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Books in Physical and theoretical chemistry

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11-20 of 555 results in All results

Chemical Theory and Multiscale Simulation in Biomolecules

  • 1st Edition
  • March 28, 2024
  • Guohui Li
  • English
  • Paperback
    9 7 8 - 0 - 3 2 3 - 9 5 9 1 7 - 9
  • eBook
    9 7 8 - 0 - 3 2 3 - 9 5 9 1 8 - 6
Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies helps readers understand what simulation is, what information modeling of biomolecules can provide, and how to compare this information with experiments. Beginning with an introduction to computational theory for modeling, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part Two further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part Three then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications. This book is a practical guide for new learners, supporting them in learning and applying molecular modeling in practice, whilst also providing more experienced readers with the knowledge needed to gain a deep understanding of the theoretical background behind key methods.

Quantum Chemistry Methods for Oncological Drugs

  • 1st Edition
  • February 28, 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/computational 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.

Advances in Quantum Chemistry

  • 1st Edition
  • Volume 89
  • January 19, 2024
  • Erkki J. Brändas
  • English
  • Hardback
    9 7 8 - 0 - 4 4 3 - 2 4 1 2 1 - 5
  • eBook
    9 7 8 - 0 - 4 4 3 - 2 4 1 2 2 - 2
Advances in Quantum Chemistry, Volume 89 highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Updates in this release include Scattering of e± with Al, Ni, Cu, Ag, Pt, and Au atoms including the relativistic effects at 1 eV ≤ Ei ≤ 1 MeV, Chirped Pulse Control of Raman Coherence in Atoms and Molecules, and The Quantum Mechanical Non-adiabatic coupling Term as friction in the formation of DH2+.

High-Pressure Fluid Phase Equilibria

  • 2nd Edition
  • Volume 2
  • December 1, 2023
  • Ulrich K Deiters + 1 more
  • English
  • Paperback
    9 7 8 - 0 - 4 4 3 - 1 3 2 8 0 - 3
  • eBook
    9 7 8 - 0 - 4 4 3 - 1 3 2 8 1 - 0
High pressures play a more and more important role in modern technology. Examples are the supercritical fluid extraction of medical drugs and dyes from biological material, the handling of compressed or liquefied gases (including natural gas or hydrogen), the operation of modern thermal power plants, and various technical processes for controlled particle formation. High-Pressure Fluid Phase Equilibria, Second Edition enables understanding of the complicated phase behavior that fluid or fluid mixtures (liquids, gases, or supercritical phases) can exhibit at elevated pressures. The underlying thermodynamic equations are explained, and robust algorithms for the computation of such equilibria (including solid–fluid equilibria) are proposed.Since the publication of the first edition of this book, there have been many new developments, for instance, differential equation methods for the computation of phase equilibria, accurate numerical differentiation, and high-precision equations of state (e.g., the GERG model). Moreover, more detail and explanation has been added on important topics that were only briefly examined in the original book to better assist the reader, such as expansion processes and chemical reactions).The book remains invaluable as a single resource for grasping the intricacies of fluid phase behavior. It enables the readers to write or improve their own computer programs for the calculation of phase equilibria. It will appeal to graduate students of chemical engineering and university research staff involved in chemical engineering of supercritical fluids or the physical chemistry of fluids; the book can also serve as the basis of lectures or advanced students’ seminars.

Handbook on the Physics and Chemistry of Rare Earths

  • 1st Edition
  • Volume 64
  • November 21, 2023
  • Jean-Claude G. Bunzli + 1 more
  • English
  • Hardback
    9 7 8 - 0 - 4 4 3 - 1 9 3 7 4 - 3
  • eBook
    9 7 8 - 0 - 4 4 3 - 1 9 3 7 5 - 0
Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 64, the latest release in this continuous series that covers all aspects of rare earth science, including chemistry, life sciences, materials science and physics, presents interesting chapters on a variety of topics, with this release including sections on Structure and properties of Ln2M3Ge5 compounds, Giant magnetocaloric effect materials, Lanthanide-based single-molecule magnets, and Magnetic Refrigeration with Lanthanide-Based Materials.

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.Computational 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.

The Kirkwood-Buff Theory of Solutions

  • 1st Edition
  • October 1, 2023
  • Arieh Ben-Naim
  • English
  • Paperback
    9 7 8 - 0 - 4 4 3 - 2 1 9 1 5 - 3
  • eBook
    9 7 8 - 0 - 4 4 3 - 2 1 9 1 6 - 0
The Kirkwood-Buff Theory of Solutions: With Selected Applications to Solvation and Proteins presents the Kirkwood-Buff (KB) Theory of solution in a simple and didactic manner, making it understandable to those with minimal background in thermodynamics. Aside from the fact that the KB Theory may be the most important and useful theory of solutions, it is also the most general theory that can be applied to all possible solutions, including aqueous solutions of proteins and nucleic acids. Introductory chapters give readers grounding in the necessary chemical thermodynamics and statistical mechanics, but then move to a systematic derivation of Kirkwood-Buff theory and its inversion. Originally published in 1951, the KB theory was dormant for over 20 years. It became extremely useful after the publication of the "Inversion of the KB theory" by the author Arieh Ben-Naim in 1978. The book explains all necessary concepts in statistical mechanics featured in the theory in a simple and intuitive way. Researchers will find the theory useful in solving any problem in mixtures or solutions in any phase. Some examples of applications of the KB theory, to water, aqueous solutions, protein folding, and self-association of proteins, are provided in the book.

Advanced Materials for Electrochemical Devices

  • 1st Edition
  • September 19, 2023
  • Hao Huang
  • English
  • Paperback
    9 7 8 - 0 - 4 4 3 - 1 3 4 8 8 - 3
  • eBook
    9 7 8 - 0 - 4 4 3 - 1 3 4 8 9 - 0
Advanced Materials for Electrochemical Devices discusses the electrochemical basis and application research of various advanced materials of electrochemical devices in the most fundamental perspectives of thermodynamic properties and dynamic behaviors starting from the perspective of material preparation methods. More importantly, the latest scientific research results for each kind of advanced material are also combined to further understand the nature of the materials. Finally, the prediction and evaluation of battery performances as well as the application technologies of various devices are summarized. This book is divided into four parts to comprehensively and systematically describe the related contents of energy storage materials: Preparation and Electrochemical Fundamentals of Energy Storage Materials (Part I), Electrode Materials of Electrochemical Devices (Part II), Electrolyte and Separator Materials of Electrochemical Devices (Part III), Performance Prediction and Application Technology of Electrochemical Devices (Part IV).

Molecular Simulation of Fluids

  • 2nd Edition
  • September 1, 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.

Nanochemistry

  • 1st Edition
  • August 4, 2023
  • Anna Klinkova + 1 more
  • English
  • Paperback
    9 7 8 - 0 - 4 4 3 - 2 1 4 4 7 - 9
  • eBook
    9 7 8 - 0 - 4 4 3 - 2 1 4 4 8 - 6
Nanochemistry: Chemistry of Nanoparticle Formation and Interactions provides an overview of the chemistry aspects of nanoparticle science, including nanoparticle synthesis, chemical properties, stability, applications and self-assembly behavior. The critical concepts discussed in this book represent the necessary toolbox for enabling the rational design of nanoparticle-based materials for target applications. After an introduction to standard analytical techniques used for nanoparticle characterization, four separate chapters cover inorganic, organic, polymer nanoparticles, and carbon nanostructures to highlight the synthetic protocols, structural intricacies, and chemical properties specific to each of these material classes. Finally, physicochemical phenomena governing self-assembly behavior of nanoparticles are also discussed in detail separately. This book is intended for senior undergraduate, graduate and postgraduate students and research scientists in nanoscience and nanotechnology, material science, chemistry, physics, biomedical sciences and relevant engineering fields that want to develop a deeper understanding of the governing chemical principles on the nanoscale.

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