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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.

BooksJournals

    • 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.

    • Enhanced Sampling Methods for Molecular Dynamics

      Algorithms, Implementations, and Applications
      • 1st Edition
      • Ron Elber
      • English
      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 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 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.

    • 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 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.

    • Handbook of Electronic Structure Theory

      Methods and Applications
      • 1st Edition
      • Majdi Hochlaf + 1 more
      • English
      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

      A Nonspecialist's Guide to Practical and Predictive Simulations
      • 1st Edition
      • Benjamin G. Janesko
      • English
      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.

    • 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.

    • 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.

    • 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.

    • 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.

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