire process from acquisition of the relevant data in dedicated experimental set-ups, over the proper treatment of the data and the corresponding interpretation up to the quantification of the gained understanding in a model. The latter aspect allows the reader to challenge the interpretation made of the data and design subsequent experiments or improve the interpretation/model formulation. The coverage is not just limited to the generic (theoretical) principles but will also carefully consider and explain their application to a variety of real-life applications including gas- and liquid-phase reactions, heterogeneously catalyzed reactions involving adsorption either in the Henry regime or at full saturation of the catalyst or combined homogeneous-heteroge... reactions.Elementary Kinetic Modelling in Catalytic Reaction Engineering is written primarily for graduate students and postdoc researchers in chemical engineering or applied industrial chemistry studying chemical reaction engineering and catalysis, as well as physical chemists studying kinetics.

  • Introduction to Computational Chemistry

    Methods and Applications
    • 1st Edition
    • John M. Galbraith + 1 more
    • English
    Introduction 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.

  • Introduction to Supercritical Fluids

    A Spreadsheet-Based Approach
    • 2nd Edition
    • Richard L. Smith + 2 more
    • English
    Introduction to Supercritical Fluids: A Spreadsheet-Based Approach, Second Edition provides an accessible overview of elementary supercritical fluid processes (including extraction, particle formation, 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. P Part II takes a practical approach and addresses the thermodynamic framework, equations of state, fluid phase equilibria, heat and mass transfer (newly added), chemical equilibria and also reaction kinetics (newly added) 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.

  • Adsorption by Powders and Porous Solids

    Principles, Methodology, and Applications
    • 3rd Edition
    • Jean Rouquerol + 7 more
    • English
    Adsorption by Powders and Porous Solids: Principles, Methodology, and Applications, Third Edition provides a comprehensive treatment of all aspects of adsorption at both the gas/solid interface and the liquid/solid interface, while also covering the application aspects of adsorption. The book gives an introductory review of the various theoretical and practical aspects of adsorption by powders and porous solids with reference to advanced techniques and applications (including separation of industrial gases and pollution control, catalysis, gas storage) involving materials of technological importance. It is primarily written for advanced undergraduates, postgraduates, lecturers, researchers, and practitioners in physical chemistry, materials science, surface science, and chemical engineering.The book's primary aim is to meet the needs of students and non-specialists who are new to surface science or who wish to use the advanced techniques now available for the determination of surface area, pore size and surface characterization. In addition, for this fully updated third edition, a critical account is given of the most recent work on the adsorptive properties of activated carbons, oxides, clays, zeolites, and MOF’s.

  • 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.

  • 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.

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