Computational Approaches For Chemistry Under Extreme Conditions

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Computational Approaches For Chemistry Under Extreme Conditions

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Author : Nir Goldman
language : en
Publisher: Springer
Release Date : 2019-02-18

Computational Approaches For Chemistry Under Extreme Conditions written by Nir Goldman and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-02-18 with Science categories.

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.

Computational Approaches For Chemistry Under Extreme Conditions

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Author : Nir Goldman
language : en
Publisher:
Release Date : 2019

Computational Approaches For Chemistry Under Extreme Conditions written by Nir Goldman and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with Cheminformatics categories.

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.

Practical Aspects Of Computational Chemistry V

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Author : Jerzy Leszczynski
language : en
Publisher: Springer Nature
Release Date : 2021-10-21

Practical Aspects Of Computational Chemistry V written by Jerzy Leszczynski and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-21 with Science categories.

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.

Chemical Dynamics In Extreme Environments

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Author : Rainer A. Dressler
language : en
Publisher: World Scientific
Release Date : 2001

Chemical Dynamics In Extreme Environments written by Rainer A. Dressler and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Science categories.

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."

Transition Metals In Coordination Environments

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Author : Ewa Broclawik
language : en
Publisher: Springer
Release Date : 2019-03-16

Transition Metals In Coordination Environments written by Ewa Broclawik and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-16 with Science categories.

This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.

Mechanochemistry And Emerging Technologies For Sustainable Chemical Manufacturing

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Author : Evelina Colacino
language : en
Publisher: CRC Press
Release Date : 2023-07-06

Mechanochemistry And Emerging Technologies For Sustainable Chemical Manufacturing written by Evelina Colacino and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-06 with Science categories.

This unique volume describes advances in the field of mechanochemistry, in particular the scaling up of mechanochemical processes. Scalable techniques employed to carry out solvent-free synthesis are evaluated. Comparability to continuous flow chemistry, the current industrial benchmark for continuous efficient chemical synthesis, is presented.The book concludes that mechanochemical synthesis can be scaled up into a continuous, sustainable process. It demonstrates that large-scale mechanochemistry can meet industrial demands, especially in the pharmaceutical industry. Features Mechanochemistry is rapidly developing as a multidisciplinary science on the borderline between chemistry, materials science and environmental science This unique text focuses on mechanochemistry with the ability to scale up and illustrates how mechanochemical synthesis is no longer an obstacle This timely book highlights recent advancements describing what can be achieved in chemical synthesis Mechanochemistry enables the synthesis of multiple polymorphic crystalline forms in the production of drugs in the form of tablets or granules in capsules

Computer Prediction Of Chemical Reactivity

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Author :
language : en
Publisher:
Release Date : 1989

Computer Prediction Of Chemical Reactivity written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989 with Chemical reactions categories.

Value Addition In Food Products And Processing Through Enzyme Technology

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Author : Mohammed Kuddus
language : en
Publisher: Academic Press
Release Date : 2021-12-01

Value Addition In Food Products And Processing Through Enzyme Technology written by Mohammed Kuddus and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-12-01 with Science categories.

Value Addition in Food Products and Processing using Enzyme Technology offers an updated review regarding the potential impact of new enzymes and enzyme technology on the food sector. The book brings together novel sources and technologies regarding enzymes in value added food development, food production, food processing, food preservation, food engineering and food biotechnology. It will be extremely useful for different types of readers, including food scientists, academic and food biotechnologists, but will also be ideal for students studying food-related courses. This book includes concise and up-to-date research information from multiple independent scientific papers from around the world. This is a essential, multidisciplinary text for research and development professionals, research scientists, and academics in food, biotechnology, and agriculture industries. It addresses safety issues and includes the sources, screening, immobilization and application of food-grade enzymes in food. - Presents research data from experts - Includes emerging industry topics such as baby food and food safety - Offers methodologies of enzymes in diagnostics for food testing and analysis - Emphasizes enzyme technology through a microbial biotechnological lens - Includes bakery and confectionery products, meat and poultry products, vegetables, food ingredients, functional foods, flavors and food additives and seafood

Deep Earth

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Author : Hidenori Terasaki
language : en
Publisher: John Wiley & Sons
Release Date : 2016-04-04

Deep Earth written by Hidenori Terasaki 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 2016-04-04 with Science categories.

Deep Earth: Physics and Chemistry of the Lower Mantle and Core highlights recent advances and the latest views of the deep Earth from theoretical, experimental, and observational approaches and offers insight into future research directions on the deep Earth. In recent years, we have just reached a stage where we can perform measurements at the conditions of the center part of the Earth using state-of-the-art techniques, and many reports on the physical and chemical properties of the deep Earth have come out very recently. Novel theoretical models have been complementary to this breakthrough. These new inputs enable us to compare directly with results of precise geophysical and geochemical observations. This volume highlights the recent significant advancements in our understanding of the deep Earth that have occurred as a result, including contributions from mineral/rock physics, geophysics, and geochemistry that relate to the topics of: I. Thermal structure of the lower mantle and core II. Structure, anisotropy, and plasticity of deep Earth materials III. Physical properties of the deep interior IV. Chemistry and phase relations in the lower mantle and core V. Volatiles in the deep Earth The volume will be a valuable resource for researchers and students who study the Earth's interior. The topics of this volume are multidisciplinary, and therefore will be useful to students from a wide variety of fields in the Earth Sciences.

From Enigma To Quantum Computing The Fascinating Evolution Of Computational Technology

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Author : Pasquale De Marco
language : en
Publisher: Pasquale De Marco
Release Date : 2025-04-26

From Enigma To Quantum Computing The Fascinating Evolution Of Computational Technology written by Pasquale De Marco and has been published by Pasquale De Marco this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-04-26 with Technology & Engineering categories.

Embark on a captivating journey through the history of computing, from the earliest mechanical devices to the cutting-edge technologies shaping our world today. This comprehensive book unveils the stories behind the key milestones, influential figures, and groundbreaking innovations that have transformed the way we live, work, and communicate. In the dawn of computing, visionaries like Charles Babbage and Lady Ada Lovelace laid the foundation for the modern computer. Witness the evolution of computing from vacuum tubes and transistors to integrated circuits and microprocessors. Discover how the software revolution gave rise to high-level programming languages, operating systems, and the World Wide Web, connecting the world like never before. Explore the convergence of technologies that is shaping the future of computing, including the Internet of Things, big data, cloud computing, and artificial intelligence. Learn how these advancements are blurring the lines between the physical and digital worlds, enabling us to interact with our environment in unprecedented ways. Delve into the ethical considerations surrounding computing, from the digital divide to privacy and security concerns. Examine the impact of computing on society, from its transformative effects on education, healthcare, and finance to its role in entertainment and space exploration. Discover how computing is revolutionizing various disciplines, from biology and chemistry to physics and engineering. Unravel the mysteries of quantum computing, a burgeoning field that promises to unlock new frontiers of computation. Explore the potential of neuromorphic computing, DNA computing, and optical computing, technologies that hold the key to even greater processing power and efficiency. With engaging narratives and in-depth analysis, this book provides a comprehensive understanding of the past, present, and future of computing. It is an essential resource for anyone interested in the history of technology, the impact of computing on society, and the limitless possibilities that lie ahead. If you like this book, write a review on google books!