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Author : S.R. Niketic
Publisher : Springer Science & Business Media
ISBN 13 : 3642930638
Total Pages : 220 pages
Book Rating : 4.6/5 (429 download)
Download or read book The Consistent Force Field written by S.R. Niketic and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 220 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Rui Fausto
Publisher : Springer Science & Business Media
ISBN 13 : 9401119740
Total Pages : 458 pages
Book Rating : 4.4/5 (11 download)
Download or read book Recent Experimental and Computational Advances in Molecular Spectroscopy written by Rui Fausto and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective. (short text) This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.
Author : M. P. Allen
Publisher : Oxford University Press
ISBN 13 : 9780198556459
Total Pages : 412 pages
Book Rating : 4.5/5 (564 download)
Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 1989 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
Author : Valerie Daggett
Publisher : Elsevier
ISBN 13 : 0080493785
Total Pages : 477 pages
Book Rating : 4.0/5 (84 download)
Download or read book Protein Simulations written by Valerie Daggett and published by Elsevier. This book was released on 2003-11-26 with total page 477 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations
Author : H Allcock
Publisher : Elsevier
ISBN 13 : 0323147518
Total Pages : 513 pages
Book Rating : 4.3/5 (231 download)
Download or read book Phosphorus-Nitrogen Compounds written by H Allcock and published by Elsevier. This book was released on 2012-12-02 with total page 513 pages. Available in PDF, EPUB and Kindle. Book excerpt: Phosphorus-Nitrogen Compounds: Cyclic, Linear, and High Polymeric Systems concerns itself with the chemistry of compounds containing alternating phosphorus - nitrogen atoms in the skeleton. The monograph aims to be an introduction to phosphorus-nitrogen chemistry, a review of advances in the field, and reference work. The text is divided into three parts. Part I covers the introduction, historical background, and nomenclature of phosphorus-nitrogen compounds and the theories in bonding and structure of phosphazenes and phosphazanes. Part II deals with reactions such as the synthesis of the phosphorus-nitrogen skeleton, hydrolysis of phosphazenes and phosphazanes, and the aminolysis of halophosphazenes. Part III discusses polymer chemistry and includes topics such as polymerization, depolymerization, and phosphazene polymers. The book is recommended for students and practitioners in the field of chemistry, especially those concerned with phosphorus nitrogen compounds and polymeric systems.
Author : James E. Mark
Publisher : Springer Science & Business Media
ISBN 13 : 0387690026
Total Pages : 1050 pages
Book Rating : 4.3/5 (876 download)
Download or read book Physical Properties of Polymers Handbook written by James E. Mark and published by Springer Science & Business Media. This book was released on 2007-03-21 with total page 1050 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers concise information on the properties of polymeric materials, particularly those most relevant to physical chemistry and chemical physics. Extensive updates and revisions to each chapter include eleven new chapters on novel polymeric structures, reinforcing phases in polymers, and experiments on single polymer chains. The study of complex materials is highly interdisciplinary, and new findings are scattered among a large selection of scientific and engineering journals. This book brings together data from experts in the different disciplines contributing to the rapidly growing area of polymers and complex materials.
Author : Andreas Klamt
Publisher : Elsevier
ISBN 13 : 0080455530
Total Pages : 247 pages
Book Rating : 4.0/5 (84 download)
Download or read book COSMO-RS written by Andreas Klamt and published by Elsevier. This book was released on 2005-07-26 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification. Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS. - The only book currently available on COSMO-RS technique - Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics - Includes illustrative examples of the COSMOtherm program
Author : Gennadiĭ Alekseevich Krestov
Publisher : Prentice Hall
ISBN 13 :
Total Pages : 368 pages
Book Rating : 4.3/5 (91 download)
Download or read book Ionic Solvation written by Gennadiĭ Alekseevich Krestov and published by Prentice Hall. This book was released on 1994 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive, widely-read anthology presents cogent and provocativearticles from differing political perspectives on major issues in post-World WarII America. The fourth edition is considerably expanded to include newselections on the AIDS epidemic, gay rights, the women's movement, and theClinton-Gore administration. In addition to articles by leading historians theeditors have chosen first-person accounts by participants in each of the issuesunder discussion, from Martin Luther King, Jr.'s "Letter from the BirminghamJail" to Al Gore's speech on environmentalism. With lively introductions to eachsection providing a context for the articles, this book helps students makesense of the tumultuous world of our time.
Author : Giovanni Ciccotti
Publisher : MDPI
ISBN 13 : 3906980650
Total Pages : 627 pages
Book Rating : 4.9/5 (69 download)
Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy
Author : Daan Frenkel
Publisher : Elsevier
ISBN 13 : 0080519989
Total Pages : 661 pages
Book Rating : 4.0/5 (85 download)
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Author : Tamar Schlick
Publisher : Springer Science & Business Media
ISBN 13 : 0387224645
Total Pages : 669 pages
Book Rating : 4.3/5 (872 download)
Download or read book Molecular Modeling and Simulation written by Tamar Schlick and published by Springer Science & Business Media. This book was released on 2013-04-18 with total page 669 pages. Available in PDF, EPUB and Kindle. Book excerpt: Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
Author : Mark S. Kemp
Publisher : Nova Science Publishers
ISBN 13 : 9781536160550
Total Pages : 184 pages
Book Rating : 4.1/5 (65 download)
Download or read book An Introduction to Molecular Dynamics written by Mark S. Kemp and published by Nova Science Publishers. This book was released on 2019 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt: "In the opening chapter of An Introduction to Molecular Dynamics, the method of statistical geometry, based on the construction of a Voronoi polyhedral, is applied to the pattern recognition of atomic environments and to the investigation of the local order in molecular dynamics-simulated materials. Next, the authors discuss the methodology of bimolecular simulations and their advancements, as well as their applications in the field of nanoparticle-biomolecular interactions. The theory of molecular dynamics simulation and some of the recent molecular dynamics methods such as steered molecular dynamics, umbrella sampling, and coarse-grained simulation are also discussed. The use of auxiliary programs in the cases of modified cyclodextrins is discussed. Additionally, results from molecular dynamics studies on cases of inclusion compounds of molecules of different sizes and shapes encapsulated in the same host cyclodextrin have been examined and compared. In closing, the authors discuss the methodology of molecular dynamics simulation with a non-constant force field. In the context of molecular simulations, the term "force field" refers to a set of equations and parameters for the calculation of forces acting on the particles of the system and its potential energy"--
Author : Frank Jensen
Publisher : John Wiley & Sons
ISBN 13 : 1118825950
Total Pages : 1056 pages
Book Rating : 4.1/5 (188 download)
Download or read book Introduction to Computational Chemistry written by Frank Jensen and published by John Wiley & Sons. This book was released on 2016-12-14 with total page 1056 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3
Author : Greta Pifat
Publisher : Springer Science & Business Media
ISBN 13 : 1468444786
Total Pages : 370 pages
Book Rating : 4.4/5 (684 download)
Download or read book Supramolecular Structure and Function written by Greta Pifat and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: The molecular basis of life has been a rapidly growing field of science. There is perhaps no other field where such diverse profiles of scientists, ranging from applied mathematicians and theoretical physicists to experimental biologists and medical doctors (physicians), are compelled to communicate and even to col laborate. This diversity makes the exchange of information richer but at the same time more cumbersome. One way to facilitate the exchange of information and to overcome the barriers between the different languages used by physicists, chemists and biologists is to organize a meeting on a subject of common interest. A par ticularly suitable form of such a meeting for younger scientists is a school at an undergraduate or postgraduate level. This volume contains a collection of lectures presented at the International Summer School in Biophysics, held under the title "Supramolecular Structure and Function" in Dubrovnik, Yugoslavia, in September 1981. The topics discussed at the school were inter- and intramolecular interactions in biological systems, and structure, organization and function of biological macromole cules and supramolecular structures. Although not all the lectures could be prepared in a written form on time for publication, we hope that the present volume contains valuable up-to-date infor mation on various aspects of the molecular basis of life. We wish to express our gratitude to the eminent authors and to state that, having received so much valuable assistance from them, we as editors can only attach our names to apologies for any erro~s that may remain.
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0470126108
Total Pages : 502 pages
Book Rating : 4.4/5 (71 download)
Download or read book Reviews in Computational Chemistry, Volume 6 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 6 of the successful series 'Reviews in Computational Chemistry' contains articles of interest to pharmaceutical chemists, biological chemists, chemical engineers, inorganic and organometallic chemists, synthetic organic chemists, polymer chemists, and theoretical chemists. The series is designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise.
Author : Peter Comba
Publisher : John Wiley & Sons
ISBN 13 : 3527615288
Total Pages : 207 pages
Book Rating : 4.5/5 (276 download)
Download or read book Molecular Modeling of Inorganic Compounds written by Peter Comba and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: In many branches of chemistry, Molecular Modeling is a well-established and powerful tool when complex structures are investigated. This book shows how the method can be successfully applied to inorganic and coordination compounds. In the first part, a general introduction to Molecular Modeling is given, which will be of use for chemists in all areas. The second part contains a discussion of many carefully selected examples, chosen to illustrate the wide range of applicability and the approaches being taken to dealing with some of the difficulties encountered in modeling metal complexes. In the third part, the reader is instructed how to apply Molecular Modeling to a new system. The authors take special care to highlight the possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable for everyone working in or entering the field.
Author : Robert Brasseur
Publisher : CRC Press
ISBN 13 : 9780849363764
Total Pages : 236 pages
Book Rating : 4.3/5 (637 download)
Download or read book Molecular Description of Biological Membrane Components by Computer Aided Conformational Analysis written by Robert Brasseur and published by CRC Press. This book was released on 1990-09-25 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: The goal of these two volumes is to help fill the gap between theory and experiment in membrane science. This is the only work available today which covers the domain of computer-aided conformational analyses of membranes. Written in a detailed, yet comprehensive manner, this book uses the semi-empirical approach as a way to give a molecular description of the membrane structure in organized systems. This interesting work establishes the validity and quality of the prediction by making a permanent comparison with the experimental data. This reference aims to use this comparison to open a new avenue in the molecular description of the biological membrane. Those involved with biochemistry, biophysics, pharmacology, and biology will find these volumes interesting and informative.
