الصفحة 33
الصفحة 33
Computational Quantum Mechanics for Materials Engineers : The EMTO Method and Applications
Computational Quantum Mechanics for Materials Engineers describes new approaches to the modelling of disordered alloys that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques to establish a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates. The practical success of these approaches to applications in all of these areas are covered in detail. The new EMTO-CPA method is detailed, including its application in alloys to model structural stability and elastic properties of random alloys of arbitrary composition and the effect of alloying elements on elastic stiffnesses stacking fault energies and structural parameters. The EMTO-CPA method makes new approaches to computational alloy design feasible. Computational Quantum Mechanics for Materials Engineers shows how the technique will soon allow materials engineers to become "quantum blacksmiths
Computational Multiscale Modeling of Fluids and Solids : Theory and Applications
The book includes the micro-scale, the meso-scale and the macro-scale. The chapters follow this classification. The book will explain in detail many tricks of the trade of some of the most important methods and techniques that are used to simulate materials on the perspective levels of spatial and temporal resolution. Case studies are occasionally included to further illustrate some methods or theoretical considerations. Example applications for all techniques are provided, some of which are from the author’s own contributions to some of the research areas. Methods are explained, if possible, on the basis of the original publications but also references to standard text books established in the various fields are mentioned.
Computational methods for protein structure prediction and modeling ; Vol.1 : Basic Characterization
Volume one of this two volume sequence focuses on the basic characterization of known protein structures as well as structure prediction from protein sequence information. The 11 chapters provide an overview of the field, covering key topics in modeling, force fields, classification, computational methods, and struture prediction.
Computational methods for nanoscale applications : Particles, plasmons and waves
Computational Methods for Nanoscale Applications: Particles, Plasmons and Waves presents new perspectives on modern nanoscale problems where fundamental science meets technology and computer modeling. This book describes well-known computational techniques such as finite-difference schemes, finite element analysis and Ewald summation, as well as a new finite-difference calculus of Flexible Local Approximation MEthods (FLAME) that qualitatively improves the numerical accuracy in a variety of problems. Application areas in the book include long-range particle interactions in homogeneous and heterogeneous media, electrostatics of colloidal systems, wave propagation in photonic crystals, photonic band structure, plasmon field enhancement, and metamaterials with backward waves and negative refraction.
Computational Mechanics of Composite Materials : Sensitivity, Randomness and Multiscale Behaviour
The Engineering Materials and Processes series focuses on all forms of materials and the processes used to synthesise and formulate them as they relate to the various engineering disciplines. The series deals with a diverse range of materials: ceramics; metals (ferrous and non-ferrous); semiconductors; composites, polymers biomimetics etc. Each monograph in the series will be written by a specialist and will demonstrate how enhancements in materials and the processes associated with them can improve performance in the field of engineering in which they are used.
Computational Materials Chemistry : Methods and Applications
As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems.
Computational Life Sciences ; Vol. 3695 ; 1st International Symposium, CompLife 2005, Konstanz, Germany, September 25-27, 2005, Proceedings
This book constitutes the refereed proceedings of the First International Symposium on Computational Life Sciences, CompLife 2005, held in Konstanz, Germany in September 2005. The integration of knowledge in the life sciences is continuing apace with ev- increasingimportancebeing placedoncomputer-basedmethodsofdata capture, analysis, and knowledge representation. Today, our many di?erent sciences are providing us with a sea of information: it is the handling of this in?ux that is becoming a key discovery and regulatory question. The solutions to these problems will result in advancements to all of the involved sciences and will be highly in?uential both in the selection of the areas scientists seek to investigate and also on their success. For this to happen, it is crucial to establish an open and lively exchange between computer scientists, biologists, and chemists. To encourage precisely this type of exchange, crossing the borders of the sciences, we organized the 1st Symposium on Computational Life Science in Konstanz, Germany(September 25 27,2005).
Computational drug discovery and design
Provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery.
Computational drug discovery : methods and application
Covers a wide range of cutting-edge computational technologies and computational chemistry methods that are transforming drug discovery. The book delves into recent advances, particularly focusing on artificial intelligence (AI) and its application for protein structure prediction, AI-enabled virtual screening, and generative modeling for compound design. Additionally, it covers key technological advancements in computing such as quantum and cloud computing that are driving innovations in drug discovery.
Computational Chemistry and Molecular Modeling : Principles and Applications
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included.
Comets and the Origin and Evolution of Life
Nine years after the publication of Comets and the Origin and Evolution of Life, one of the pioneering books in Astrobiology, this second edition revisits the role comets may have played in the origins and evolution of life. Recent analyses of Antarctic micrometeorites and ancient rocks in Australia and South Africa, the continuing progress in discovering complex organic macromolecules in comets, protostars and interstellar clouds, new insights into organic synthesis in comets, and numerical simulations of comet impacts on the Earth and other members of the solar system yield a spectacular wealth of new results.
Comets : Nature, Dynamics, Origin, and their Cosmogonical Relevance
The book covers the most recent ideas about the nature and dynamics of comets, including a thorough discussion on Oort cloud dynamics which has not received due attention in other books on the subject. It also discusses the most relevant aspects of the physics and chemistry of comet nuclei, highlighting their importance as relics of the protoplanetary disk and, perhaps, as carriers of water and organics that permitted the development of life on Earth. The book contains several tables with useful data, and an ample bibliography covering the most recent work as well as some historical key contributions to the subject. It may be suitable as a textbook for graduate students with some basic knowledge of celestial mechanics and astrophysics, as well as a consult book for comet researchers, or researchers from other related fields willing to start working on comets, or get an updated view of the subject.
Combustion : Physical and Chemical Fundamentals, Modeling and Simulation, Experiments, Pollutant Formation
The actual fourth edition presents a completely restructured book: Mathematical Formulae and derivations as well as the space-consuming reaction mechanisms have been replaced from the text to appendix. A new chapter discusses the impact of combustion processes on the earth’s atmosphere, the chapter on auto-ignition is extended to combustion in Otto- and Diesel-engines, and the chapters on heterogeneous combustion and on soot formation appear heavily revised.
Combined and Hybrid Adsorbents : Fundamentals and Applications
Adsorption is a separation process playing a fundamental role in several industrial areas, being used in both purification and bulk separations. The adsorbent used is the main parameter controlling the effectiveness of the process. Emerging new separations and the improvement of existing ones constitute the driving force for the development of new adsorbents with improved adsorbing properties.
Combinatorial Chemistry on Solid Supports
In this volume, state-of-the-art solid-phase synthesis is presented from different angles. Ranging from methodology development to application in the synthesis of complex native and designed structures, a complete overview is presented. We are confident that addressing the fascinating interface between chemistry and biology is only possible by innovative methods in both disciplines. Combinatorial chemistry is surely one of these.This book, written by an international group of renowned experts in their respective field, covers recent advances in important topics regarding combinatorial chemistry on solid supports
Color Atlas of Immunocytochemistry in Diagnostic Cytology
Color Atlas of Immunocytochemistry in Diagnostic Cytology is an illustrated practical handbook that allows for quick reference in the selection and interpretation of markers in specific differential diagnoses in the daily practice of Diagnostic Cytology. This atlas includes 299 color illustrations.
Colloids for Nano- and Biotechnology
This volume contains a selection of the papers presented at the 9th Conference on Colloid Chemistry. A colloid chemical approach to nano- and biotechnology was one of the main topics of the meeting held in Siófok, Hungary in October 2007. It was organized by the Hungarian Chemical Society in cooperation with leading Hungarian universities and the Hungarian Academy of Sciences. The contributions demonstrated the progress of the field and supported that "The world of neglected dimensions" should not be neglected at all in modern material sciences and technologies. This volume is intended for professionals dealing with fundamental research or development of industrial applications, who encounter colloids, nanostructures, and interfacial phenomena during their work.
Collagen : Primer in Structure, Processing and Assembly
This volume of Topics in Current Chemistry is an attempt to update and compile the biochemical, molecular knowledge of the still growing family of collagenous proteins. Its intention is to provide a comprehensive summary of all mechanisms known to be involved in synthesis, processing and deposition of collagen molecules, all of which are apparently shared by any known collagen type as part of a common biosynthetic route. From the intracellular initiation of protein translation to the extracellular deposition of mature molecules into the scaffold of the preformed tissue texture, collagen biosynthesis exhibits a profile of mechanisms absolutely unique when compared to other proteins
Collaborative and Distributed Chemical Engineering : From Understanding to Substantial Design Process Support; Results of the IMPROVE Project
The focus of IMRPOVE is on understanding, formalizing, evaluating, and, consequently, improving design processes in chemical engineering. In particular, IMPROVE focuses on conceptual design and basic engineering, where the fundamental decisions concerning the design or redesign of a chemical plant are undertaken.
Cold-Water Corals and Ecosystems
Following the exciting exploration of hot vent and cold seep ecosystems, the rediscovery of cold-water coral ecosystems with high-technology instrumentation is currently another hot topic in multidisciplinary marine research. Conventionally, coral reefs are regarded as restricted to warm and well-illuminated tropical seas, not associated with cold and dark waters of higher latitudes. However, ongoing scientific missions have shed light on the global significance of this overlooked ecosystem. Cold-water coral ecosystems are involved in the formation of large seabed structures such as reefs and giant carbonate mounds, and they represent unexploited paleo-environmental archives of earth history. Like their tropical cousins, cold-water coral ecosystems harbour rich species diversity. Despite the great water depths, commercial interests overlap more and more with the coral occurrences. Human activities already impinge directly on cold-water coral reefs causing severe damage to this vulnerable ecosystem. In this volume, the current key institutions involved in cold-water coral research have contributed 62 state-of-the-art articles from geology and oceanography to biology and conservation.
