Molecular Electrostatic Potentials

Author : J.S. Murray,K. Sen
Publisher : Elsevier
Page : 681 pages
File Size : 43,7 Mb
Release : 1996-11-22
Category : Science
ISBN : 9780080536859

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Molecular Electrostatic Potentials by J.S. Murray,K. Sen Pdf

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.

Author : Peter Politzer,Donald G. Truhlar
Publisher : Springer Science & Business Media
Page : 473 pages
File Size : 51,9 Mb
Release : 2013-06-29
Category : Science
ISBN : 9781475796346

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Chemical Applications of Atomic and Molecular Electrostatic Potentials by Peter Politzer,Donald G. Truhlar Pdf

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.

Author : Shridhar R. Gadre,Rajendra N. Shirsat
Publisher : Universities Press
Page : 158 pages
File Size : 42,7 Mb
Release : 2000
Category : Electrostatics
ISBN : 8173712964

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Electrostatics of Atoms and Molecules by Shridhar R. Gadre,Rajendra N. Shirsat Pdf

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.

Author : Peter Politzer,Donald G. Truhlar
Publisher : Unknown
Page : 484 pages
File Size : 47,6 Mb
Release : 2014-01-15
Category : Electronic
ISBN : 1475796358

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Chemical Applications of Atomic and Molecular Electrostatic Potentials by Peter Politzer,Donald G. Truhlar Pdf

Author : Dmitri Fedorov,Kazuo Kitaura
Publisher : CRC Press
Page : 304 pages
File Size : 51,7 Mb
Release : 2009-05-14
Category : Science
ISBN : 9781420078497

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The Fragment Molecular Orbital Method by Dmitri Fedorov,Kazuo Kitaura Pdf

Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie

Author : Jan H. Jensen
Publisher : CRC Press
Page : 192 pages
File Size : 49,7 Mb
Release : 2010-04-26
Category : Science
ISBN : 9781420075274

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Molecular Modeling Basics by Jan H. Jensen Pdf

Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand

Author : Samuel J. Ling,Jeff Sanny,William Moebs
Publisher : Unknown
Page : 818 pages
File Size : 40,8 Mb
Release : 2017-12-19
Category : Science
ISBN : 9888407619

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University Physics by Samuel J. Ling,Jeff Sanny,William Moebs Pdf

University Physics is designed for the two- or three-semester calculus-based physics course. The text has been developed to meet the scope and sequence of most university physics courses and provides a foundation for a career in mathematics, science, or engineering. The book provides an important opportunity for students to learn the core concepts of physics and understand how those concepts apply to their lives and to the world around them. Due to the comprehensive nature of the material, we are offering the book in three volumes for flexibility and efficiency. Coverage and Scope Our University Physics textbook adheres to the scope and sequence of most two- and three-semester physics courses nationwide. We have worked to make physics interesting and accessible to students while maintaining the mathematical rigor inherent in the subject. With this objective in mind, the content of this textbook has been developed and arranged to provide a logical progression from fundamental to more advanced concepts, building upon what students have already learned and emphasizing connections between topics and between theory and applications. The goal of each section is to enable students not just to recognize concepts, but to work with them in ways that will be useful in later courses and future careers. The organization and pedagogical features were developed and vetted with feedback from science educators dedicated to the project. VOLUME II Unit 1: Thermodynamics Chapter 1: Temperature and Heat Chapter 2: The Kinetic Theory of Gases Chapter 3: The First Law of Thermodynamics Chapter 4: The Second Law of Thermodynamics Unit 2: Electricity and Magnetism Chapter 5: Electric Charges and Fields Chapter 6: Gauss's Law Chapter 7: Electric Potential Chapter 8: Capacitance Chapter 9: Current and Resistance Chapter 10: Direct-Current Circuits Chapter 11: Magnetic Forces and Fields Chapter 12: Sources of Magnetic Fields Chapter 13: Electromagnetic Induction Chapter 14: Inductance Chapter 15: Alternating-Current Circuits Chapter 16: Electromagnetic Waves

Author : Anne-Marie Sapse
Publisher : Oxford University Press, USA
Page : 248 pages
File Size : 53,6 Mb
Release : 1998
Category : Medical
ISBN : 9780195098730

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Molecular Orbital Calculations for Biological Systems by Anne-Marie Sapse Pdf

For the growing number of researchers in organic chemistry, biochemistry, and molecular biology who would like to augment their experiments with theoretical calculations, this book teaches the use of quantum chemical computer programs without going into the complete mathematical details.

Author : Ulrich Zürcher
Publisher : Morgan & Claypool Publishers
Page : 114 pages
File Size : 48,9 Mb
Release : 2018-10-24
Category : Science
ISBN : 9781643271866

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Electrostatics at the Molecular Level by Ulrich Zürcher Pdf

Electrostatic forces are essential for the hierarchical structure of matter: electrons are bound to the atomic nucleus by electrostatic forces; atoms carry (partial) charges and ions with opposite charges attract and form (chemical) bonds. Small residual electrostatic forces between molecules allow them to form macroscopic structures such as crystals. Electrostatic interactions explain pseudo-forces used in popular computer programs used to model properties of atoms, molecules, and proteins. By beginning with the basics and then diving deeper into the topic, this book aims to familiarize the reader with electrostatic forces at the atomic and molecular level.

Author : Sidney Yip
Publisher : Springer Science & Business Media
Page : 2903 pages
File Size : 50,9 Mb
Release : 2007-11-17
Category : Science
ISBN : 9781402032868

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Handbook of Materials Modeling by Sidney Yip Pdf

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.

Author : Bruce A. Moyer,Raj P. Singh
Publisher : Springer Science & Business Media
Page : 382 pages
File Size : 51,9 Mb
Release : 2004-06-17
Category : Science
ISBN : 0306479117

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Fundamentals and Applications of Anion Separations by Bruce A. Moyer,Raj P. Singh Pdf

This book documents the proceedings of the symposium "Fundamentals and Applications of Anion Separations" held during American Chemical Society National Meeting in Chicago, Illinois, August 25-30, 200I. Nearly 40 papers devoted to discussions on anion separation related to fundamental research and applications were presented. The symposium, sponsored by Osram Sylvania, BetzDearbom, and the Separation Science & Technology Subdivision of the Industrial & Engineering Chemistry Division of the American Chemical Society was organized by Bruce A. Moyer, Chemical Sciences Division, Oak Ridge National Laboratory, P.O. Box 2008, Building. 4500S, Oak Ridge, TN 37831-6119, and Raj P. Singh, Chemicals and Powders R&D, Osram Sylvania, Chemical and Metallurgical Products Division, Towanda, PA 18848. It drew presenters from Australia, the Czech Republic, France, Germany, Japan, South Africa, Thailand, the United Kingdom, and the United States. Separations constitute an integral part of chemical industry. Chemical products typically originate in resources that must be concentrated and purified, chemically transformed, and subjected to fmal purification. Effluent streams from the processes must be treated to recycle reusable components and to remove environmentally harmful species. Some industrial processes are devoted to environmental cleanup after pollution has occurred. In addition, many analytical methods require a separation for preconcentration, or a separation may be an inherent part of the analysis itself. Micro separations occurring at membranes or interfaces are also related phenomena employed for ion sensing. Many species targeted for separation are naturally anionic. Although the standard separations techniques ofextraction, ion exchange, adsorption, precipitation, etc.

Author : Anonim
Publisher : Unknown
Page : 1028 pages
File Size : 40,7 Mb
Release : 1985
Category : Environmental health
ISBN : UCR:31210005823339

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Environmental Health Perspectives by Anonim Pdf

Author : Alan Hinchliffe
Publisher : John Wiley & Sons
Page : 369 pages
File Size : 51,7 Mb
Release : 2011-08-17
Category : Science
ISBN : 9781119964810

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Molecular Modelling for Beginners by Alan Hinchliffe Pdf

A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.

Author : Juan J Novoa
Publisher : Royal Society of Chemistry
Page : 782 pages
File Size : 48,5 Mb
Release : 2017-10-25
Category : Science
ISBN : 9781788013338

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Intermolecular Interactions in Crystals by Juan J Novoa Pdf

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.

Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Bentham Science Publishers
Page : 372 pages
File Size : 41,5 Mb
Release : 2017-02-22
Category : Science
ISBN : 9781681081670

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Frontiers in Computational Chemistry by Zaheer Ul-Haq,Jeffry D. Madura Pdf

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.