Molecular electrostatic potentials concepts and applications
by
 
Murray, J. S. (Jane S.)

Title
Molecular electrostatic potentials concepts and applications

Author
Murray, J. S. (Jane S.)

ISBN
9780444823533

Publication Information
Amsterdam ; New York : Elsevier, 1996.

Physical Description
xiii, 665 p. : ill. ; 25 cm.

Series
Theoretical and computational chemistry ; 3

Series Title
Theoretical and computational chemistry ; 3

Abstract
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.


Subject Term
Quantum chemistry.
 
Electromotive force.
 
Chemical reaction, Conditions and laws of.

Genre
Electronic books.

Added Author
Murray, J. S. (Jane S.)
 
Sen, K. D. (Kali Das), 1948-

Added Corporate Author
ScienceDirect (Online service)

Electronic Access
ScienceDirect An electronic book accessible through the World Wide Web; click for information
 
Publisher description http://www.loc.gov/catdir/enhancements/fy0601/96036531-d.html


LibraryMaterial TypeItem BarcodeShelf NumberStatus
IYTE LibraryE-Book66606-1001QD462.M667 1996EBOnline