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Practical Aspects of Computational Chemistry I
Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder s...
Multiscale Modelling and Simulation
In August 2003, ETHZ Computational Laboratory (CoLab), together with the Swiss Center for Scientific Computing in Manno and the Universit della Svizzera Italiana (USI), organized the Summer School in "Multiscale Modelling and Simulation" in Lugano, Switzerland. This summer school brought together experts in different disciplines to exchange ideas on how to link methodologies on different scales. Relevant examples of practical interest include: structural analysis of materials, flow through porous media, turbulent transport in high Reynolds number flows, large-scale molecular dynamic simulations, ab-initio physics and chemistry, and a multitude of others. Though multiple scale models are not new, the topic has recently taken on a new sense of urgency. A number of hybrid approaches are now created in which ideas coming from distinct disciplines or modelling approaches are unified to produce new and computationally efficient techniques
Electron Correlations and Materials Properties
This volume, the proceedings of a 1998 international workshop, provides experimental evidence of the effects of correlation on the physical, chemical, and mechanical properties of materials, as well as the theoretical/computational methodology that has been developed for their study.
Handbook of Solid State Chemistry, 6 Volume Set
This most comprehensive and unrivaled compendium in the field provides an up-to-date account of the chemistry of solids, nanoparticles and hybrid materials. Following a valuable introductory chapter reviewing important synthesis techniques, the handbook presents a series of contributions by about 150 international leading experts -- the "Who's Who" of solid state science. Clearly structured, in six volumes it collates the knowledge available on solid state chemistry, starting from the synthesis, and modern methods of structure determination. Understanding and measuring the physical properties of bulk solids and the theoretical basis of modern computational treatments of solids are given ample space, as are such modern trends as nanoparticles, surface properties and heterogeneous catalysis. Emphasis is placed throughout not only on the design and structure of solids but also on practical applications of these novel materials in real chemical situations.
Modern Mössbauer Spectroscopy
This book presents an overview of the latest Mössbauer spectroscopy research. It sheds light on various cutting-edge research subjects: (i) nuclear resonance scattering experiments implemented at synchrotron radiation facilities, e.g., ESRF, DESY and Spring-8; (ii) multidisciplinary materials research related to chemistry, biology, geoscience, molecular magnetism of metal complexes, batteries, and magnetism; (iii) novel imaging techniques based on probing diffusion in solids using Mössbauer spectroscopy. The first three chapters introduce recent research on modern Mössbauer spectroscopy, including nuclear resonant scattering experiments and development of related techniques at synchrotron...
Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials
A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.
Cultures of Prediction
A probing examination of the dynamic history of predictive methods and values in science and engineering that helps us better understand today’s cultures of prediction. The ability to make reliable predictions based on robust and replicable methods is a defining feature of the scientific endeavor, allowing engineers to determine whether a building will stand up or where a cannonball will strike. Cultures of Prediction, which bridges history and philosophy, uncovers the dynamic history of prediction in science and engineering over four centuries. Ann Johnson and Johannes Lenhard identify four different cultures, or modes, of prediction in the history of science and engineering: rational, em...
Performance Analysis and Grid Computing
Past and current research in computer performance analysis has focused primarily on dedicated parallel machines. However, future applications in the area of high-performance computing will not only use individual parallel systems but a large set of networked resources. This scenario of computational and data Grids is attracting a great deal of attention from both computer and computational scientists. In addition to the inherent complexity of parallel machines, the sharing and transparency of the available resources introduces new challenges on performance analysis, techniques, and systems. In order to meet those challenges, a multi-disciplinary approach to the multi-faceted problems of performance is required. New degrees of freedom will come into play with a direct impact on the performance of Grid computing, including wide-area network performance, quality-of-service (QoS), heterogeneity, and middleware systems, to mention only a few.
International Advanced Researches & Engineering Congress 2017 Proceeding Book
INTERNATIONAL WORKSHOPS (at IAREC'17) (This book inclueds English (main) and Turkish languages) International Workshop on Mechanical Engineering International Workshop on Mechatronics Engineering International Workshop on Energy Systems Engineering International Workshop on Automotive Engineering and Aerospace Engineering International Workshop on Material Engineering International Workshop on Manufacturing Engineering International Workshop on Physics Engineering International Workshop on Electrical and Electronics Engineering International Workshop on Computer Engineering and Software Engineering International Workshop on Chemical Engineering International Workshop on Textile Engineering I...
