Prediction And Calculation Of Crystal Structures

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Prediction And Calculation Of Crystal Structures

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Author : Sule Atahan-Evrenk
language : en
Publisher: Springer
Release Date : 2014-05-06

Prediction And Calculation Of Crystal Structures written by Sule Atahan-Evrenk and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-05-06 with Science categories.

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.

First Principles Prediction Of Structures And Properties In Crystals

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Author : Dominik Kurzydlowsk
language : en
Publisher: MDPI
Release Date : 2019-10-25

First Principles Prediction Of Structures And Properties In Crystals written by Dominik Kurzydlowsk and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-10-25 with Science categories.

The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.

Overviews Of Recent Research On Energetic Materials

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Author : Donald L Thompson
language : en
Publisher: World Scientific
Release Date : 2005-08-02

Overviews Of Recent Research On Energetic Materials written by Donald L Thompson and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-08-02 with Science categories.

Few books cover experimental and theoretical methods to characterize decomposition, combustion and detonation of energetic materials. This volume, by internationally known and major contributors to the field, is unique because it summarizes the most important recent work, what we know with confidence, and what main areas remain to be investigated. Most chapters comprise summaries of work spanning decades and contain expert commentary available nowhere else. Although energetic materials are its focus, this book provides a guide to modern methods for investigations of condensed and gas-phase reactions. Although these energetic reactions are complex and difficult to study, the work discussed here provides readers with a substantial understanding of the behavior of materials now in use, and a predictive capability for the development of new materials based on target properties.

Annual Reports On Nmr Spectroscopy

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Author : Graham A. Webb
language : en
Publisher: Academic Press
Release Date : 2021-02-26

Annual Reports On Nmr Spectroscopy written by Graham A. Webb and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-26 with Science categories.

Annual Reports on NMR Spectroscopy, Volume 102 has established itself as a premier resource for both specialists and non-specialists who are looking to become familiar with new techniques and applications pertaining to NMR spectroscopy. - Serves as the premier resource for learning the new techniques and applications of NMR spectroscopy - Provides a key reference for chemists and physicists using NMR spectroscopy to study the structure and dynamics of molecules - Covers all aspects of molecular science, including MRI (Magnetic Resonance Imaging)

Molecular Modeling For The Design Of Novel Performance Chemicals And Materials

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Author : Beena Rai
language : en
Publisher: CRC Press
Release Date : 2012-03-23

Molecular Modeling For The Design Of Novel Performance Chemicals And Materials written by Beena Rai and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-03-23 with Science categories.

Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and

Density Functional Theory

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Author : David S. Sholl
language : en
Publisher: John Wiley & Sons
Release Date : 2011-09-20

Density Functional Theory written by David S. Sholl and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-09-20 with Science categories.

Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.

Pharmaceutical Crystals

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Author : Tong Li
language : en
Publisher: John Wiley & Sons
Release Date : 2018-08-31

Pharmaceutical Crystals written by Tong Li and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-08-31 with Science categories.

An important resource that puts the focus on understanding and handling of organic crystals in drug development Since a majority of pharmaceutical solid-state materials are organic crystals, their handling and processing are critical aspects of drug development. Pharmaceutical Crystals: Science and Engineering offers an introduction to and thorough coverage of organic crystals, and explores the essential role they play in drug development and manufacturing. Written contributions from leading researchers and practitioners in the field, this vital resource provides the fundamental knowledge and explains the connection between pharmaceutically relevant properties and the structure of a crystal. Comprehensive in scope, the text covers a range of topics including: crystallization, molecular interactions, polymorphism, analytical methods, processing, and chemical stability. The authors clearly show how to find solutions for pharmaceutical form selection and crystallization processes. Designed to be an accessible guide, this book represents a valuable resource for improving the drug development process of small drug molecules. This important text: Includes the most important aspects of solid-state organic chemistry and its role in drug development Offers solutions for pharmaceutical form selection and crystallization processes Contains a balance between the scientific fundamental and pharmaceutical applications Presents coverage of crystallography, molecular interactions, polymorphism, analytical methods, processing, and chemical stability Written for both practicing pharmaceutical scientists, engineers, and senior undergraduate and graduate students studying pharmaceutical solid-state materials, Pharmaceutical Crystals: Science and Engineering is a reference and textbook for understanding, producing, analyzing, and designing organic crystals which is an imperative skill to master for anyone working in the field.

Novelties In Schiff Bases

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Author : Takashiro Akitsu
language : en
Publisher: BoD – Books on Demand
Release Date : 2024-08-28

Novelties In Schiff Bases written by Takashiro Akitsu and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-08-28 with Science categories.

Schiff bases, originally introduced by German chemist Hugo Schiff in 1864, are well-known imine or azomethine (RR’C=NR”) moieties prepared from aldehydes and primary amines through condensation. Since then, Schiff bases have been recognized not only as compounds but also as useful ligands for metal complexes in inorganic coordination chemistry. This is because Schiff bases are essentially Lewis bases having lone pairs on the nitrogen (N) atom (M:N=CHR). In both organic and coordination chemistry, as well as related fields of science, the functions of Schiff base complexes and materials are of great interest. This book introduces and discusses novel aspects of Schiff base compounds.

Crystal Structure Prediction Using Neural Network Potential And Age Fitness Pareto Genetic Algorithm

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Author : Sadman Sadeed Omee
language : en
Publisher: OAE Publishing Inc.
Release Date : 2024-03-02

Crystal Structure Prediction Using Neural Network Potential And Age Fitness Pareto Genetic Algorithm written by Sadman Sadeed Omee and has been published by OAE Publishing Inc. this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-03-02 with Technology & Engineering categories.

While crystal structure prediction (CSP) remains a longstanding challenge, we introduce ParetoCSP, a novel algorithm for CSP, which combines a multi-objective genetic algorithm (GA) with a neural network inter-atomic potential model to find energetically optimal crystal structures given chemical compositions. We enhance the updated multi-objective GA (NSGA-III) by incorporating the genotypic age as an independent optimization criterion and employ the M3GNet universal inter-atomic potential to guide the GA search. Compared to GN-OA, a state-of-the-art neural potential-based CSP algorithm, ParetoCSP demonstrated significantly better predictive capabilities, outperforming by a factor of 2.562 across 55 diverse benchmark structures, as evaluated by seven performance metrics. Trajectory analysis of the traversed structures of all algorithms shows that ParetoCSP generated more valid structures than other algorithms, which helped guide the GA to search more effectively for the optimal structures. Our implementation code is available at https://github.com/sadmanomee/ParetoCSP.

High Pressure Technology

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Author : Spain
language : en
Publisher: Routledge
Release Date : 2017-11-22

High Pressure Technology written by Spain and has been published by Routledge this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-11-22 with Science categories.

High pressure technology is used so extensively that it is almost impossible to catalogue the manyways in which our lives are enhanced by it. From pneumatic tires and household water supplies tomaterials such as crystals, plastics, and even synthetic diamond, there are countless materialsfabricated or shaped using high pressure technology. High Pressure Technology (in two volumes)presents the most up-to-date information available on the main features of this broad technology andthe processes which utilize it.Volume I: Equipment Design, Materials, and Properties covers three broad areas: the general operationof high pressure systems, including standard operating procedures and safety codes and measures;the technology of high pressure systems, such as components, vessel design, and materials of construction;and applied science at high pressure, including the properties of fluids and solids andmechanical properties. Volume II: Applications and Processes covers processes at high pressure andencompasses such topics as: catalytic chemical synthesis; polymerization; phase changes; criticalphenomena; liquefaction of gases; synthesis of single-crystal materials, diamond, and superhardmaterials; isostatic compacting; isostatic hot-pressing; hydrostatic forming of metals; hydraulic cutting;and applications of shock techniques.Written by recognized authorities in industry, government laboratories, and universities, High PressureTechnology is essential reading for the industrial practitioner, high pressure engineer, and researchscientist. In addition, it is a valuable textbook for students in mechanical, chemical, and materialsengineering courses.