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Author: Ryo Maezono Publisher: Springer Nature ISBN: 9819909198 Category : Science Languages : en Pages : 286
Book Description
This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.
Author: Ryo Maezono Publisher: Springer Nature ISBN: 9819909198 Category : Science Languages : en Pages : 286
Book Description
This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.
Author: Zoila Barandiarán Publisher: Springer Nature ISBN: 3030949842 Category : Technology & Engineering Languages : en Pages : 381
Book Description
This book describes a unique combination of quantum chemical methods for calculating the basic physical properties of luminescent materials, or phosphors. These solid inorganic materials containing an optically active dopant are key players in several major fields of societal interest, including energy-efficient lighting, solar cells, and medical imaging. The novel ab initio methods described in this book are especially designed to target the crowded and complex electronic excited states of lanthanide activators in inorganic solids. The book is well suited to both new and experienced researchers alike and appeals to a broad range of theoretical and experimental backgrounds. The material presented enables an adept understanding of elaborate calculations, which, in tandem with experiments, give essential insight into difficult luminescence problems and quandaries, thus fully preparing the reader for an educated search for new functional luminescent materials
Author: Publisher: Elsevier ISBN: 0080496903 Category : Medical Languages : en Pages : 740
Book Description
This volume consolidates the key methods for studying ligand-nucleic acid interactions into a convenient source. Techniques that are examined range from biophysical and chemical approaches to methods rooted in molecular and cell biology.
Author: Dominik Marx Publisher: Cambridge University Press ISBN: 1139477196 Category : Science Languages : en Pages : 503
Book Description
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Author: Electrochemical Society. High Temperature Materials Division Publisher: The Electrochemical Society ISBN: 9781566771788 Category : Science Languages : en Pages : 1686
Author: Abby L. Parrill Publisher: John Wiley & Sons ISBN: 1119518024 Category : Science Languages : en Pages : 368
Book Description
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics
Author: J. A. McCleverty Publisher: Newnes ISBN: 0080913164 Category : Science Languages : en Pages : 11845
Book Description
Comprehensive Coordination Chemistry II (CCC II) is the sequel to what has become a classic in the field, Comprehensive Coordination Chemistry, published in 1987. CCC II builds on the first and surveys new developments authoritatively in over 200 newly comissioned chapters, with an emphasis on current trends in biology, materials science and other areas of contemporary scientific interest.
Author: E. Dendy Sloan Jr. Publisher: CRC Press ISBN: 1420008498 Category : Science Languages : en Pages : 758
Book Description
Hydrate research has expanded substantially over the past decade, resulting in more than 4,000 hydrate-related publications. Collating this vast amount of information into one source, Clathrate Hydrates of Natural Gases, Third Edition presents a thoroughly updated, authoritative, and comprehensive description of all major aspects of natural gas cla
Author: Ryo Maezono
Author: Ryo Maezono
Author: Warren J. Hehre
Author: Zoila Barandiarán
Author: 
Author: Dominik Marx
Author: Electrochemical Society. High Temperature Materials Division
Author: Allen Kent
Author: Abby L. Parrill
Author: J. A. McCleverty
Author: E. Dendy Sloan Jr.