Includes bibliographical references and index.
|Statement||edited by Jane S. Murray, Kalidas Sen.|
|Series||Theoretical and computational chemistry ;, 3|
|Contributions||Murray, J. S., Sen, K. D. 1948-|
|LC Classifications||QD462 .M667 1996|
|The Physical Object|
|Pagination||xiii, 665 p. :|
|Number of Pages||665|
|LC Control Number||96036531|
Molecular Electrostatic Potentials: Concepts and Applications (ISSN Book 3) - Kindle edition by Murray, J. S., Sen, K.. Download it once and read it on your Kindle device, PC, phones or tablets. Use features like bookmarks, note taking and highlighting while reading Molecular Electrostatic Potentials: Concepts and Applications (ISSN Book 3).Manufacturer: Elsevier Science. Purchase Molecular Electrostatic Potentials, Volume 3 - 1st Edition. Print Book & E-Book. ISBN , Price: $ 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. Molecular Electrostatic Potentials and Chemical Reactivity. Peter Politzer. Department of Chemistry, University of New Orleans, New Orleans, Louisiana Search for more papers by this author. Book Editor(s): Kenny B. Lipkowitz. Search for more papers by this author. Donald B. Boyd.
Computing molecular electrostatic potentials with the PRISM algorithm Benny G. Johnson ‘, Peter M.W. Gill, John A. Pople Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA , USA and Douglas J. Fox Gaussian, Inc., Fifth Avenue, Pittsburgh, PA , USA Received 3 1 December ; in f& form 15 February MOLECULAR ELECTROSTATIC POTENTIALS and Williams4 based on a grid in a cubic box has also been recommended We find that with this scheme, which does appear to be less rotationally variant than the atom sphere based schemes of CHELP and ESP, the charges on benzene devel-oped from more t electrostatic potential. (). Molecular electrostatic potentials as a quantitative measure of hydrogen bonding preferences in solution. Supramolecular Chemistry: Vol. 30, SI: Jerry . Computed molecular electrostatic potentials have played major roles in elucidating the natures of σ‐hole and π‐hole bonding, but two key issues must be kept in mind: (1) the electrostatic potential at any point r reflects not only the electronic density at r but also contributions from all of the nuclei and electrons in the molecule; thus.
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 5/5(1). Molecular electrostatic potentials and fields: hydrogen bonding, recognition, reactivity and modelling. P.C. Mishra, Anil Kumar. Pages Book chapter Full text access Electrostatic Potential, Bond Density and Bond Order in Molecules and Clusters. N.H. March. Pages The electrostatic potential V(r) that is created in the space around a molecule by its nuclei and electrons (treated as static distributions of charge) is a very useful property for analyzing and predicting molecular reactive behavior. It is rigorously defined and can be determined experimentally as well . ISBN: OCLC Number: Description: xiii, pages: illustrations ; 25 cm. Contents: MEP, a tool for interpretation and prediction: from molecular structure to solvation effects / J. Tomasi, B. Mennucci and R. Cammi --Molecular electrostatic potentials from density functional theory / Andreas M. Köster, Martin Leboeuf and Dennis R. Salahub --The use of.