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Books in Physical and theoretical chemistry

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    • Elementary Kinetic Modelling in Catalytic Reaction Engineering

      • 1st Edition
      • May 1, 2026
      • Joris W. Thybaut + 5 more
      • English
      • Paperback
        9 7 8 0 4 4 3 2 4 0 3 2 4
      • eBook
        9 7 8 0 4 4 3 2 4 0 3 3 1
      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.

    • Cheminformatics with Python

      • 1st Edition
      • May 1, 2026
      • Zhimin Zhang + 2 more
      • English
      • Paperback
        9 7 8 0 4 4 3 2 9 1 8 6 9
      • eBook
        9 7 8 0 4 4 3 2 9 1 8 7 6
      Machine learning and deep learning have now been widely used in cheminformatics, and programming skills are becoming a must for most chemists. Python has become an invaluable and highly popular open-source programming language that is ideally suited for data analysis and artificial intelligence in the field. Cheminformatics with Python provides a ground-up, practical introduction that will help the reader make effective use of the software, demonstrating how to use Python to write efficient cheminformatics programs and how to apply it to solve practical chemical problems. The book contains four main parts: programming, data, methods, and applications. In the programming section, a brief introduction to Python language and related scientific computing, cheminformatics, machine learning, and deep learning packages is provided, building knowledge from the ground up. In the data section, a systematic study of the representation of instrumental data, representation of molecular structures, and common chemical databases is given. In the methods section, analytical signal processing, multivariate calibration, multivariate resolution, classical machine learning, and deep learning methods are introduced in detail. The application section then looks at case studies of successful applications of cheminformatics in analytical chemistry, metabolomics, drug discovery, materials science, and other research areas which are demonstrated in detail. Finally, in the supporting appendix section, the necessary mathematical, statistical, and information theory-related theories in the main text are provided, and practical tips such as code editors and source code management are also included. Online coding materials on GitHub and an individual Jupyter notebook for each chapter further support practical learning. Cheminformatics with Python is written primarily for senior undergraduate students, graduate students, post-docs, and professors primarily in the field of computational and analytical chemistry who are harnessing AI, as well as those in medicinal and biochemistry or materials science applying cheminformatics in drug discovery, materials design, or metabolomics research.

    • Enhanced Sampling Methods for Molecular Dynamics

      • 1st Edition
      • May 1, 2026
      • Ron Elber
      • English
      • Paperback
        9 7 8 0 4 4 3 3 2 8 2 2 0
      • eBook
        9 7 8 0 4 4 3 3 2 8 2 3 7
      Enhanced Sampling Methods for Molecular Dynamics: Algorithms, Implementations, and Applications provides a single introductory resource for understanding enhanced sampling techniques for molecular dynamics studies of equilibrium and kinetics, discussing the theory, algorithm, and implementation of techniques for equilibrium studies, such as Umbrella Sampling, Replica Exchange, Generalized Ensembles, and Metadynamics. A similar discussion of methodologies for enhanced sampling for kinetics then follows. Ron Elber considers exact and approximate approaches of enhanced sampling, their speed, rate of convergence, and accuracy. He examines the necessary inputs of these approaches, such as prior knowledge of the reaction coordinate (or several coarse variables). The chapters consider path integral formulation, Weighted Ensemble, Transition Path Sampling, and Milestoning. Finally, simple, detailed examples illustrate the enhancements and prepare the reader for their use in more complex systems. Enhanced Sampling Methods for Molecular Dynamics: Algorithms, Implementations, and Applications is written primarily for computational chemists and biochemists (graduate students and postdoctoral fellows) as well as computational and theoretical scientists who study molecular processes. Experimentalists in the biophysics and biochemistry fields, as well as practitioners in the drug and material design areas who use standard software tools to conduct MD simulations of their experimental systems will also find the book of interest.

    • Introduction to Computational Chemistry

      • 1st Edition
      • May 1, 2026
      • John M. Galbraith + 1 more
      • English
      • Paperback
        9 7 8 0 4 4 3 2 9 9 2 1 6
      • eBook
        9 7 8 0 4 4 3 2 9 9 2 2 3
      Introduction to Computational Chemistry: Methods and Applications provides a foundational, introductory overview of this critical and important field designed to give students a clear and supportive pathway. It is intended to be a non-mathematics heavy introduction to the methods used in computational chemistry, together with information about how HPC-style computers are set up and utilized for performing calculations. It also provides novel insight into the computational chemist mentality: sometimes, the way computational chemists operate can seem strange to someone not yet immersed in the field. The book starts with a basic discussion of computer functionality through operating systems, system administration, and programming followed by a look at the key computational methods for electronic structure methods and molecular mechanics, hybrid methods, and solid-state materials. For each subject, essential non-mathematical information is first provided so that the reader can immediately begin to effectively use computational chemistry software. This introductory material is followed by a section that provides more theoretical information and then references for the reader wishing to go much deeper. Often this type of book overloads the reader with too much information; this one is set up in such a way as to quickly present essential information regarding the fundamental approaches and applications of computational chemistry to beginners in a down to earth and uncluttered manner, while providing the means and resources for more advanced readers to explore further. Introduction to Computational Chemistry: Methods and Applications is written primarily for upper level undergraduate and entry level graduate students completely new to the field of computational chemistry, with little background knowledge; the book is well suited to entry level courses at this level.

    • Lithium Battery Design

      • 2nd Edition
      • May 1, 2026
      • Alexandre Chagnes + 1 more
      • English
      • Paperback
        9 7 8 0 4 4 3 4 0 6 1 2 6
      • eBook
        9 7 8 0 4 4 3 4 0 6 1 3 3
      Lithium Battery Design: Resources, Chemistry, and Recycling, Second Edition dives deep into the intricate world of lithium sustainability, production, and advanced battery technologies. This comprehensive guide serves as an essential resource for researchers and professionals engaged in lithium-ion technology and sustainability. It covers the 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 life cycle 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. This second edition of Lithium Battery Design: Resources, Chemistry, and Recycling is fully revised, updated and expanded, covering lithium resources, production processes, battery technologies, recycling methods, and perspectives, with a particular focus on improving sustainable lithium battery technologies and their environmental impact, and offering vital insights into the future of lithium-ion batteries and their role in a circular economy.

    • Thermochemical Surface Engineering of Steels

      • 2nd Edition
      • April 1, 2026
      • Eric J. Mittemeijer + 1 more
      • English
      • Paperback
        9 7 8 0 1 2 8 2 0 5 8 7 7
      • eBook
        9 7 8 0 1 2 8 2 0 6 0 7 2
      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 material presented in the first edition, now including a discussion of high temperature process for stainless steels as well as a new chapter on solution nitriding, as well as fully updating the current materials. The book is comprised of five parts, which take the reader from theory through to application. Part 1 presents foundational information regarding Thermodynamics; Part 2 discusses the requirements for improved fatigue resistance for materials exposed to thermochemical treatments. Parts 3 looks at nitriding, nitrocarburizing and carburizing, followed by a look at specific low temperature carburizing and nitriding; The book concludes with a discussion of various thermochemical surface engineering methods.

    • Introduction to Analytical Voltammetry

      • 1st Edition
      • April 1, 2026
      • Robert Crapnell + 2 more
      • English
      • Paperback
        9 7 8 0 4 4 3 3 6 6 1 1 6
      • eBook
        9 7 8 0 4 4 3 3 6 6 1 2 3
      Introduction to Analytical Voltammetry: From the Fundamentals to the State-of-the-Art offers an in-depth exploration of voltametric techniques in analytical chemistry, making it an essential resource for students and researchers alike. Starting with the basics of equilibrium electrochemistry, the Nernst Equation, and electrode kinetics, the book guides readers through foundational concepts and the interpretation of cyclic voltammetry data. It then expands into practical electroanalytical methodologies, detailing a range of voltametric and amperometry techniques, and providing thorough coverage of electrochemical sensors for various applications across scientific disciplines.Beyond foundational topics, the book highlights cutting-edge developments in electroanalytical voltammetry, including 2D material electrochemistry, forensic applications, Sono electroanalysis, wearable technology, and gas sensing. Chapters address environmental science, biosensors, circular economy, and additive manufacturing, with a timely focus on AI and machine learning’s emerging role in the field. Written for advanced undergraduate and graduate students, as well as professionals in chemistry, physics, materials science, and related areas, this text bridges fundamental theory and state-of-the-art innovation.

    • Introduction to Supercritical Fluids

      • 2nd Edition
      • March 1, 2026
      • Richard L. Smith + 2 more
      • English
      • Paperback
        9 7 8 0 4 4 3 1 3 7 4 3 3
      • eBook
        9 7 8 0 4 4 3 1 3 7 4 4 0
      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.

    • Handbook of Electronic Structure Theory

      • 1st Edition
      • March 1, 2026
      • Majdi Hochlaf + 1 more
      • English
      • Paperback
        9 7 8 0 4 4 3 2 6 5 9 6 9
      • eBook
        9 7 8 0 4 4 3 2 6 5 9 7 6
      The Handbook of Electronic Structure Theory: Methods and Applications serves as a comprehensive and up-to-date guide for anyone seeking to understand electronic structure theory and its applications. Tailored for early career researchers and students, the book provides clear explanations of foundational concepts, advanced computational techniques, and the practical relevance of these methods in contemporary scientific problems. Its incremental and structured approach, combined with worked examples and downloadable data sets, helps readers build confidence and expertise, regardless of their background in theoretical chemistry, computational physics, or related fields. Overall, it’s an essential resource for students, researchers, and professionals working across disciplines.In addition to its thorough coverage of core theories and computational strategies, the book stands out for its attention to modern challenges in electronic structure theory. It explores current developments, such as electronic excited states, the integration of machine learning, and applications in biomolecules, spectroscopy, and catalysis. Summary boxes and tutorial examples support learning, while the book’s relevance to industrial and environmental chemistry—including catalysis, energy harvesting, and green chemistry—makes it an invaluable reference.

    • Computational Chemistry for Experimentalists

      • 1st Edition
      • March 1, 2026
      • Benjamin G. Janesko
      • English
      • Paperback
        9 7 8 0 4 4 3 3 4 2 1 1 0
      • eBook
        9 7 8 0 4 4 3 3 4 2 1 2 7
      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.

Related subjects

Atomic and molecular structure

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Phase structure and relations

Photochemistry

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Surface chemistry

Theory of liquids and solutions

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