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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.

  • 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.

  • 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.

  • Density Functional Theory

    Current Trends and Applications
    • 1st Edition
    • Volume 25
    • Aleksey E. Kuznetsov
    • English
    Density Functional Theory: Current Trends and Applications first examines the foundational knowledge surrounding DFT, examining some of its key concepts, such as the Thomas–Fermi model and the Hohenberg–Kohn–Sham theory; looking at the wealth of exchange–correlation functionals; and the advantages and disadvantages of DFT compared to the MO (molecular orbital ) theory and other methods, before exploring the areas of future DFT development. The second section then examines the practical methods and approaches for DFT, looking at the types of density functionals, such as LSDA (local spin-density approximation), GGA (generalized gradient approximation), and meta-GGA functionals; hybrid functionals; DFTB (density functional tight binding) methods; dispersion-corrected functionals; time-dependent DFT; and the plane-wave approach. It also looks at the relationships between DFT and ab initio molecular dynamics and the QM/MM (quantum mechanics/molecular mechanics) approach.This book is designed for graduate- and postgraduate-level students and postdoctoral researchers principally studying computational and physical chemistry, who want to obtain an up-to-date overview and understanding of density functional and its applications.

  • Molecular Orbital Theory and Frontier Orbitals for Organic Chemistry

    A Practical Guide
    • 1st Edition
    • Dipak Kumar Mandal
    • English
    Molecular Orbital Theory and Frontier Orbitals for Organic Chemistry: A Practical Guide is a crucial text for students of organic chemistry. This book provides simple, yet quantifiable explanations based on molecular orbital-based reasoning. It seeks to deepen the reader's understanding of long-standing concepts in MO theory, while also formulating new ones through perturbation molecular orbital theory. Written for undergraduates, graduates, and researchers, the book includes many problems with detailed solutions, allowing readers to test their knowledge as they progress through each chapter.The book emphasizes a practical and pedagogical approach, perfected through the authors' extensive teaching experience. It is ideal for those wishing to gain a thorough understanding of molecular orbital theory, from students to seasoned chemists. The text aims to be distinct in its methodology, making it accessible to a wide audience. The inclusion of in-chapter problems helps reinforce learning, ensuring that readers can immediately apply what they have learned. This book serves as an indispensable resource for anyone seeking to master this fundamental aspect of organic chemistry.

  • Canonical Approaches to Interatomic Interactions

    Theory and Applications
    • 1st Edition
    • Luis A. Rivera-Rivera + 1 more
    • English
    Typical pathways for modelling interatomic interactions involve the plotting of potential energy against radial displacement, but such approaches can be computationally costly. Canonical Approaches to Interatomic Interactions: Theory and Applications provides an overview of the field and presents a replicable, novel force-based approach that demonstrates accurate and quantitative interrelations between weakly bound and strong covalently bound intermolecular interactions.Beginni... with an introduction to Potential Energy Surfaces (PES) and modern approaches in Part 1, Part 2 goes on to describe Canonical Approaches in detail, including methodologies and data to allow replication. Part 3 then goes on to outline some key applications, before future directions are discussed in Part 4.Sharing the insight of its progressive authors, Canonical Approaches to Interatomic Interactions: Theory and Applications is an informative guide for all those working with interatomic interactions and PES, including researchers in in chemical kinetics and bonding, molecular mechanics, quantum chemistry and molecular modelling.

  • A Snapshot of Molecular Electronic Structure Theory and its Applications

    • 1st Edition
    • Volume 92
    • English
    A Snapshot of Molecular Electronic Structure Theory and its Applications, Volume 92 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters on topics such as Polynomial expression of variable precision of molecular integrals for orbital exponents and atomic distances over STO, A first step towards the development of exchange-correlation functionals from X-ray diffraction data, Quantum Mechanical Insights into the Properties of Graphene-like Zinc Oxide (g-ZnO), Theoretical study of structural aspects and interactions between Ederavone and Cucurbit(7)uril, Time dependent potential models for atomic spectroscopy in atmospheric plasmas, and much more.Additional chapters cover Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential, Massively Lockstep-Parallel Algorithms for Full-Isomerspace Geometry Optimization, A Comprehensive Investigation of the Dirac-like Equation. A case study hydrogen-like atomic and molecular systems, Many-Body Expansion of systems from Hydrogen bonded systems to Light Nuclear Systems, and more.

  • Theoretical and Physical Chemistry of Triel Bonding

    Properties, Mechanisms, and Catalysis
    • 1st Edition
    • Volume 24
    • SÅ‚awomir Janusz Grabowski
    • English
    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.

  • Handbook on the Physics and Chemistry of Rare Earths

    Including Actinides
    • 1st Edition
    • Volume 67
    • English
    Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 67 highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Updates in this new release include Emerging trends in the design and potential applications of luminescent lanthanide coordination complexes for photodynamic therapy, Deciphering crystal field splitting of lanthanide ions using magnetism, luminescence and ab initio calculations: a friendly discussion between van Vleck and Boltzmann, The Heavy Rare Earths' Supply Chain, and more.

  • Recent Developments of Molecular Electronic Structure Theory

    • 1st Edition
    • Volume 91
    • English
    New Insights into Molecular Electronic Structure Theory, Volume 91 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors.

  • Electrochemistry of Organic and Organometallic Compounds

    • 1st Edition
    • Tariq Altalhi + 3 more
    • English
    Electrochemistry of Organic and Organometallic Compounds is a comprehensive and up-to-date resource for researchers, practitioners, and students in the field of electrochemistry, organic chemistry, and organometallic chemistry. The book addresses growing interest in the use of electrochemical methods for the synthesis, characterization, and functionalization of organic and organometallic compounds. It provides the principles and applications of electrochemistry in the context of organic and organometallic compounds, covering topics such as electrochemical synthesis and functionalization, characterization techniques, and applications in areas such as energy storage and catalysis.Sections provide practical examples, guidance, and the tools and knowledge needed to effectively use electrochemical methods for the synthesis and modification of organic and organometallic compounds. The book includes the latest advances in electrochemistry, how to apply these to the synthesis and modification of organic and organometallic compounds, as well as practical guidance on the use of electrochemical techniques.

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