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Computational Approaches For Chemistry Under Extreme Conditions
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Book Synopsis Computational Approaches for Chemistry Under Extreme Conditions by : Nir Goldman
Download or read book Computational Approaches for Chemistry Under Extreme Conditions written by Nir Goldman and published by Springer. This book was released on 2019-02-18 with total page 297 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.
Book Synopsis Practical Aspects of Computational Chemistry V by : Jerzy Leszczynski
Download or read book Practical Aspects of Computational Chemistry V written by Jerzy Leszczynski and published by Springer Nature. This book was released on 2021-10-21 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.
Book Synopsis Chemical Dynamics in Extreme Environments by : Rainer A. Dressler
Download or read book Chemical Dynamics in Extreme Environments written by Rainer A. Dressler and published by World Scientific. This book was released on 2001 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt: As computing power increases, a growing number of macroscopic phenomena are modeled at the molecular level. Consequently, new requirements are generated for the understanding of molecular dynamics in exotic conditions. This book illustrates the importance of detailed chemical dynamics and the role it plays in the phenomenology of a number of extreme environments. Each chapter addresses one or more extreme environments, outlines the associated chemical mechanisms of relevance, and then covers the leading edge science that elucidates the chemical coupling. The chapters exhibit a balance between theory and experiment, gas phase, solid state, and surface dynamics, and geophysical and technical environments. Sample Chapter(s). Chapter 1.1: Introduction (203 KB). Chapter 1.2: Chemistry at High Temperatures and Pressures (99 KB). Chapter 1.3: High Temperature Chemistry in the Atmosphere (82 KB). Chapter 1.4: Low Temperature Chemistry (90 KB). Chapter 1.5: Conclusions (131 KB). Contents: Exploring Chemistry in Extreme Environments: A Driving Force for Innovation (M R Berman); Chemistry Under Extreme Conditions: Cluster Impact Activation (T Raz & R D Levine); Nonequilibrium Chemistry Modeling in Rarefied Hypersonic Flows (I D Boyd); Chemical Dynamics in Chemical Laser Media (M C Heaven); From Elementary Reactions to Complex Combustion Systems (C Schulz et al.); The Gas-Phase Chemical Dynamics Associated with Meteors (R A Dressler & E Murad); Dynamics of Hypervelocity Gas/Surface Collisions (D C Jacobs); Surface Chemistry in the Jovian Magnetosphere Radiation Environment (R E Johnson); Dynamics of Atomic Oxygen Induced Polymer Degradation in Low Earth Orbit (T K Minton & D J Garton); Atomic-Level Properties of Thermal Barrier Coatings: Characterization of MetalOCoCeramic Interface (A Christensen et al.); Molecular Dynamics Simulations of Detonations (C T White et al.). Readership: Scientists engaged in cross-disciplinary work and chemists studying multidisciplinary problems."
Book Synopsis Reviews in Computational Chemistry, Volume 25 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 25 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2007-11-02 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: VOLUME 25 Reviews in Computational Chemistry Kenny B. Lipkowitz and Thomas R. Cundari This Volume, Like Those Prior To It, Features Pedagogically Driven Reviews By Experts In Various Fields Of Computational Chemistry. Volume 25 Contains: Eight Chapters Covering The Glass Transition In Polymer Melts, Atomistic Modeling Of Friction, The Computation Of Free Volume, Structural Order And Entropy Of Liquids And Glasses, The Reactivity Of Materials At Extreme Conditions, Magnetic Properties Of Transition Metal Clusters, Multiconfigurational Quantum Methods For The Treatment Of Heavy Metals, Recursive Solutions To Large Eigenvalue Problems, And The Development And Uses Of Artificial Intelligence In Chemistry. From Reviews of the Series "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Book Synopsis Chemistry at Extreme Conditions by : M.R. Manaa
Download or read book Chemistry at Extreme Conditions written by M.R. Manaa and published by Elsevier. This book was released on 2005-03-02 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry at Extreme Conditions covers those chemical processes that occur in the pressure regime of 0.5–200 GPa and temperature range of 500–5000 K and includes such varied phenomena as comet collisions, synthesis of super-hard materials, detonation and combustion of energetic materials, and organic conversions in the interior of planets. The book provides an insight into this active and exciting field of research. Written by top researchers in the field, the book covers state of the art experimental advances in high-pressure technology, from shock physics to laser-heating techniques to study the nature of the chemical bond in transient processes. The chapters have been conventionally organised into four broad themes of applications: biological and bioinorganic systems; Experimental works on the transformations in small molecular systems; Theoretical methods and computational modeling of shock-compressed materials; and experimental and computational approaches in energetic materials research.* Extremely practical book containing up-to-date research in high-pressure science * Includes chapters on recent advances in computer modelling* Review articles can be used as reference guide
Book Synopsis Reaction Dynamics Involving Ions, Radicals, Neutral and Excited Species by : Stefano Falcinelli
Download or read book Reaction Dynamics Involving Ions, Radicals, Neutral and Excited Species written by Stefano Falcinelli and published by Frontiers Media SA. This book was released on 2020-01-22 with total page 345 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Essentials of Computational Chemistry by : Christopher J. Cramer
Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Book Synopsis Chemical Reactivity in Confined Systems by : Pratim Kumar Chattaraj
Download or read book Chemical Reactivity in Confined Systems written by Pratim Kumar Chattaraj and published by John Wiley & Sons. This book was released on 2021-08-13 with total page 451 pages. Available in PDF, EPUB and Kindle. Book excerpt: An insightful analysis of confined chemical systems for theoretical and experimental scientists Chemical Reactivity in Confined Systems: Theory and Applications presents a theoretical basis for the molecular phenomena observed in confined spaces. The book highlights state-of-the-art theoretical and computational approaches, with a focus on obtaining physically relevant clarification of the subject to enable the reader to build an appreciation of underlying chemical principles. The book includes real-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation. Chapters include discussions on recent developments related to several host-guest systems, including cucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes, and carbon nanotubes. Readers will learn how to carry out new calculations to understand the physicochemical behavior of confined quantum systems. Topics covered include: A thorough introduction to global reactivity descriptors, including electronegativity, hardness, and electrophilicity An exploration of the Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory A practical discussion of spin dependent reactivity and temperature dependent reactivity Concise treatments of population analysis, reaction force, electron localization functions, and the solvent effect on reactivity Perfect for academic researchers and graduate students in theoretical and computational chemistry and confined chemical systems, Chemical Reactivity in Confined Systems: Theory and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.
Author :United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development Publisher : ISBN 13 : Total Pages :1060 pages Book Rating :4.3/5 ( download)
Book Synopsis Energy and Water Development Appropriations for 2017: Department of Energy: Secretary of Energy by : United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development
Download or read book Energy and Water Development Appropriations for 2017: Department of Energy: Secretary of Energy written by United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development and published by . This book was released on 2016 with total page 1060 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Prebiotic Photochemistry by : Franz Saija
Download or read book Prebiotic Photochemistry written by Franz Saija and published by Royal Society of Chemistry. This book was released on 2021-06-09 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: Photochemistry is an important facet in the study of the origin of life and prebiotic chemistry. Solar photons are the unique source of the large amounts of energy likely required to initiate the organisation of matter to produce biological life. The Miller–Urey experiment simulated the conditions thought to be present on the early earth and supported the hypothesis that under such conditions complex organic compounds could be synthesised from simpler inorganic precursors. The experiment inspired many others, including the production of various alcohols, aldehydes and organic acids through UV-photolysis of water vapour with carbon monoxide. This book covers the photochemical aspects of the study of prebiotic and origin of life chemistry an ideal companion for postgraduates and researchers in prebiotic chemistry, photochemistry, photobiology, chemical biology and astrochemistry.
Book Synopsis High-Pressure Crystallography by : Elena Boldyreva
Download or read book High-Pressure Crystallography written by Elena Boldyreva and published by Springer Science & Business Media. This book was released on 2010-09-03 with total page 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique book is devoted to the theme of crystallographic studies at high pressure. It places emphasis on the phenomena characteristic to the compressed state of matter, as well as experimental and theoretical techniques, used to study these phenomena.
Book Synopsis Multiscale Molecular Methods in Applied Chemistry by : Barbara Kirchner
Download or read book Multiscale Molecular Methods in Applied Chemistry written by Barbara Kirchner and published by Springer Science & Business Media. This book was released on 2012-01-25 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-
Book Synopsis Reviews in Computational Chemistry by : Abby L. Parrill
Download or read book Reviews in Computational Chemistry written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2017-03-16 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise
Book Synopsis DFT: Quantum Computing Methods by : N.B. Singh
Download or read book DFT: Quantum Computing Methods written by N.B. Singh and published by N.B. Singh. This book was released on with total page 154 pages. Available in PDF, EPUB and Kindle. Book excerpt: "DFT: Quantum Computing Methods" delves into the fusion of Density Functional Theory (DFT) with cutting-edge quantum computing technologies. This book navigates through foundational principles of DFT, revealing how quantum algorithms promise transformative advancements in computational chemistry and materials science. Offering insights accessible to both beginners and seasoned researchers, it explores the potential of quantum computing to revolutionize the simulation and design of molecules and materials, marking a significant leap forward in computational capabilities for scientific discovery and innovation.
Author :United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development Publisher : ISBN 13 : Total Pages :1360 pages Book Rating :4.3/5 ( download)
Book Synopsis Energy and Water Development Appropriations for 2018 by : United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development
Download or read book Energy and Water Development Appropriations for 2018 written by United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development and published by . This book was released on 2017 with total page 1360 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis An Introduction to High-Pressure Science and Technology by : Jose Manuel Recio
Download or read book An Introduction to High-Pressure Science and Technology written by Jose Manuel Recio and published by CRC Press. This book was released on 2016-01-05 with total page 514 pages. Available in PDF, EPUB and Kindle. Book excerpt: An Introduction to High-Pressure Science and Technology provides you with an understanding of the connections between the different areas involved in the multidisciplinary science of high pressure. The book reflects the deep interdisciplinary nature of the field and its close relationship with industrial applications.Thirty-nine specialists in high
Book Synopsis Transport and Reactivity of Solutions in Confined Hydrosystems by : Lionel Mercury
Download or read book Transport and Reactivity of Solutions in Confined Hydrosystems written by Lionel Mercury and published by Springer. This book was released on 2013-11-12 with total page 271 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present work reflects a multi-disciplinary effort to address the topic of confined hydrosystems developed with a cross-fertilization panel of physics, chemists, biologists, soil and earth scientists. Confined hydrosystems include all situations in natural settings wherein the extent of the liquid phase is limited so that the solid-liquid and/or liquid-air interfaces may be critical to the properties of the whole system. Primarily, this so-called “residual” solution is occluded in pores/channels in such a way that decreases its tendency to evaporation, and makes it long-lasting in arid (Earth deserts) and hyper-arid (Mars soils) areas. The associated physics is available from domains like capillarity, adsorption and wetting, and surface forces. However, many processes are still to understand due to the close relationship between local structure and matter properties, the subtle interplay between the host and the guest, the complex intermingling among static reactivity and migration pathway. Expert contributors from Israel, Russia, Europe and US discuss the behaviour of water and aqueous solutes at different scale, from the nanometric range of carbon nanotubes and nanofluidics to the regional scale of aquifers reactive flow in sedimentary basins. This scientific scope allowed the group of participants with very different background to tackle the confinement topic at different scales. The book is organized according to four sections that include: i) flow, from nano- to mega-scale; ii) ions, hydration and transport; iii) in-pores/channels cavitation; iv) crystallization under confinement. Most of contributions relates to experimental works at different resolution, interpreted through classic thermodynamics and intermolecular forces. Simulation techniques are used to explore the atomic scale of interfaces and the migration in the thinnest angstrom-wide channels.
