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Books in Computational chemistry

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    • 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 is becoming an essential component of the experimental chemist’s toolkit. Computational simulations are now routinely included in experimental reports of reaction mechanisms, catalysis, NMR structure assignments, photochemistry emission, and more. Chemists at a broad range of institutions can now access high-performance computing hardware and open source and commercial software. Because of this, training is the most significant barrier to broad adoption of computational chemistry. While there are many very good training resources available to computational chemistry specialists, few resources support the nonspecialist. Computational Chemistry for Experimentalists: A Nonspecialist's Guide to Practical and Predictive Simulations is designed to lower this barrier. The text builds on the core chemical concepts of molecular structure, bonding, hybridization, and reactivity, transforming this core knowledge into a working knowledge of computational chemistry. These concepts are familiar to all chemists regardless of specialization. A modular structure is utilized to aid understanding; six core modules provide the basics of electronic structure theory and molecular dynamics. Ten experimental modules give details on simulating specific experimental techniques of interest to specific readers: reaction mechanisms, proton NMR, UV/vis, band structures, XPS, organometallic chemistry, and more. Each module is paired with online video tutorials, demonstrating the basic ideas using specific open-source & commercial software packages. Continued updating of these video tutorials provides a rich source of real-world-hands-on training materials complementing the text. The book provides straightforward, project-based introductions to computational chemistry, designed to build on the core chemical concepts shared by the target audience, aim to be a valuable contribution to the chemical literature. This book is written for chemists with a good grounding in organic and general chemistry who are at emerging research institutions and small and medium-sized businesses and seeking to incorporate computation into their research but whom are not primarily computational chemists. This includes mid-career chemistry professionals, as well as research teams including undergraduate, graduate, and early-career chemists.

    • 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
      Handbook of Electronic Structure Theory 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 which are poorly covered in existing, largely outdated book literature. This handbook is designed with early career researcher learning in mind by aiming to provide a careful, structured, coherent, measured, and incremental presentation of the subject matter as well as appropriate problems and worked tutorial examples. Elements like summary boxes, worked examples, and downloadable data sets make this a holistic guide to the topic for learners from different backgrounds who require a deeper understanding of electronic structure theory.Part I one of the book focuses on the critical core theories, before Part II moves on to some of the most important recent developments and their potential future directions, including key topics such as the electronic excited states and the harnessing of machine learning. Finally, Part III then collects a range of key case study examples of applications such as for biomolecules, in spectroscopy, or for use in catalysis amongst others.Handbook of Electronic Structure Theory 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. The book will also have significant relevance to those studying and teaching in the adjacent fields of computational physics, materials science, and astrochemistry, who are making use of electronic structure methods. It is also likely to be of interest to chemists working on designing new materials and compounds targeting industrial and environmental applications such as catalysis, energy harvesting or green chemistry.

    • Theoretical and Physical Chemistry of Triel Bonding

      • 1st Edition
      • Volume 24
      • September 26, 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.

    • 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.

    • 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.

    • Gas-Particle and Granular Flow Systems

      • 1st Edition
      • October 22, 2019
      • Nan Gui + 3 more
      • English
      • Paperback
        9 7 8 0 1 2 8 1 6 3 9 8 6
      • eBook
        9 7 8 0 1 2 8 1 6 3 9 9 3
      Gas-Particle and Granular Flow Systems: Coupled Numerical Methods and Applications breaks down complexities, details numerical methods (including basic theory, modeling and techniques in programming), and provides researchers with an introduction and starting point to each of the disciplines involved. As the modeling of gas-particle and granular flow systems is an emerging interdisciplinary field of study involving mathematics, numerical methods, computational science, and mechanical, chemical and nuclear engineering, this book provides an ideal resource for new researchers who are often intimidated by the complexities of fluid-particle, particle-particle, and particle-wall interactions in many disciplines.

    • Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

      • 1st Edition
      • Volume 76
      • January 3, 2018
      • English
      • Hardback
        9 7 8 0 1 2 8 1 3 0 0 2 5
      • eBook
        9 7 8 0 1 2 8 1 3 0 0 3 2
      Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules, Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more.

    • Theory and Practice of MO Calculations on Organic Molecules

      • 1st Edition
      • June 23, 2016
      • I.G. Csizmadia
      • English
      • Paperback
        9 7 8 1 4 8 3 1 0 7 2 0 2
      • eBook
        9 7 8 1 4 8 3 1 0 0 8 6 9
      Progress in Theoretical Organic Chemistry, Volume I: Theory and Practice of MO Calculations on Organic Molecules covers the theories, models, and applications of MO calculations. The book is comprised of 15 chapters that are organized into five sections. The first section provides an introductory discourse. The second section covers the theory of closed electronic shells, while the third section tackles the theory of open electronic shells. The practical aspects of MO computations and the formalisms of Roothaan’s SCF theories are also presented in the book. The text will be of great interest to organic chemists whose work involves the utilization of MO calculations on organic molecules.