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.
Download or read book Understanding Molecular Properties written by John S. Avery and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt: "The Theory of Atomic Spectra", surrrrnanzlllg all that was then known about the quantum theory of free atoms; and in 1961, J.S. Griffith published "The Theory of Transition Metal Ions", in which he combined the ideas in Condon and Shortley's book with those of Bethe, Schlapp, Penney and Van Vleck. All this work, however, was done by physicists, and the results were reported in a way which was more accessable to physicists than to chemists. In the meantime, Carl J. Ballhausen had been studying quantum theory with W. Moffitt at Harvard; and in 1962 (almost simultaneously with Griffith) he published his extremely important book, "Introduction to Ligand Field Theory". This influential book was written from the standpoint of a chemist, and it became the standard work from which chemists learned the quantum theory of transition metal complexes. While it treated in detail the group theoretical aspects of crystal field theory, Carl J. Ballhausen's book also emphasized the limitations of the theory. As he pointed out, it is often not sufficient to treat the central metal ion as free (apart from the influence of the charges on the surrounding ligands): - In many cases hybridization of metal and ligand orbitals is significant. Thus, in general. a molecular orbital treatment is needed to describe transition metal complexes. However, much of the group theory developed In connection with crystal field theory can also be used in the molecular orbital treatment.
Download or read book Molecular Structure written by Norman L. Allinger and published by John Wiley & Sons. This book was released on 2010-12-15 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: A guide to analyzing the structures and properties of organic molecules Until recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy. Molecular Structure delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by: Looking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations Discussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules Illustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect Covering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected Using molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures Authored by a founding father of computational chemistry, Molecular Structure broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology.
Download or read book Understanding Properties of Atoms Molecules and Materials written by Pranab Sarkar and published by CRC Press. This book was released on 2022-02-17 with total page 433 pages. Available in PDF, EPUB and Kindle. Book excerpt: In a technology driven civilization the quest for new and smarter materials is everlasting. They are required as platforms for developing new technologies or for improving an already existing technology. The discovery of a new material is no longer chance driven or accidental, but is based on careful reasoning structured by deep understanding of the microconstituents of materials - the atoms and molecules in isolation or in an assembly. That requires fair amount of exposure to quantum and statistical mechanics. `Understanding Properties of Atoms, Molecules and Materials' is an effort (perhaps the first ever) to bring all the necessary theoretical ingredients and relevant physical information in a single volume. The book introduces the readers (first year graduates) or researchers in material chemistry/engineering to elementary quantum mechanics of atoms, molecules and solids and then goes on to make them acquainted with methods of statistical mechanics (classical as well as quantum) along with elementary principles of classical MD simulation. The basic concepts are introduced with clarity and illustrated with easy to grasp examples, thus preparing the readers for an exploration through the world of materials - the exotic and the mundane. The emphasis has been on the phenomena and what shapes them at the fundamental level. A comprehensive description of modern designing principles for materials with examples is a unique feature of the book. The highlights of the book are comprehensive introduction and analysis of Quantum states of atoms and molecules The translational symmetry and quantum states in periodic and amorphous solids Band structure and tuning Classical and quantum statistics with applications to ideal gases (photons, phonons and electrons, molecules) Quantum states in type-I and type-II superconductors (elementary theory included) Magnetic materials, materials with GMR and CMR Shape memory effects in alloys and materials 2D materials (graphene and graphene analogus) NLO and photovoltaic materials Hydrogen storage material for mitigating the looming energy crisis Quantum states in low and high band gap semiconductors Semimetals Designer materials, etc. The volume is designed and organized to create interest in the science of materials and the silent revolution that is redefining the goals and boundaries of materials science continuously.
Download or read book Modeling of Molecular Properties written by Peter Comba and published by Wiley-VCH. This book was released on 2011-10-17 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.
Download or read book Molecular Biology of the Cell written by and published by . This book was released on 2002 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2023-07-13 with total page 868 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition's publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. - Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results - Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields - Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning
Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Download or read book Understanding the Properties of Matter written by Michael de Podesta and published by CRC Press. This book was released on 2020-05-18 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the Properties of Matter: 2nd Edition takes a unique phenomenological approach to the presentation of matter, materials, and solid-state physics. After an overview of basic ideas and a reminder of the importance of measurement, the author considers in turn gases, solids, liquids, and phase changes. For each topic, the focus is on "what happens." After a preliminary examination of data on the properties of matter, the author raises, then addresses a series of questions concerning the data. It is only in answering these questions that he adopts the theoretical approach to the properties of matter. This approach can reawaken in readers the fascination for the subject that inspired some of the greatest physicists of our age. Examples and extensive exercises reinforce the concepts. A supporting Web site furnishes for free download a plethora of additional materials, including: " Supplementary chapters on the band theory of solids and the magnetic properties of solids " Copies of all the data talbes used in the book, in PDF and spreadsheet formats " Enlarged copies of all figures " A simple molecular dynamics simulation " Animations uillustrating important featrues of key equations " Answers to the end-of-chapter exercises Understanding the Properties of Matter is an entertaining and innovative text accessible at the undergraduate level.
Download or read book Molecular Physical Chemistry written by Keith A McLauchlan and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 136 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Physical Chemistry: A Concise Introduction focuses on two main aspects of physical chemistry: thermodynamics and reaction dynamics. By looking at the properties of the atoms and molecules that constitute matter, it makes use of results from modern experiments conducted on small numbers of molecules. These molecular properties allow the behaviour of larger groups of molecules to be predicted. This is in contrast to conventional approaches which are based upon how the subjects have developed historically. It attempts to show how some basic concepts can be easily applied to give verifiable results in simple systems before extending them to more complicated scenarios. The text is intended as an aid to understanding these central topics of physical chemistry, rather than an introduction to them, and some familiarity with them is assumed throughout. Worked examples and problems are given at the end of each chapter. Molecular Physical Chemistry: A Concise Introduction will be welcomed by graduate and advanced undergraduate students, as well as lecturers. Upon completion of this book the reader will see its subject matter as an integral part of their whole approach to chemistry. "Professor McLauchlin is certainly owed a debt of gratitude by the chemical community for this effort to bring enjoyment and understanding to the future generation. It will be interesting to see if this experiment helps students replace the fear of physical chemistry by an appreciation of its power and beauty." Professor William Klemperer, University of Harvard
Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
Download or read book Thermophysical Properties Of Fluids An Introduction To Their Prediction written by Marc J Assael and published by World Scientific. This book was released on 1996-07-29 with total page 373 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is concerned with the prediction of thermodynamic and transport properties of gases and liquids. The prediction of such properties is essential for the solution of many problems encountered in chemical and process engineering as well as in other areas of science and technology. The book aims to present the best of those modern methods which are capable of practical application. It begins with basic scientific principles and formal results which are subsequently developed into practical methods of prediction. Numerous examples, supported by a suite of computer programmes, illustrate applications of the methods. The book is aimed primarily at the student market (for both undergraduate and taught postgraduate courses) but it will also be useful for those engaged in research and for chemical and process engineering professionals.
Download or read book Molecular Similarity and Reactivity From Quantum Chemical to Phenomenological Approaches written by Ramón Carbó and published by Springer Science & Business Media. This book was released on 1995-07-31 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Similarities in chemical reactivity depend on molecular properties, and are ultimately dependent on the similarities of electronic structures. Fundamentally, quantum chemical similarities are manifested in similarities of molecular behaviour. This book covers both the quantum chemical origins and the methods of phenomenological descriptions of molecular similarity. The emphasis on reactivity is a unique feature. The exposition of computational methods and the prediction of reactivities, as well as the description of actual computer programs constitute important aspects of the book. Specific applications in drug design and techniques for the interpretation of the roles of functional groups in reactivity are of interest in molecular engineering. The selection of topics provides a detailed and balanced introduction to the field of similarity-based assessment of chemical reactivity. For researchers and graduate students in both fundamental chemistry and applied fields, such as biochemistry, pharmacology and drug design.
Download or read book Understanding Molecular Biology written by Rajiv Tyagi and published by Discovery Publishing House. This book was released on 2009 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Theory Of Water And Aqueous Solutions Part 1 Understanding Water written by Arieh Ben-naim and published by World Scientific. This book was released on 2009-07-17 with total page 660 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to explain the unusual properties of both pure liquid water and simple aqueous solutions, in terms of the properties of single molecules and interactions among small numbers of water molecules. It is mostly the result of the author's own research spanning over 40 years in the field of aqueous solutions. An understanding of the properties of liquid water is a prelude to the understanding of the role of water in biological systems and for the evolvement of life.The book is targeted at anyone who is interested in the outstanding properties of water and its role in biological systems. It is addressed to both students and researchers in chemistry, physics and biology.
Download or read book Principles and Practices of Molecular Properties written by Patrick Norman and published by John Wiley & Sons. This book was released on 2018-01-11 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.
Download or read book Fundamentals of Molecular Similarity written by Ramon Carbó-Dorca and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 365 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years the fundamental concepts and applied methodologies of molecular similarity analysis have experienced a revolutionary development. Motivated by the increased degree of understanding of elementary molecular properties on the levels ranging from fundamental quantum chemistry to the complex interactions of biomolecules, and aided by the spectacular progress in computer technology and access to computer power, the area has opened up to many new ideas and new approaches. This book covers topics in quantum similarity approaches, electron density shape analysis methods, and it provides better theoretical understanding of molecular similarity. Additionally, quantitative shape analysis, especially activity relations (QShAR) and the prediction of the pharmacological or toxicological effects of molecules in the related context of quantum QSAR (QQSAR). This volume written by the experts in the various subfields of molecular similarity, provides a collection of the most recent ideas, advances, and methodologies. It is the hope of the Editors that by representing these topics within a single volume, the readers will find a balanced overview of the status of the field. We also hope that the book will serve as a tool for selecting and assessing the best approach for various new types of problems of molecular similarity that may arise and it will provide a set of easy references for further studies and applications.
