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 ...

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 ...

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...

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 ...

Protein NMR Spectroscopy, Second Edition combines a comprehensive theoretical treatment of NMR spectroscopy with an extensive exposition of the experimental techniques applicable to proteins and other biological macromolecules in solution. Beginning with simple theoretical models and experimental techniques, the book develops the complete repertoire of theoretical principles and experimental techniques necessary for understanding and implementing the most sophisticated NMR experiments. Imp...

Combining two important and growing areas of applied mathematics—control theory and modeling—this textbook introduces and builds on methods for simulating and tackling concrete problems in a variety of applied sciences.Emphasizing "learning by doing," the authors focus on examples and applications to real-world problems. An elementary presentation of advanced concepts, proofs to introduce new concepts, and carefully presented MATLAB® programs guide the reader through methods in opt...

Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little b...

The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria.In contrast to group contribution methods, which depend on an extremely ...

T. Koritsanszky, A. Volkov, M. Chodkiewicz: New Directions in Pseudoatom-Based X-Ray Charge Density Analysis.-B. Dittrich, D. Jayatilaka: Reliable Measurements of Dipole Moments from Single-Crystal Diffraction Data and Assessment of an In-Crystal Enhancement.-B. Engels, Th. C. Schmidt, C. Gatti, T. Schirmeister, R.F. Fink: Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment.-S. Fux, M. Reiher: Electron Density in Quantu...