Solvation Effects On Molecules And Biomolecules
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Solvation Effects on Molecules and Biomolecules
Author | : Sylvio Canuto |
Publsiher | : Springer Science & Business Media |
Total Pages | : 536 |
Release | : 2010-07-03 |
Genre | : Science |
ISBN | : 9781402082702 |
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This volume is an interdisciplinary treatise on the theoretical approach to solvation problems. It describes the essential details of the theoretical methods and places them into the context of modern applications, and hence is of broad interest to theoreticians and experimentalists. The assembly of these modern methods and applications into one volume is a unique contribution to date and gives a broad and ample description of the field in its present stage of development.
Molecular Theory of Solvation
Author | : F. Hirata |
Publsiher | : Springer Science & Business Media |
Total Pages | : 366 |
Release | : 2006-04-11 |
Genre | : Science |
ISBN | : 9781402025907 |
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Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of "solvation" has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent. The main machinery employed here is the reference-interaction-site-model (RISM) theory, which is combined with other tools in theoretical chemistry and physics: the ab initio and density functional theories in quantum chemistry, the generalized Langevin theory, and the molecular simulation techniques. This book will be of benefit to graduate students and industrial scientists who are struggling to find a better way of accounting and/or predicting "solvation" properties.
Solvent Effects and Chemical Reactivity
Author | : Orlando Tapia,Juan Bertrán |
Publsiher | : Springer Science & Business Media |
Total Pages | : 380 |
Release | : 2006-04-11 |
Genre | : Science |
ISBN | : 9780306469312 |
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This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions. The importance of getting a good understanding of surrounding media effects on chemical reacting system is difficult to overestimate. Applications go from condensed phase chemistry, biochemical reactions in vitro to biological systems in vivo. Catalysis is a phenomenon produced by a particular system interacting with the reacting subsystem. The result may be an increment of the chemical rate or sometimes a decreased one. At the bottom, catalytic sources can be characterized as a special kind of surrounding medium effect. The materials involving in catalysis may range from inorganic components as in zeolites, homogenous components, enzymes, catalytic antibodies, and ceramic materials. . With the enormous progress achieved by computing technology, an increasing number of models and phenomenological approaches are being used to describe the effects of a given surrounding medium on the electronic properties of selected subsystem. A number of quantum chemical methods and programs, currently applied to calculate in vacuum systems, have been supplemented with a variety of model representations. With the increasing number of methodologies applied to this important field, it is becoming more and more difficult for non-specialist to cope with theoretical developments and extended applications. For this and other reasons, it is was deemed timely to produce a book where methodology and applications were analyzed and reviewed by leading experts in the field.
The Electronic Transitions of Molecular Oxygen
Author | : Mikkel Bregnhøj |
Publsiher | : Springer |
Total Pages | : 151 |
Release | : 2018-12-15 |
Genre | : Science |
ISBN | : 9783030031831 |
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This book presents the fundamentals and the state of the art of the photophysics of molecular oxygen. The author examines optical transitions between the lowest-lying electronic states in molecular oxygen and how these transitions respond to perturbation, either from an organic molecule or from the plasmon field of a metal nanoparticle. We live on a planet filled with light and oxygen. The interaction between these two components forms the basis of excited state chemistry spanning the fields of synthetic organic chemistry, materials chemistry, molecular biology, and photodynamic treatment of cancer. Still, the fundamental ways in which oxygen is affected by light is an active subject of research and is continually being developed and rationalized. In this book, readers will learn that singlet oxygen, the excited state of oxygen that exhibits unique chemical reactivity, can be selectively made via direct optical excitation of oxygen in a sensitizer-free system. Readers will also discover that this approach can perturb living cells differently depending on the singlet oxygen “dose”.
Frontiers in Computational Chemistry Volume 1
Author | : Zaheer Ul-Haq,Jeffry D. Madura |
Publsiher | : Elsevier |
Total Pages | : 362 |
Release | : 2015-12-14 |
Genre | : Science |
ISBN | : 9781608058648 |
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Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more. Brings together a wide range of research into a single collection to help researchers keep up with new methods Uniquely focuses on computational chemistry approaches that can accelerate drug design Makes a solid connection between experiment and computation and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics, with particular focus on the integration of computational methods with experimental data
Determination of Liquid Water Structure
Author | : E. Clementi |
Publsiher | : Springer |
Total Pages | : 132 |
Release | : 1976-11-20 |
Genre | : Science |
ISBN | : UCAL:B4493494 |
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One should distinguish between coordination numbers and hydration numbers. Following Bockris
Quantum Modeling of Complex Molecular Systems
Author | : Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld |
Publsiher | : Springer |
Total Pages | : 523 |
Release | : 2015-10-13 |
Genre | : Science |
ISBN | : 9783319216263 |
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This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.
Labs on Chip
Author | : Eugenio Iannone |
Publsiher | : CRC Press |
Total Pages | : 1351 |
Release | : 2018-09-03 |
Genre | : Medical |
ISBN | : 9781351832069 |
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Labs on Chip: Principles, Design and Technology provides a complete reference for the complex field of labs on chip in biotechnology. Merging three main areas— fluid dynamics, monolithic micro- and nanotechnology, and out-of-equilibrium biochemistry—this text integrates coverage of technology issues with strong theoretical explanations of design techniques. Analyzing each subject from basic principles to relevant applications, this book: Describes the biochemical elements required to work on labs on chip Discusses fabrication, microfluidic, and electronic and optical detection techniques Addresses planar technologies, polymer microfabrication, and process scalability to huge volumes Presents a global view of current lab-on-chip research and development Devotes an entire chapter to labs on chip for genetics Summarizing in one source the different technical competencies required, Labs on Chip: Principles, Design and Technology offers valuable guidance for the lab-on-chip design decision-making process, while exploring essential elements of labs on chip useful both to the professional who wants to approach a new field and to the specialist who wants to gain a broader perspective.