Molecular Electrostatic Potentials

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Molecular Electrostatic Potentials

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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

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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.

Electrostatics Of Atoms And Molecules

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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.

Chemical Applications Of Atomic And Molecular Electrostatic Potentials

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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.

Chemical Reactivity And Molecular Electrostatic Potentials

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Author :
language : en
Publisher:
Release Date : 1984

Chemical Reactivity And Molecular Electrostatic Potentials written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1984 with categories.

Molecular Electrostatic Potentials As Indicators Of Covalent Radii

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Author :
language : en
Publisher:
Release Date : 1996

Molecular Electrostatic Potentials As Indicators Of Covalent Radii written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with categories.

Through nonlocal density functional calculations (B/LYP/6 -31C**), we show that the minimum of the molecular electrostatic potential along an internuclear axis provides a more realistic boundary point between two bonded atoms than does the electronic density minimum. We also suggest that the two bonded atoms contribute approximately equally to the magnitude of the minimum potential along the axis.

Availability Of Ground Water Upper Pawcatuck River Basin Rhode Island

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Author : William Burrows Allen
language : en
Publisher:
Release Date : 1966

Availability Of Ground Water Upper Pawcatuck River Basin Rhode Island written by William Burrows Allen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1966 with Groundwater categories.

The Molecular Electrostatic Potential A Tool For Understanding And Predicting Molecular Interaction

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Author :
language : en
Publisher:
Release Date : 1998

The Molecular Electrostatic Potential A Tool For Understanding And Predicting Molecular Interaction written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with categories.

The use of the electrostatic potential in analyzing and predicting molecular interactive behavior and properties has increased remarkably over the past 25 years. In 1980, it was still reasonable to hope to at least mention, in one lengthy review chapter, all of the papers that had been published in this area. In 1996, such an objective would be ridiculous. This popularity can be attributed to (a) the insight that V(r) can provide, especially into noncovalent interactions, and (b) the widespread availability of computational software packages of which it has become a standard feature. In this chapter, we sought to convey some appreciation of the sort of questions that can and have been addressed by means of the electrostatic potential, and further to indicate some possible future directions. In particular, we believe that quantities derived from V(r), such as II and sigma2(t0t)%0%, will find increasing application in quantitatively describing macroscopic properties based on noncovalent interactions. Biological systems should provide some fruitful areas for exploration, e.g. drug-receptor binding constants. Overall, a continuing extensive use of the electrostatic potential to analyze an expanding array of phenomena can be anticipated.

Conformational Dependence Of Molecular Surface Electrostatic Potentials

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Author : Jane Murray
language : en
Publisher:
Release Date : 1999

Conformational Dependence Of Molecular Surface Electrostatic Potentials written by Jane Murray and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with categories.

In a series of earlier studies, we have shown that a variety of solution, liquid and solid phase properties can be represented analytically in terms of quantities related to the electrostatic potentials on molecular surfaces. These quantities include the positive and negative extrema, the positive and negative average values and variances, and the average deviation. We have now investigated how sensitive these quantities are to the molecular conformation. Surface potentials were computed at the HF/6-31G() level for a total of 35 conformations of ten different molecules. Our overall conclusion is that conformational effects upon applications of molecular surface electrostatic potentials are most likely to be of concern if: (a) formation of the conformer considerably diminishes internal polarity, and/or (b) the application in question is strongly dependent upon the positive variance.

Molecular Electron Densities And Electrostatic Potentials

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Author :
language : en
Publisher:
Release Date : 2003

Molecular Electron Densities And Electrostatic Potentials written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with categories.