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Books in Computational chemistry

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    • 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.

    • 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.

    • 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.

    • 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.

    • Theoretical and Physical Chemistry of Triel Bonding

      • 1st Edition
      • Volume 24
      • September 18, 2025
      • Sławomir Janusz Grabowski
      • English
      • Paperback
        9 7 8 0 4 4 3 3 3 4 0 3 0
      • eBook
        9 7 8 0 4 4 3 3 3 4 0 4 7
      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.

    • Quantum Chemistry Methods for Oncological Drugs

      • 1st Edition
      • February 29, 2024
      • Eudenilson L. Albuquerque
      • English
      • Paperback
        9 7 8 0 4 4 3 1 5 5 3 0 7
      • eBook
        9 7 8 0 4 4 3 1 5 5 3 1 4
      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.

    • Comprehensive Computational Chemistry

      • 1st Edition
      • October 19, 2023
      • Russell J. Boyd + 1 more
      • English
      • Hardback
        9 7 8 0 1 2 8 2 1 9 7 8 2
      • eBook
        9 7 8 0 1 2 8 2 3 2 5 6 9
      Comprehensive Computational Chemistry stands as an authoritative publication, comprising over 150 chapters that encompass the entire spectrum of the field. It delves into the foundational principles of theoretical methods, the development of algorithms and software packages, and their extensive applications in various domains, including atmospheric chemistry, biochemistry, materials science, and medicinal chemistry.Edited by a team of world-renowned scientists, this four-volume set covers everything from the theoretical foundations of quantum chemistry to the intricacies of modeling chemical reactions, exploring excited electronic states, and delving into the dynamics of molecular systems. It also sheds light on the critical role of computational chemistry in understanding and designing highly specific and efficient catalysts for various applications.Whether you are entering the field, an accomplished scientist, or an ambitious undergraduate student, "Comprehensive Computational Chemistry" is an invaluable resource for navigating the ever-evolving landscape of computational chemistry.Computatio... chemistry is a rapidly evolving discipline with growing relevance in various scientific domains. This groundbreaking reference resource is poised to shape the trajectory of the field and push its boundaries into uncharted territories.

    • Molecular Simulation of Fluids

      • 2nd Edition
      • September 16, 2023
      • Richard J. Sadus
      • English
      • Paperback
        9 7 8 0 3 2 3 8 5 3 9 8 9
      • eBook
        9 7 8 0 3 2 3 9 1 0 5 5 2
      Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids.

    • Understanding Molecular Simulation

      • 3rd Edition
      • July 13, 2023
      • Daan Frenkel + 1 more
      • English
      • Paperback
        9 7 8 0 3 2 3 9 0 2 9 2 2
      • eBook
        9 7 8 0 3 2 3 9 1 3 1 8 8
      Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanic... perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition’s publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed.