Molecular Electrostatic Potentials
DOWNLOAD
Download Molecular Electrostatic Potentials PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Molecular Electrostatic Potentials book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Molecular Electrostatic Potentials
DOWNLOAD
Author : J.S. Murray
language : en
Publisher: Elsevier
Release Date : 1996-11-22
Molecular Electrostatic Potentials written by J.S. Murray and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-11-22 with Science categories.
Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons.This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.
Chemical Applications Of Atomic And Molecular Electrostatic Potentials
DOWNLOAD
Author : Peter Politzer
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Chemical Applications Of Atomic And Molecular Electrostatic Potentials written by Peter Politzer and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National ~1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of the Electrostatic Potential in Chemistry," and it served as a stimulus for this book. The original scope and coverage have been broadened, however; included here, in addition to contributions from the eleven invited symposium speakers and two of the poster-session participants, are four papers that were specially invited for this book. Furthermore, several authors have taken this opportunity to present at least partial reviews of the areas being discussed. Most of the manuscripts were completed in the late spring and early summer of 1980. We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential. Second, we want to convey an appreci ation of both the powers and also the limitations of the electro static potential approach. In order to achieve these goals, we have selected contributors whose research areas provide a very broad coverage of the field. Throughout the book, we have used a. u.
Chemical Applications Of Atomic And Molecular Electrostatic Potentials
DOWNLOAD
Author : Peter Politzer
language : en
Publisher:
Release Date : 2014-01-15
Chemical Applications Of Atomic And Molecular Electrostatic Potentials written by Peter Politzer and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-01-15 with categories.
Electrostatics Of Atoms And Molecules
DOWNLOAD
Author : Shridhar R. Gadre
language : en
Publisher: Universities Press
Release Date : 2000
Electrostatics Of Atoms And Molecules written by Shridhar R. Gadre and has been published by Universities Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Electrostatics categories.
This book introduces the subject of molecular electrostatics to postgraduate students, teachers and young researchers in chemistry, physics and biology. It discusses rigorous as well as applied aspects of the molecular electrostatic potential (MESP) and provides an essence of relevant mathematical arguments, without going into detailed derivations. A number of color illustrations highlight the salient features of MESP.
Intermolecular Interactions In Crystals
DOWNLOAD
Author : Juan J Novoa
language : en
Publisher: Royal Society of Chemistry
Release Date : 2017-10-25
Intermolecular Interactions In Crystals written by Juan J Novoa and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-25 with Science categories.
The field of crystal engineering concerns the design and synthesis of molecular crystals with desired properties. This requires an in-depth understanding of the intermolecular interactions within crystal structures. This new book brings together the latest information and theories about intermolecular bonding, providing an introductory text for graduates. The book is divided into three parts. The first part covers the nature, physical meaning and methods for identification and analysis of intermolecular bonds. The second part explains the different types of bond known to occur in molecular crystals, with each chapter written by a specialist in that specific bond type. The final part discusses the cooperativity effects of different bond types present in one solid. This comprehensive textbook will provide a valuable resource for all students and researchers in the field of crystallography, materials science and supramolecular chemistry.
Metal Surface Electron Physics
DOWNLOAD
Author : A. Kiejna
language : en
Publisher: Elsevier
Release Date : 1996-03-15
Metal Surface Electron Physics written by A. Kiejna and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-03-15 with Technology & Engineering categories.
During the last thirty years metal surface physics, or generally surface science, has come a long way due to the development of vacuum technology and the new surface sensitive probes on the experimental side and new methods and powerful computational techniques on the theoretical side. The aim of this book is to introduce the reader to the essential theoretical aspects of the atomic and electronic structure of metal surfaces and interfaces. The book gives some theoretical background to students of experimental and theoretical physics to allow further exploration into research in metal surface physics.The book consists of three parts. The first part is devoted to classical description of geometry and structure of metal crystals and their surfaces and surface thermodynamics including properties of small metallic particles. Part two deals with quantum-mechanical description of electronic properties of simple metals. It starts from the free electron gas description and introduces the many body effects in the framework of the density functional theory, in order to discuss the basic surface electronic properties of simple metals. This part outlines also properties of alloy surfaces, the quantum size effect and small metal clusters. Part three gives a succinct description of metal surfaces in contact with foreign atoms and surfaces. It treats the work function changes due to alkali metal adsorption on metals, adhesion between metals and discusses the universal aspects of the binding energy curves. In each case extensive reference lists are provided.
Handbook Of Materials Modeling
DOWNLOAD
Author : Sidney Yip
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-11-17
Handbook Of Materials Modeling written by Sidney Yip and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-11-17 with Science categories.
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.
Concepts And Methods In Modern Theoretical Chemistry
DOWNLOAD
Author : Swapan Kumar Ghosh
language : en
Publisher: CRC Press
Release Date : 2019-09-23
Concepts And Methods In Modern Theoretical Chemistry written by Swapan Kumar Ghosh and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-09-23 with categories.
Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters,this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initioquantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics. This book covers a wide range of subjects, including discussions on the following topics: Time-dependent DFT Quantum fluid dynamics (QFD) Photodynamic control, nonlinear dynamics, and quantum hydrodynamics Molecules in a laser field, charge carrier mobility, and excitation energy transfer Mechanisms of chemical reactions Nucleation, quantum Brownian motion, and the third law of thermodynamics Transport properties of binary mixtures Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts' perspectives. This book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.
Fragmentation Toward Accurate Calculations On Complex Molecular Systems
DOWNLOAD
Author : Mark S. Gordon
language : en
Publisher: John Wiley & Sons
Release Date : 2017-10-23
Fragmentation Toward Accurate Calculations On Complex Molecular Systems written by Mark S. Gordon and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-23 with Science categories.
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.
Intermolecular Interactions
DOWNLOAD
Author : Ilya G. Kaplan
language : en
Publisher: John Wiley & Sons
Release Date : 2006-05-01
Intermolecular Interactions written by Ilya G. Kaplan and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-05-01 with Science categories.
The subject of this book — intermolecular interactions — is as important in physics as in chemistry and molecular biology. Intermolecular interactions are responsible for the existence of liquids and solids in nature. They determine the physical and chemical properties of gases, liquids, and crystals, the stability of chemical complexes and biological compounds. In the first two chapters of this book, the detailed qualitative description of different types of intermolecular forces at large, intermediate and short-range distances is presented. For the first time in the monographic literature, the temperature dependence of the dispersion forces is discussed, and it is shown that at finite temperatures the famous Casimir-Polder asymptotic formula is correct only at narrow distance range. The author has aimed to make the presentation understandable to a broad scope of readers without oversimplification. In Chapter 3, the methods of quantitative calculation of the intermolecular interactions are discussed and modern achievements are presented. This chapter should be helpful for scientists performing computer calculations of many-electron systems. The last two chapters are devoted to the many-body effects and model potentials. More than 50 model potentials exploited for processing experimental data and computer simulation in different fields of physics, chemistry and molecular biology are represented. The widely used global optimisation methods: simulated annealing, diffusion equation method, basin-hopping algorithm, and genetic algorithm are described in detail. Significant efforts have been made to present the book in a self-sufficient way for readers. All the necessary mathematical apparatus, including vector and tensor calculus and the elements of the group theory, as well as the main methods used for quantal calculation of many-electron systems are presented in the appendices.