Download or read book Aspects of a Polarizable and Reactive Force Field Based on Semi classical Electrons written by Chen Bai and published by . This book was released on 2018 with total page 99 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanics and molecular mechanics are the dominant methods for describing molecular potential energy surfaces. However, the former suffers from burdensome computational costs while the latter suffers from unrealistic treatment of electrons. Aiming to overcome these issues, we have been developing a subatomistic series of force fields that achieves computational efficiency while taking explicit account of valence electrons (in pairs in the LEWIS force field or singly in the LEWIS• force field). Because the subatomistic particles are all independently mobile, polarizability and reactivity are automatic features of the model.
Download or read book Practical Aspects of Computational Chemistry V written by Jerzy Leszczynski and published by Springer Nature. This book was released on 2021-10-21 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.
Download or read book Reactive Force Fields with Pseudo classical Electrons written by Solen Ekesan and published by . This book was released on 2015 with total page 132 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Approaches in Physics written by Maria Fyta and published by Morgan & Claypool Publishers. This book was released on 2016-11-01 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Approaches in Physics reviews computational schemes which are used in the simulations of physical systems. These range from very accurate ab initio techniques up to coarse-grained and mesoscopic schemes. The choice of the method is based on the desired accuracy and computational efficiency. A bottom-up approach is used to present the various simulation methods used in Physics, starting from the lower level and the most accurate methods, up to particle-based ones. The book outlines the basic theory underlying each technique and its complexity, addresses the computational implications and issues in the implementation, as well as present representative examples. A link to the most common computational codes, commercial or open source is listed in each chapter. The strengths and deficiencies of the variety of techniques discussed in this book are presented in detail and visualization tools commonly used to make the simulation data more comprehensive are also discussed. In the end, specific techniques are used as bridges across different disciplines. To this end, examples of different systems tackled with the same methods are presented. The appendices include elements of physical theory which are prerequisites in understanding the simulation methods.
Download or read book Chemical Abstracts written by and published by . This book was released on 2002 with total page 2692 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Relativistic Dynamics of a Charged Sphere written by Arthur D. Yaghjian and published by Springer Nature. This book was released on 2022-09-29 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt: In addition to expanding and clarifying a number of sections of the first edition, it generalizes the analysis that eliminates the noncausal pre-acceleration so that it applies to removing any pre-deceleration as well. It also introduces a robust power series solution to the equation of motion that produces an extremely accurate solution to problems such as the motion of electrons in uniform magnetic fields.
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 Chemical Theory and Multiscale Simulation in Biomolecules written by Guohui Li and published by Elsevier. This book was released on 2024-03-28 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies helps readers understand what simulation is, what information modeling of biomolecules can provide, and how to compare this information with experiments. Beginning with an introduction to computational theory for modeling, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part Two further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part Three then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications. This book is a practical guide for new learners, supporting them in learning and applying molecular modeling in practice, whilst also providing more experienced readers with the knowledge needed to gain a deep understanding of the theoretical background behind key methods. Presents computational theory alongside case studies to help readers understand the use of simulation in practice Includes extensive examples of different types of simulation methods and approaches to result analysis Provides an overview of the current academic frontier and research challenges, encouraging creativity and directing attention to current problems
Download or read book Intermolecular Forces written by A. Pullman and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the 14th Jerusalem Symposium on Quantum Chemistry and Biochemistry, Jerusalem, Israel, April 13-16, 1981
Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics
Download or read book Condensed Matter Field Theory written by Alexander Altland and published by Cambridge University Press. This book was released on 2010-03-11 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: This primer is aimed at elevating graduate students of condensed matter theory to a level where they can engage in independent research. Topics covered include second quantisation, path and functional field integration, mean-field theory and collective phenomena.
Download or read book Intermolecular and Surface Forces written by Jacob N. Israelachvili and published by Academic Press. This book was released on 2011-07-22 with total page 708 pages. Available in PDF, EPUB and Kindle. Book excerpt: Intermolecular and Surface Forces describes the role of various intermolecular and interparticle forces in determining the properties of simple systems such as gases, liquids and solids, with a special focus on more complex colloidal, polymeric and biological systems. The book provides a thorough foundation in theories and concepts of intermolecular forces, allowing researchers and students to recognize which forces are important in any particular system, as well as how to control these forces. This third edition is expanded into three sections and contains five new chapters over the previous edition. Starts from the basics and builds up to more complex systems Covers all aspects of intermolecular and interparticle forces both at the fundamental and applied levels Multidisciplinary approach: bringing together and unifying phenomena from different fields This new edition has an expanded Part III and new chapters on non-equilibrium (dynamic) interactions, and tribology (friction forces)
Download or read book A Guide to Physics Problems written by Sidney B. Cahn and published by Springer Science & Business Media. This book was released on 1994-08-31 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: In order to equip hopeful graduate students with the knowledge necessary to pass the qualifying examination, the authors have assembled and solved standard and original problems from major American universities – Boston University, University of Chicago, University of Colorado at Boulder, Columbia, University of Maryland, University of Michigan, Michigan State, Michigan Tech, MIT, Princeton, Rutgers, Stanford, Stony Brook, University of Wisconsin at Madison – and Moscow Institute of Physics and Technology. A wide range of material is covered and comparisons are made between similar problems of different schools to provide the student with enough information to feel comfortable and confident at the exam. Guide to Physics Problems is published in two volumes: this book, Part 1, covers Mechanics, Relativity and Electrodynamics; Part 2 covers Thermodynamics, Statistical Mechanics and Quantum Mechanics. Praise for A Guide to Physics Problems: Part 1: Mechanics, Relativity, and Electrodynamics: "Sidney Cahn and Boris Nadgorny have energetically collected and presented solutions to about 140 problems from the exams at many universities in the United States and one university in Russia, the Moscow Institute of Physics and Technology. Some of the problems are quite easy, others are quite tough; some are routine, others ingenious." (From the Foreword by C. N. Yang, Nobelist in Physics, 1957) "Generations of graduate students will be grateful for its existence as they prepare for this major hurdle in their careers." (R. Shankar, Yale University) "The publication of the volume should be of great help to future candidates who must pass this type of exam." (J. Robert Schrieffer, Nobelist in Physics, 1972) "I was positively impressed ... The book will be useful to students who are studying for their examinations and to faculty who are searching for appropriate problems." (M. L. Cohen, University of California at Berkeley) "If a student understands how to solve these problems, they have gone a long way toward mastering the subject matter." (Martin Olsson, University of Wisconsin at Madison) "This book will become a necessary study guide for graduate students while they prepare for their Ph.D. examination. It will become equally useful for the faculty who write the questions." (G. D. Mahan, University of Tennessee at Knoxville)
Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-12 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
Download or read book Supramolecular Materials for Opto Electronics written by Norbert Koch and published by Royal Society of Chemistry. This book was released on 2015 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: For years, concepts and models relevant to the fields of molecular electronics and organic electronics have been invented in parallel, slowing down progress in the field. This book illustrates how synthetic chemists, materials scientists, physicists, and device engineers can work together to reach their desired, shared goals, and provides the knowledge and intellectual basis for this venture. Supramolecular Materials for Opto-Electronics covers the basic principles of building supramolecular organic systems that fulfil the requirements of the targeted opto-electronic function; specific material properties based on the fundamental synthesis and assembly processes; and provides an overview of the current uses of supramolecular materials in opto-electronic devices. To conclude, a "what's next" section provides an outlook on the future of the field, outlining the ways overarching work between research disciplines can be utilised. Postgraduate researchers and academics will appreciate the fundamental insight into concepts and practices of supramolecular systems for opto-electronic device integration.
Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1976 with total page 724 pages. Available in PDF, EPUB and Kindle. Book excerpt:
