rakesh kumar amrit pal singh and sangeeta obrai computational and solution studies of cu ii ions with podands

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Gudmundsdottir Anna D. Nitrenes and Nitrenium Ions

Featuring contributions respected leaders in the field, Nitrene and Nitrenium Ions is the first comprehensive book to explore the role of reactive intermediate nitrene and nitrenium ions in chemistry and biochemistry. Covering a broad range of topics, including ultrafast studies, computational studies, behavior in aqueous solution, electronic structures, and reactions with aromatic compounds, this valuable resource will empower graduate students and researchers to better understand and expand their synthetic utility.

10728.48 рублей

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Dileep Singh Developments in Strategic Materials and Computational Design II

This book is a collection of papers from The American Ceramic Society's 35th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 23-28, 2011. This issue includes papers presented in the Thermal Management Materials and Technologies; Advanced Sensor Technology; Geopolymers; and Computational Design, Modeling, and Simulation of Ceramics and Composites symposia.

6744.78 рублей

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Yizhak Marcus Ions in Solution and their Solvation

The book starts with an exposition of the relevant properties of ions and continues with a description of their solvation in the gas phase. The book contains a large amount of factual information in the form of extensive tables of critically examined data and illustrations of the points made throughout. It covers: the relevant properties of prospective liquid solvents for the ions the process of the transfer of ions from the gas phase into a liquid where they are solvated various aspects of the solutions of the ions, such as structural and transport ones and the effects of the ions on the solvent dynamics and structure what happens in cases where the solvent is a mixture selective solvation takes place applications of the concepts expounded previously in fields such as electrochemistry, hydrometallurgy, separation chemistry, biophysics, and synthetic methods

10123.22 рублей

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Yuri Bazilevs Computational Fluid-Structure Interaction. Methods and Applications

Computational Fluid-Structure Interaction: Methods and Applications takes the reader from the fundamentals of computational fluid and solid mechanics to the state-of-the-art in computational FSI methods, special FSI techniques, and solution of real-world problems. Leading experts in the field present the material using a unique approach that combines advanced methods, special techniques, and challenging applications. This book begins with the differential equations governing the fluid and solid mechanics, coupling conditions at the fluid–solid interface, and the basics of the finite element method. It continues with the ALE and space–time FSI methods, spatial discretization and time integration strategies for the coupled FSI equations, solution techniques for the fully-discretized coupled equations, and advanced FSI and space–time methods. It ends with special FSI techniques targeting cardiovascular FSI, parachute FSI, and wind-turbine aerodynamics and FSI. Key features: First book to address the state-of-the-art in computational FSI Combines the fundamentals of computational fluid and solid mechanics, the state-of-the-art in FSI methods, and special FSI techniques targeting challenging classes of real-world problems Covers modern computational mechanics techniques, including stabilized, variational multiscale, and space–time methods, isogeometric analysis, and advanced FSI coupling methods Is in full color, with diagrams illustrating the fundamental concepts and advanced methods and with insightful visualization illustrating the complexities of the problems that can be solved with the FSI methods covered in the book. Authors are award winning, leading global experts in computational FSI, who are known for solving some of the most challenging FSI problems Computational Fluid-Structure Interaction: Methods and Applications is a comprehensive reference for researchers and practicing engineers who would like to advance their existing knowledge on these subjects. It is also an ideal text for graduate and senior-level undergraduate courses in computational fluid mechanics and computational FSI.

10422.72 рублей

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Roderick Melnik Mathematical and Computational Modeling. With Applications in Natural and Social Sciences, Engineering, and the Arts

Illustrates the application of mathematical and computational modeling in a variety of disciplines With an emphasis on the interdisciplinary nature of mathematical and computational modeling, Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts features chapters written by well-known, international experts in these fields and presents readers with a host of state-of-the-art achievements in the development of mathematical modeling and computational experiment methodology. The book is a valuable guide to the methods, ideas, and tools of applied and computational mathematics as they apply to other disciplines such as the natural and social sciences, engineering, and technology. Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts also features: Rigorous mathematical procedures and applications as the driving force behind mathematical innovation and discovery Numerous examples from a wide range of disciplines to emphasize the multidisciplinary application and universality of applied mathematics and mathematical modeling Original results on both fundamental theoretical and applied developments in diverse areas of human knowledge Discussions that promote interdisciplinary interactions between mathematicians, scientists, and engineers Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts is an ideal resource for professionals in various areas of mathematical and statistical sciences, modeling and simulation, physics, computer science, engineering, biology and chemistry, industrial, and computational engineering. The book also serves as an excellent textbook for graduate courses in mathematical modeling, applied mathematics, numerical methods, operations research, and optimization.

7494.6 рублей

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Steven Bachrach M. Computational Organic Chemistry

The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

9885.53 рублей

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Har Jason Advances in Computational Dynamics of Particles, Materials and Structures

Computational methods for the modeling and simulation of the dynamic response and behavior of particles, materials and structural systems have had a profound influence on science, engineering and technology. Complex science and engineering applications dealing with complicated structural geometries and materials that would be very difficult to treat using analytical methods have been successfully simulated using computational tools. With the incorporation of quantum, molecular and biological mechanics into new models, these methods are poised to play an even bigger role in the future. Advances in Computational Dynamics of Particles, Materials and Structures not only presents emerging trends and cutting edge state-of-the-art tools in a contemporary setting, but also provides a unique blend of classical and new and innovative theoretical and computational aspects covering both particle dynamics, and flexible continuum structural dynamics applications. It provides a unified viewpoint and encompasses the classical Newtonian, Lagrangian, and Hamiltonian mechanics frameworks as well as new and alternative contemporary approaches and their equivalences in [start italics]vector and scalar formalisms[end italics] to address the various problems in engineering sciences and physics. Highlights and key features Provides practical applications, from a unified perspective, to both particle and continuum mechanics of flexible structures and materials Presents new and traditional developments, as well as alternate perspectives, for space and time discretization Describes a unified viewpoint under the umbrella of Algorithms by Design for the class of linear multi-step methods Includes fundamentals underlying the theoretical aspects and numerical developments, illustrative applications and practice exercises The completeness and breadth and depth of coverage makes Advances in Computational Dynamics of Particles, Materials and Structures a valuable textbook and reference for graduate students, researchers and engineers/scientists working in the field of computational mechanics; and in the general areas of computational sciences and engineering.

15096.5 рублей

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Lorenz Biegler Large-Scale Inverse Problems and Quantification of Uncertainty

This book focuses on computational methods for large-scale statistical inverse problems and provides an introduction to statistical Bayesian and frequentist methodologies. Recent research advances for approximation methods are discussed, along with Kalman filtering methods and optimization-based approaches to solving inverse problems. The aim is to cross-fertilize the perspectives of researchers in the areas of data assimilation, statistics, large-scale optimization, applied and computational mathematics, high performance computing, and cutting-edge applications. The solution to large-scale inverse problems critically depends on methods to reduce computational cost. Recent research approaches tackle this challenge in a variety of different ways. Many of the computational frameworks highlighted in this book build upon state-of-the-art methods for simulation of the forward problem, such as, fast Partial Differential Equation (PDE) solvers, reduced-order models and emulators of the forward problem, stochastic spectral approximations, and ensemble-based approximations, as well as exploiting the machinery for large-scale deterministic optimization through adjoint and other sensitivity analysis methods. Key Features: • Brings together the perspectives of researchers in areas of inverse problems and data assimilation. • Assesses the current state-of-the-art and identify needs and opportunities for future research. • Focuses on the computational methods used to analyze and simulate inverse problems. • Written by leading experts of inverse problems and uncertainty quantification. Graduate students and researchers working in statistics, mathematics and engineering will benefit from this book.

11696.84 рублей

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Elloumi Mourad Algorithms in Computational Molecular Biology. Techniques, Approaches and Applications

This book represents the most comprehensive and up-to-date collection of information on the topic of computational molecular biology. Bringing the most recent research into the forefront of discussion, Algorithms in Computational Molecular Biology studies the most important and useful algorithms currently being used in the field, and provides related problems. It also succeeds where other titles have failed, in offering a wide range of information from the introductory fundamentals right up to the latest, most advanced levels of study.

13947.02 рублей

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Piñeiro Ángel Proteins in Solution and at Interfaces. Methods and Applications in Biotechnology and Materials Science

Explores new applications emerging from our latest understanding of proteins in solution and at interfaces Proteins in solution and at interfaces increasingly serve as the starting point for exciting new applications, from biomimetic materials to nanoparticle patterning. This book surveys the state of the science in the field, offering investigators a current understanding of the characteristics of proteins in solution and at interfaces as well as the techniques used to study these characteristics. Moreover, the authors explore many of the new and emerging applications that have resulted from the most recent studies. Topics include protein and protein aggregate structure; computational and experimental techniques to study protein structure, aggregation, and adsorption; proteins in non-standard conditions; and applications in biotechnology. Proteins in Solution and at Interfaces is divided into two parts: Part One introduces concepts as well as theoretical and experimental techniques that are used to study protein systems, including X-ray crystallography, nuclear magnetic resonance, small angle scattering, and spectroscopic methods Part Two examines current and emerging applications, including nanomaterials, natural fibrous proteins, and biomolecular thermodynamics The book's twenty-three chapters have been contributed by leading experts in the field. These contributions are based on a thorough review of the latest peer-reviewed findings as well as the authors' own research experience. Chapters begin with a discussion of core concepts and then gradually build in complexity, concluding with a forecast of future developments. Readers will not only gain a current understanding of proteins in solution and at interfaces, but also will discover how theoretical and technical developments in the field can be translated into new applications in material design, genetic engineering, personalized medicine, drug delivery, biosensors, and biotechnology.

15896.23 рублей

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D. Young C. Computational Drug Design. A Guide for Computational and Medicinal Chemists

Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

10268.69 рублей

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Ahmed Moustafa A. Computational Models of Brain and Behavior

A comprehensive Introduction to the world of brain and behavior computational models This book provides a broad collection of articles covering different aspects of computational modeling efforts in psychology and neuroscience. Specifically, it discusses models that span different brain regions (hippocampus, amygdala, basal ganglia, visual cortex), different species (humans, rats, fruit flies), and different modeling methods (neural network, Bayesian, reinforcement learning, data fitting, and Hodgkin-Huxley models, among others). Computational Models of Brain and Behavior is divided into four sections: (a) Models of brain disorders; (b) Neural models of behavioral processes; (c) Models of neural processes, brain regions and neurotransmitters, and (d) Neural modeling approaches. It provides in-depth coverage of models of psychiatric disorders, including depression, posttraumatic stress disorder (PTSD), schizophrenia, and dyslexia; models of neurological disorders, including Alzheimer’s disease, Parkinson’s disease, and epilepsy; early sensory and perceptual processes; models of olfaction; higher/systems level models and low-level models; Pavlovian and instrumental conditioning; linking information theory to neurobiology; and more. Covers computational approximations to intellectual disability in down syndrome Discusses computational models of pharmacological and immunological treatment in Alzheimer's disease Examines neural circuit models of serotonergic system (from microcircuits to cognition) Educates on information theory, memory, prediction, and timing in associative learning Computational Models of Brain and Behavior is written for advanced undergraduate, Master's and PhD-level students—as well as researchers involved in computational neuroscience modeling research.

11247.23 рублей

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Yasuhide Shindo Electromagneto-Mechanics of Material Systems and Structures

Comprehensive introduction to the fundamentals and state of the art research developments in electromagneto-mechanics of adaptive materials • Covers a wide and varied range of subject areas (theoretical, experimental, computational studies and/or industrial applications) of electromagneto-mechanics from state-of-the-art fundamental research to applied research, and applications in emerging technologies • Electromagneto-mechanics of material systems and structures has developed rapidly with extensive applications in electronics industry, nuclear engineering, smart materials and MEMS • Written by one of the world’s leading experts in this field

11997.76 рублей

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Francisco Chinesta Natural Element Method for the Simulation of Structures and Processes

Computational mechanics is the discipline concerned with the use of computational methods to study phenomena governed by the principles of mechanics. Before the emergence of computational science (also called scientific computing) as a «third way» besides theoretical and experimental sciences, computational mechanics was widely considered to be a sub-discipline of applied mechanics. It is now considered to be a sub-discipline within computational science. This book presents a recent state of the art on the foundations and applications of the meshless natural element method in computational mechanics, including structural mechanics and material forming processes involving solids and Newtonian and non-Newtonian fluids.

8472.77 рублей

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Camelia Voinea Florela Political Attitudes. Computational and Simulation Modelling

Political Science has traditionally employed empirical research and analytical resources to understand, explain and predict political phenomena. One of the long-standing criticisms against empirical modeling targets the static perspective provided by the model-invariant paradigm. In political science research, this issue has a particular relevance since political phenomena prove sophisticated degrees of context-dependency whose complexity could be hardly captured by traditional approaches. To cope with the complexity challenge, a new modeling paradigm was needed. This book is concerned with this challenge. Moreover, the book aims to reveal the power of computational modeling of political attitudes to reinforce the political methodology in facing two fundamental challenges: political culture modeling and polity modeling. The book argues that an artificial polity model as a powerful research instrument could hardly be effective without the political attitude and, by extension, the political culture computational and simulation modeling theory, experiments and practice. This book: Summarizes the state of the art in computational modeling of political attitudes, with illustrations and examples featured throughout. Explores the different approaches to computational modeling and how the complexity requirements of political science should determine the direction of research and evaluation methods. Addresses the newly emerging discipline of computational political science. Discusses modeling paradigms, agent-based modeling and simulation, and complexity-based modeling. Discusses model classes in the fundamental areas of voting behavior and decision-making, collective action, ideology and partisanship, emergence of social uprisings and civil conflict, international relations, allocation of public resources, polity and institutional function, operation, development and reform, political attitude formation and change in democratic societies. This book is ideal for students who need a conceptual and operational description of the political attitude computational modeling phases, goals and outcomes in order to understand how political attitudes could be computationally modeled and simulated. Researchers, Governmental and international policy experts will also benefit from this book.

5122.08 рублей

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Balachandran Balakumar Applied Nonlinear Dynamics. Analytical, Computational and Experimental Methods

A unified and coherent treatment of analytical, computational and experimental techniques of nonlinear dynamics with numerous illustrative applications. Features a discourse on geometric concepts such as Poincare maps. Discusses chaos, stability and bifurcation analysis for systems of differential and algebraic equations. Includes scores of examples to facilitate understanding.

16399.25 рублей

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Valentin Ananikov P. Understanding Organometallic Reaction Mechanisms and Catalysis. Computational and Experimental Tools

Exploring and highlighting the new horizons in the studies of reaction mechanisms that open joint application of experimental studies and theoretical calculations is the goal of this book. The latest insights and developments in the mechanistic studies of organometallic reactions and catalytic processes are presented and reviewed. The book adopts a unique approach, exemplifying how to use experiments, spectroscopy measurements, and computational methods to reveal reaction pathways and molecular structures of catalysts, rather than concentrating solely on one discipline. The result is a deeper understanding of the underlying reaction mechanism and correlation between molecular structure and reactivity. The contributions represent a wealth of first-hand information from renowned experts working in these disciplines, covering such topics as activation of small molecules, C-C and C-Heteroatom bonds formation, cross-coupling reactions, carbon dioxide converison, homogeneous and heterogeneous transition metal catalysis and metal-graphene systems. With the knowledge gained, the reader will be able to improve existing reaction protocols and rationally design more efficient catalysts or selective reactions. An indispensable source of information for synthetic, analytical, and theoretical chemists in academia and industry.

14696.81 рублей

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Hojjat Adeli Computational Intelligence. Synergies of Fuzzy Logic, Neural Networks and Evolutionary Computing

Computational Intelligence: Synergies of Fuzzy Logic, Neural Networks and Evolutionary Computing presents an introduction to some of the cutting edge technological paradigms under the umbrella of computational intelligence. Computational intelligence schemes are investigated with the development of a suitable framework for fuzzy logic, neural networks and evolutionary computing, neuro-fuzzy systems, evolutionary-fuzzy systems and evolutionary neural systems. Applications to linear and non-linear systems are discussed with examples. Key features: Covers all the aspects of fuzzy, neural and evolutionary approaches with worked out examples, MATLAB® exercises and applications in each chapter Presents the synergies of technologies of computational intelligence such as evolutionary fuzzy neural fuzzy and evolutionary neural systems Considers real world problems in the domain of systems modelling, control and optimization Contains a foreword written by Lotfi Zadeh Computational Intelligence: Synergies of Fuzzy Logic, Neural Networks and Evolutionary Computing is an ideal text for final year undergraduate, postgraduate and research students in electrical, control, computer, industrial and manufacturing engineering.

10872.33 рублей

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Political Science has traditionally employed empirical research and analytical resources to understand, explain and predict political phenomena. One of the long-standing criticisms against empirical modeling targets the static perspective provided by the model-invariant paradigm. In political science research, this issue has a particular relevance since political phenomena prove sophisticated degrees of context-dependency whose complexity could be hardly captured by traditional approaches. To cope with the complexity challenge, a new modeling paradigm was needed. This book is concerned with this challenge. Moreover, the book aims to reveal the power of computational modeling of political attitudes to reinforce the political methodology in facing two fundamental challenges: political culture modeling and polity modeling. The book argues that an artificial polity model as a powerful research instrument could hardly be effective without the political attitude and, by extension, the political culture computational and simulation modeling theory, experiments and practice. This book: Summarizes the state of the art in computational modeling of political attitudes, with illustrations and examples featured throughout. Explores the different approaches to computational modeling and how the complexity requirements of political science should determine the direction of research and evaluation methods. Addresses the newly emerging discipline of computational political science. Discusses modeling paradigms, agent-based modeling and simulation, and complexity-based modeling. Discusses model classes in the fundamental areas of voting behavior and decision-making, collective action, ideology and partisanship, emergence of social uprisings and civil conflict, international relations, allocation of public resources, polity and institutional function, operation, development and reform, political attitude formation and change in democratic societies. This book is ideal for students who need a conceptual and operational description of the political attitude computational modeling phases, goals and outcomes in order to understand how political attitudes could be computationally modeled and simulated. Researchers, Governmental and international policy experts will also benefit from this book.

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