Computer-Assisted Structure Elucidation (CASE) systems are a combination of software algorithms and tools to support and enable chemists and spectroscopists engaged in the process of molecular structure elucidation via the analysis of spectroscopic data. These expert systems dramatically reduce the time associated with structure elucidation and improve the reliability of the results. Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation describes the principles on wh...

Here, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks of the expert system and essential features of the mathematical algorithms used. Graduate and PhD students...

The Finite Element Method for Solid and Structural Mechanics is the key text and reference for engineers, researchers and senior students dealing with the analysis and modeling of structures, from large civil engineering projects such as dams to aircraft structures and small engineered components. This edition brings a thorough update and rearrangement of the book's content, including new chapters on: - Material constitution using representative volume elements - Differential geometry and ...

This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR.

Quantum computers can (in theory) solve certain problems far faster than a classical computer running any known classical algorithm. While existing technologies for building quantum computers are in their infancy, it is not too early to consider their scalability and reliability in the context of the design of large-scale quantum computers. To architect such systems, one must understand what it takes to design and model a balanced, fault-tolerant quantum computer architecture. The goal of ...

Unique in its clarity, examples and range, Physical Mathematics explains as simply as possible the mathematics that graduate students and professional physicists need in their courses and research. The author illustrates the mathematics with numerous physical examples drawn from contemporary research. In addition to basic subjects such as linear algebra, Fourier analysis, complex variables, differential equations and Bessel functions, this textbook covers topics such as the singular-value ...

Presenting cutting-edge research and development within multiscale modeling techniques and frameworks, Multiscale Analysis of Deformation and Failure of Materials systematically describes the background, principles and methods within this exciting new & interdisciplinary field.The author’s approach emphasizes the principles and methods of atomistic simulation and its transition to the nano and sub-micron scale of a continuum, which is technically important for nanotechnology and bi...

Many books explain the theory of atomistic computer simulations; this book teaches you how to run themThis introductory "how to" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the...

This book is a collection of lecture notes and contributions in “Summer School on Diversities in Quantum Computation/Information” held on 1-5 August, 2010 at U-Community Hotel, Higashi-Osaka, Japan. Lecturers are world class authorities in respective areas in quantum information and quantum computing including physics, mathematics, chemistry and information science. They lectured on cutting-edge research frontiers where they are currently working, including quantum error correction, relati...

Examines the intersection of quantum information and chemical physicsThe Advances in Chemical Physics series is dedicated to reviewing new and emerging topics as well as the latest developments in traditional areas of study in the field of chemical physics. Each volume features detailed comprehensive analyses coupled with individual points of view that integrate the many disciplines of science that are needed for a full understanding of chemical physics.Thi...

Computational Materials Engineering is an advanced introduction to the computer-aided modeling of essential material properties and behavior, including the physical, thermal and chemical parameters, as well as the mathematical tools used to perform simulations. Its emphasis will be on crystalline materials, which includes all metals. The basis of Computational Materials Engineering allows scientists and engineers to create virtual simulations of material behavior and properties, to better ...

The book provides an overview of the most advanced quantum informational geometric techniques, which can help quantum communication theorists analyze quantum channels, such as security or additivity properties. Each section addresses an area of major research of quantum information theory and quantum communication networks. The authors present the fundamental theoretical results of quantum information theory, while also presenting the details of advanced quantum ccommunication protocols wi...