Chemical Applications Of Atomic And Molecular Electrostatic Potentials

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Chemical Applications of Atomic and Molecular Electrostatic Potentials

Author : Peter Politzer,Donald G. Truhlar
Publisher : Springer Science & Business Media
Page : 473 pages
File Size : 46,7 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.

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.

Electrostatics of Atoms and Molecules

Author : Shridhar R. Gadre,Rajendra N. Shirsat
Publisher : Universities Press
Page : 158 pages
File Size : 46,8 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.

Chemical Reactivity in Confined Systems

Author : Pratim Kumar Chattaraj,Debdutta Chakraborty
Publisher : John Wiley & Sons
Page : 451 pages
File Size : 52,8 Mb
Release : 2021-08-13
Category : Science
ISBN : 9781119683230

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Chemical Reactivity in Confined Systems by Pratim Kumar Chattaraj,Debdutta Chakraborty Pdf

An insightful analysis of confined chemical systems for theoretical and experimental scientists Chemical Reactivity in Confined Systems: Theory and Applications presents a theoretical basis for the molecular phenomena observed in confined spaces. The book highlights state-of-the-art theoretical and computational approaches, with a focus on obtaining physically relevant clarification of the subject to enable the reader to build an appreciation of underlying chemical principles. The book includes real-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation. Chapters include discussions on recent developments related to several host-guest systems, including cucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes, and carbon nanotubes. Readers will learn how to carry out new calculations to understand the physicochemical behavior of confined quantum systems. Topics covered include: A thorough introduction to global reactivity descriptors, including electronegativity, hardness, and electrophilicity An exploration of the Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory A practical discussion of spin dependent reactivity and temperature dependent reactivity Concise treatments of population analysis, reaction force, electron localization functions, and the solvent effect on reactivity Perfect for academic researchers and graduate students in theoretical and computational chemistry and confined chemical systems, Chemical Reactivity in Confined Systems: Theory and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.

Environmental Health Perspectives

Author : Anonim
Publisher : Unknown
Page : 376 pages
File Size : 41,8 Mb
Release : 1985
Category : Environmental health
ISBN : IND:30000143548471

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Environmental Health Perspectives by Anonim Pdf

Applications of Topological Methods in Molecular Chemistry

Author : Remi Chauvin,Christine Lepetit,Bernard Silvi,Esmail Alikhani
Publisher : Springer
Page : 586 pages
File Size : 50,8 Mb
Release : 2016-04-19
Category : Science
ISBN : 9783319290225

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Applications of Topological Methods in Molecular Chemistry by Remi Chauvin,Christine Lepetit,Bernard Silvi,Esmail Alikhani Pdf

This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.

Computational Medicinal Chemistry for Drug Discovery

Author : Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare
Publisher : CRC Press
Page : 844 pages
File Size : 46,8 Mb
Release : 2003-12-17
Category : Medical
ISBN : 0203913396

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Computational Medicinal Chemistry for Drug Discovery by Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare Pdf

Observing computational chemistry's proven value to the introduction of new medicines, Computational Medicinal Chemistry for Drug Discovery offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than 50 preeminent scientists, this book surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling. It also examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.

Reviews in Computational Chemistry, Volume 2

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 547 pages
File Size : 47,9 Mb
Release : 2009-09-22
Category : Science
ISBN : 9780470126066

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Reviews in Computational Chemistry, Volume 2 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.

Conceptual Density Functional Theory and Its Application in the Chemical Domain

Author : Nazmul Islam,Savas Kaya
Publisher : CRC Press
Page : 404 pages
File Size : 45,5 Mb
Release : 2018-06-13
Category : Mathematics
ISBN : 9781351360241

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Conceptual Density Functional Theory and Its Application in the Chemical Domain by Nazmul Islam,Savas Kaya Pdf

In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

Molecular Orbital Calculations for Biological Systems

Author : Anne-Marie Sapse
Publisher : Oxford University Press
Page : 248 pages
File Size : 50,6 Mb
Release : 1998-11-12
Category : Medical
ISBN : 9780195356847

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

Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.

Molecules in Physics, Chemistry, and Biology

Author : J. Maruani
Publisher : Springer Science & Business Media
Page : 699 pages
File Size : 51,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400928510

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Molecules in Physics, Chemistry, and Biology by J. Maruani Pdf

Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences

Green Energetic Materials

Author : Tore Brinck
Publisher : John Wiley & Sons
Page : 296 pages
File Size : 50,6 Mb
Release : 2014-01-15
Category : Science
ISBN : 9781118676462

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Green Energetic Materials by Tore Brinck Pdf

This comprehensive book presents a detailed account of research and recent developments in the field of green energetic materials, including pyrotechnics, explosives and propellants. This area is attracting increasing interest in the community as it undergoes a transition from using traditional processes, to more environmentally-friendly procedures. The book covers the entire line of research from the initial theoretical modelling and design of new materials, to the development of sustainable manufacturing processes. It also addresses materials that have already reached the production line, as well as considering future developments in this evolving field.

Nanotechnology: Concepts, Methodologies, Tools, and Applications

Author : Management Association, Information Resources
Publisher : IGI Global
Page : 1654 pages
File Size : 53,9 Mb
Release : 2014-02-28
Category : Technology & Engineering
ISBN : 9781466651265

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Nanotechnology: Concepts, Methodologies, Tools, and Applications by Management Association, Information Resources Pdf

Over the past few decades, devices and technologies have been significantly miniaturized from one generation to the next, providing far more potential in a much smaller package. The smallest of these recently developed tools are miniscule enough to be invisible to the naked eye. Nanotechnology: Concepts, Methodologies, Tools, and Applications describes some of the latest advances in microscopic technologies in fields as diverse as biochemistry, materials science, medicine, and electronics. Through its investigation of theories, applications, and new developments in the nanotechnology field, this impressive reference source will serve as a valuable tool for researchers, engineers, academics, and students alike.

Cheminformatics and its Applications

Author : Amalia Stefaniu,Azhar Rasul,Ghulam Hussain
Publisher : BoD – Books on Demand
Page : 192 pages
File Size : 47,8 Mb
Release : 2020-07-15
Category : Medical
ISBN : 9781838800673

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Cheminformatics and its Applications by Amalia Stefaniu,Azhar Rasul,Ghulam Hussain Pdf

Cheminformatics has emerged as an applied branch of Chemistry that involves multidisciplinary knowledge, connecting related fields such as chemistry, computer science, biology, pharmacology, physics, and mathematical statistics.The book is organized in two sections, including multiple aspects related to advances in the development of informatic tools and their specific use in compound structure databases with various applications in life sciences, mainly in medicinal chemistry, for identification and development of new therapeutically active molecules. The book covers aspects related to genomic analysis, semantic similarity, chemometrics, pattern recognition techniques, chemical reactivity prediction, drug-likeness assessment, bioavailability, biological target recognition, machine-based drug discovery and design. Results from various computational tools and methods are discussed in the context of new compound design and development, sharing promising opportunities, and perspectives.