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Handbook of Computational Quantum Chemistry
This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.
Directory of Graduate Research
Faculties, publications and doctoral theses in departments or divisions of chemistry, chemical engineering, biochemistry and pharmaceutical and/or medicinal chemistry at universities in the United States and Canada.
Stem-Cell Nanoengineering
Stem Cell Nanoengineering reviews the applications of nanotechnology in the fields of stem cells, tissue engineering, and regenerative medicine. Topics addressed include various types of stem cells, underlying principles of nanobiotechnology, the making of nano-scaffolds, nano tissue engineering, applications of nanotechnology in stem cell tracking and molecular imaging, nano-devices, as well as stem cell nano-engineering from bench to bedside. Written by renowned experts in their respective fields, chapters describe and explore a wide variety of topics in stem cell nanoengineering, making the book a valuable resource for both researchers and clinicians in biomedical and bioengineering fields.
Computational Approaches for Identifying Drugs Against Alzheimer's Disease
Alzheimer’s disease is the most common form of dementia which is incurable. Although some kinds of memory loss are normal during aging, these are not severe enough to interfere with the level of function. ß-Secretase is an important protease in the pathogenesis of Alzheimer’s disease. Some statine-based peptidomimetics show inhibitory activities to the ß-secretase. To explore the inhibitory mechanism, molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) studies on these analogues were performed. Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function o...
Nanomaterials: Design and Simulation
Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods from ab initio electronic structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented by coarse-graining and ...
Energetic Materials
Due to safety reasons, energetic materials are rarely studied at research facilities. Therefore, theoretical and empirical models are needed for studying the behavior of these materials. This book provides insight into the depth and breadth of theoretical and empirical models and experimental techniques being developed for energetic materials. It presents the latest research by US Department of Defense engineers and scientists, along with their academic and industrial research partners. Some of the topics and simulations discussed can be applied to other classes of chemical compounds, such as those used in the pharmaceutical industry.
Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals
The accurate determination of the structure of molecular systems provides information about the consequences of weak interactions both within and between molecules. These consequences impact the properties of the materials and the behaviour in interactions with other substances. The book presents modern experimental and computational techniques for the determination of molecular structure. It also highlights applications ranging from the simplest molecules to DNA and industrially significant materials. Readership: Graduate students and researchers in structural chemistry, computational chemistry, molecular spectroscopy, crystallography, supramolecular chemistry, solid state chemistry and physics, and materials science.
Handbook Of Carbon Nano Materials (Volumes 5-6)
The fifth and sixth volumes of the Handbook of Carbon Nano Materials focus on fundamental properties and key applications of graphene. Graphene, the thinnest known material made of a single atom thick sheet of carbon atoms arranged hexagonally, offers great opportunities for application development in nanotechnology. This handbook covers fundamental properties, characterization, chemical manipulation, and applications of graphene. Specific applications cover latest developments in chemical manipulation, thermodynamic characterization, energy conversion and storage, and biosensor development.
Trends and Perspectives in Modern Computational Science
This volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume.
Surface Plasmon Resonance Imaging
This book introduces the fundamentals, instruments, methodology, and applications of surface plasmon resonance imaging (SPRi) and related techniques. It provides an overview of SPRi development and an easy-to-understand interpretation of theory and operation principles. Some unique ideas proposed by the authors to design and set up SPRi devices and methods are disclosed for the first time. Crucial manipulation experiences are also summarized here, including chip surface functionalization, sensitivity enhancement and coupling of SPRi with other analytical techniques. The application of SPRi for molecular interaction study, featuring high throughput, label-freeness, and physiologically compatible analysis, is discussed in detail. This book is of interest and useful to a wide readership in bioanalytical chemistry, molecular biology, and many related interdisciplinary fields.
