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Books in Physical and theoretical chemistry

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41-50 of 555 results in All results

Quantum Dots

  • 1st Edition
  • September 20, 2022
  • Rakshit Ameta + 2 more
  • English
  • Paperback
    9 7 8 - 0 - 1 2 - 8 2 4 1 5 3 - 0
  • eBook
    9 7 8 - 0 - 3 2 3 - 8 5 8 9 5 - 3
Quantum Dots: Fundamentals, Synthesis and Applications compiles key information, along with practical guidance on quantum dot synthesis and applications. Beginning with an introduction, Part One highlights such foundational knowledge as growth mechanisms, shape and composition, electrochemical properties, and production scale-up for quantum dots. Part Two goes on to provide practical guides to key chemical, physical and biological methods for the synthesis of quantum dots, with Part Three reviewing the application of quantum dots and a range of important use cases, including photocatalysis, energy cells and medical imaging. Drawing on the knowledge of its expert authors, this comprehensive book provides practical guidance for all those who already study, develop or use quantum dots in their work.

Quantum Chemistry in the Age of Machine Learning

  • 1st Edition
  • September 15, 2022
  • Pavlo O. Dral
  • English
  • Paperback
    9 7 8 - 0 - 3 2 3 - 9 0 0 4 9 - 2
  • eBook
    9 7 8 - 0 - 3 2 3 - 8 8 6 0 4 - 8
Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field.

Density Matrix Renormalization Group (DMRG)-based Approaches in Computational Chemistry

  • 1st Edition
  • August 21, 2022
  • Haibo Ma + 2 more
  • English
  • Paperback
    9 7 8 - 0 - 3 2 3 - 8 5 6 9 4 - 2
  • eBook
    9 7 8 - 0 - 3 2 3 - 8 5 6 9 5 - 9
Density Matrix Renormalization Group (DMRG)-based Approaches in Computational Chemistry outlines important theories and algorithms of DMRG-based approaches and explores their use in computational chemistry. Beginning with an introduction to DMRG and DMRG-based approaches, the book goes on to discuss the key theories and applications of DMRG, from DMRG for semi-empirical and ab-initio quantum chemistry, to DMRG in embedded environments, frequency spaces and quantum dynamics. Drawing on the experience of its expert authors, sections detail recent ideas and key developments, providing an up-to-date view of current developments in the field for students and researchers in quantum chemistry.

Rare-Earth-Activated Phosphors

  • 1st Edition
  • June 29, 2022
  • Vikas Dubey + 4 more
  • English
  • Paperback
    9 7 8 - 0 - 3 2 3 - 8 9 8 5 6 - 0
  • eBook
    9 7 8 - 0 - 3 2 3 - 8 8 6 0 5 - 5
Rare-Earth-Activated Phosphors: Chemistry and Applications outlines important fundamentals and properties and explores successful application that address key problems across the sciences. Sections introduce phosphors and luminescence, explore their properties, characteristics, synthesis and degradation and highlight key applications across telecommunications, lighting, electroluminescent devices, (bio-)analytical sensors, bio-imaging set-ups, drug delivery and sustainable energy devices. Drawing on the knowledge of an expert team of contributors, the book provides useful insight into successfully harnessing the properties of rare earth activated phosphors for a range of important applications.Rare-earth nano-phosphors offer an interesting array of characteristics, including sharp emission bands, exceptional optical damage thresholds, low toxicity, high selectivity and stability, and long luminescence lifetimes. Understanding these properties can help researchers effectively manipulate them for a range of important applications.

Organochalcogen Compounds

  • 1st Edition
  • May 17, 2022
  • Eder João Lenardão + 3 more
  • English
  • Paperback
    9 7 8 - 0 - 1 2 - 8 1 9 4 4 9 - 2
  • eBook
    9 7 8 - 0 - 1 2 - 8 1 9 4 5 0 - 8
Organochalcogen compounds reviews the state of the art in new green protocols involving organochalcogen compounds (Se, S, and Te), including the use of nonconventional reaction media, alternative solvents, and solvent-free protocols to prepare these important compounds. Bringing together several leading researchers in organochalcogen chemistry, it provides an authoritative overview of the current state of the field and compiles recent advances in methodologies for the application of green chemistry principles in compound development. These include the use of organochalcogen compounds as intermediates, catalysts, or target products across a range of applications. The recent developments outlined in in the book reflect the efforts of the researchers in this area to move toward a more sustainable chemistry, giving the book the dual benefit of highlighting the latest developments in the field while also showing how the principles of green chemistry can effectively be included in active research projects. Thus it is a valuable reference for chemists, particularly those working in organic, green, and synthetic chemistry across both academia and industry.

Chemistry at the Frontier with Physics and Computer Science

  • 1st Edition
  • May 16, 2022
  • Sergio Rampino
  • English
  • Paperback
    9 7 8 - 0 - 3 2 3 - 9 0 8 6 5 - 8
  • eBook
    9 7 8 - 0 - 3 2 3 - 9 0 8 6 6 - 5
Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical examples on how to solve a chemical problem from a theoretical and computational perspective, going from theory to models, methods and implementation. Sections cover both sides of the Born-Oppenheimer approximation (nuclear dynamics and electronic structure), chemical reactions, chemical bonding, and cover theory to practice on three related physical problems (wavepacket dynamics, Hartree-Fock equations and electron-cloud redistribution). Drawing on the interdisciplinary knowledge of its expert author, this book provides a contemporary guide to theoretical and computational chemistry for all those working in chemical physics, physical chemistry and related fields.

Molecular Modeling of the Sensitivities of Energetic Materials

  • 1st Edition
  • Volume 22
  • April 1, 2022
  • Didier Mathieu
  • English
  • Paperback
    9 7 8 - 0 - 1 2 - 8 2 2 9 7 1 - 2
  • eBook
    9 7 8 - 0 - 1 2 - 8 2 3 1 1 0 - 4
Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules.

Fundamental Chemistry with Matlab

  • 1st Edition
  • March 25, 2022
  • Daniele Mazza + 1 more
  • English
  • Paperback
    9 7 8 - 0 - 3 2 3 - 9 1 3 4 1 - 6
  • eBook
    9 7 8 - 0 - 3 2 3 - 9 1 3 4 2 - 3
Fundamental Chemistry with MATLAB highlights how MATLAB can be used to explore the fundamentals and applications of key topics in chemistry. After an introduction to MATLAB, the book provides examples of its application in both fundamental and developing areas of chemistry, from atomic orbitals, chemical kinetics and gaseous reactions, to clean coal combustion and ocean equilibria, amongst others. Complimentary scripts and datasets are provided to support experimentation and learning, with scripts outlined. Drawing on the experience of expert authors, this book is a practical guide for anyone in chemistry who is interested harnessing scripts, models and algorithms of the MATLAB.

Annual Reports on NMR Spectroscopy

  • 1st Edition
  • Volume 105
  • March 1, 2022
  • Graham A. Webb
  • English
  • Hardback
    9 7 8 - 0 - 3 2 3 - 9 8 8 7 7 - 3
  • eBook
    9 7 8 - 0 - 3 2 3 - 9 8 8 7 8 - 0
Annual Reports on NMR Spectroscopy, Volume 105, the latest release in a series that has established itself as a premier resource for both specialists and non-specialists interested in new techniques and applications pertaining to NMR spectroscopy includes a variety of updated chapters covering Recent advances in dynamic nuclear polarization-enhanced NMR spectroscopy for organic polymers and Functional and structural characterization of membrane-binding proteins using NMR.

The Crystalline States of Organic Compounds

  • 1st Edition
  • Volume 20
  • November 25, 2021
  • Angelo Gavezzotti
  • English
  • Paperback
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  • eBook
    9 7 8 - 0 - 3 2 3 - 9 9 1 0 0 - 1
  • eBook
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The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth. Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry.

Related subjects

Atomic and molecular structure

Biophysical chemistry

Chemical kinetics

Computational chemistry

Crystal chemistry crystallography

Electrochemistry

Phase structure and relations

Photochemistry

Radiochemistry and nuclear chemistry

Solid state chemistry

Surface chemistry

Theory of liquids and solutions

Thermochemistry and thermodynamics