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.
Download or read book Computer Assisted Modeling written by National Research Council and published by National Academies Press. This book was released on 1987-02-01 with total page 186 pages. Available in PDF, EPUB and Kindle. Book excerpt: In much of biology, the search for understanding the relation between structure and function is now taking place at the macromolecular level. Proteins, nucleic acids, and polysaccharides are macromolecule--polymers formed from families of simpler subunits. Because of their size and complexity, the polymers are capable of both inter- and intramolecular interactions. These interactions confer upon the polymers distinctive three-dimensional shapes. These tertiary configurations, in turn, determine the function of the macromolecule. Computers have become so inextricably involved in empirical studies of three-dimensional macromolecular structure that mathematical modeling, or theory, and experimental approaches are interrelated aspects of a single enterprise.
Download or read book Molecular Dynamics Simulation Studies of Liquid Water and Aqueous Ionic Solutions written by James Edward Roberts and published by . This book was released on 1995 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2002-05-17 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to examine some of the important aspects of recent progress in the use of molecular simulation for investigating fluids. It encompasses both Monte Carlo and molecular dynamic techniques providing details of theory, algorithms and implementation.
Download or read book Computer Simulation in Chemical Physics written by M.P. Allen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.
Download or read book Molecular Dynamics Simulations in Bulk Liquids and at Liquid Surfaces written by Ilya Chorny and published by . This book was released on 2003 with total page 310 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electronic Effects in Organic Chemistry written by Barbara Kirchner and published by Springer. This book was released on 2014-10-27 with total page 197 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students
Download or read book Quantum Mechanical Molecular Mechanical Approaches for the Investigation of Chemical Systems Recent Developments and Advanced Applications written by Thomas S. Hofer and published by Frontiers Media SA. This book was released on 2018-11-28 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt: The QM/MM method, short for quantum mechanical/molecular mechanical, is a highly versatile approach for the study of chemical phenomena, combining the accuracy of quantum chemistry to describe the region of interest with the efficiency of molecular mechanical potentials to represent the remaining part of the system. Originally conceived in the 1970s by the influential work of the the Nobel laureates Martin Karplus, Michael Levitt and Arieh Warshel, QM/MM techniques have evolved into one of the most accurate and general approaches to investigate the properties of chemical systems via computational methods. Whereas the first applications have been focused on studies of organic and biomolecular systems, a large variety of QM/MM implementations have been developed over the last decades, extending the range of applicability to address research questions relevant for both solution and solid-state chemistry as well. Despite approaching their 50th anniversary in 2022, the formulation of improved QM/MM methods is still an active field of research, with the aim to (i) extend the applicability to address an even broader range of research questions in chemistry and related disciplines, and (ii) further push the accuracy achieved in the QM/MM description beyond that of established formulations. While being a highly successful approach on its own, the combination of the QM/MM strategy with other established theoretical techniques greatly extends the capabilities of the computational approaches. For instance the integration of a suitable QM/MM technique into the highly successful Monte-Carlo and molecular dynamics simulation protocols enables the description of the chemical systems on the basis of an ensemble that is in part constructed on a quantum-mechanical basis. This eBook presents the contributions of a recent Research Topic published in Frontiers in Chemistry, that highlight novel approaches as well as advanced applications of QM/MM method to a broad variety of targets. In total 2 review articles and 10 original research contributions from 48 authors are presented, covering 12 different countries on four continents. The range of research questions addressed by the individual contributions provide a lucid overview on the versatility of the QM/MM method, and demonstrate the general applicability and accuracy that can be achieved for different problems in chemical sciences. Together with the development of improved algorithms to enhance the capabilities of quantum chemical methods and the continuous advancement in the capacities of computational resources, it can be expected that the impact of QM/MM methods in chemical sciences will be further increased already in the near future.
Download or read book Nanofluidics written by Zhigang Li and published by CRC Press. This book was released on 2018-11-05 with total page 410 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to nanofluidics in a simple manner and can be easily followed by senior undergraduate students, graduate students, and other researchers who have some background in fluid mechanics. The book covers the main topics about the fundamentals of nanofluidics and how it differs from classic fluid mechanics. It also describes the methodologies of nanofluidics, including numerical approaches, e.g., molecular dynamics simulation and experimental techniques. Fundamental physics and new phenomena in nanofluidics are the major concerns of this book. The author goes on to discuss nanocofinements and the parameters that affect the fluid dynamics at the nanoscale and make flow analysis complex. These parameters accommodate rich, new flow phenomena that may not be observed at the macro- and microscale. Although not all of the new phenomena will find widespread applications, the physics underlying these new phenomena may offer insights for other fields. This is one of the reasons why this book emphasizes the mechanisms of various flow fashions. Explores the unique characteristics of nanoscale flows and related properties Reviews the latest research of nanoscale ion transport and its applications Discusses the fluid flows in nanoconfinements in a unique manner based on the author's original research Incorporates important applications of nanofluidics throughout.
Download or read book Molecular Modeling and Dynamics of Bioinorganic Systems written by Lucia Banci and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 471 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.
Download or read book Molecular Dynamics of Chemical Reactions in Solution written by John Peter Bergsma and published by . This book was released on 1986 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Adsorption on Silica Surfaces written by Eugene Papirer and published by CRC Press. This book was released on 2000-04-05 with total page 774 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Progresses from theoretical issues to applications. Contains a historical overview, in-depth considerations of various scenarios of silica adsorption, and results from the latest research. Invaluable for broad coverage of the expanding field of silica research."
Download or read book Specific Ion Effects written by Werner Kunz and published by World Scientific. This book was released on 2010 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specific ion effects are important in numerous fields of science and technology. This book summarizes the main ideas that came up over the years. It presents the efforts of theoreticians and supports it by the experimental results stemming from various techniques.
Download or read book Molecular Quantum Dynamics written by Fabien Gatti and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 281 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.
Download or read book Atomic Clusters Theory Experiments written by Ambrish Kumar Srivastava and published by Frontiers Media SA. This book was released on 2022-01-03 with total page 108 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Solvation Effects on Molecules and Biomolecules written by Sylvio Canuto and published by Springer Science & Business Media. This book was released on 2010-07-03 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
