Computational chemistry [electronic resource] . Volume 4 : reviews of current trends / editor, Jerzy Leszczynski.

Format:

Book

Contributor:

Leszczynski, Jerzy, 1949-

Series:

Computational Chemistry: Reviews of Current Trends

Computational Chemistry: Reviews of Current Trends ; v.4

Language:

English

Subjects (All):

Chemistry--Mathematics.

Chemistry.

Solvents.

Physical Description:

1 online resource (304 p.)

Place of Publication:

Singapore ; River Edge, N.J. : World Scientific, c1999.

Language Note:

English

Summary:

This volume presents a balanced blend of methodological and applied contributions. It supplements well the first three volumes of the series, revealing results of current research in computational chemistry. It also reviews the topographical features of several molecular scalar fields. A brief discussion of topographical concepts is followed by examples of their application to several branches of chemistry.The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy - the ab initio model potential

Contents:

PREFACE; CONTENTS; Chapter 1: Topography of Atomic and Molecular Scalar Fields; 1. Preamble; 2. Introduction to Topographical Concepts.; 3. Electron Density of Atoms and Molecules.; 4. Laplacian of the Electron Density; 5. Electron Density in Momentum Space.; 6. Molecular Electrostatic Potential; 6. Concluding Remarks.; 7. Acknowledgments.; References.; Chapter 2: The Ab Initio Model Potential Method: A Common Strategy for Effective Core Potential and Embedded Cluster Calculations; 1 Introduction; 2 The AIMP method in effective core potential calculations

2.5.2 Relativistic effects2.5.3 Understanding the chemical bond: Alkaline-earth dihalides; 3 The AIMP method in solid state embedded cluster calculations; 3.1 The Group-Function Theory formulaiion of the embedded cluster approach; 3.2 The AIMP approximation: representation of embedding operators; 3.3 Relazation and polarization of the environment; 3.3.1 The shell model of an ionic crystal; 3.3.2 Iterative AIMP and SM calculations: The AIMP/SM method; 3.4 Applications to the study of transition metal impurities in ionic crystals; 3.4.1 Structure of local defects; 3.4.2 Spectroscopy

3.5 Applications to surface chemistryAcknowledgments; Appendix A: Spectral representation of an operator 30,173,174; References; Chapter 3: Continuum Models of Macromolecular Association in Aqueous Solution; 1 Introduction; 2 Basic Concepts; 2.1 Free energy formalism; 2.2 Electrostatic interactions; 2.3 Configurational averaging and relaxation; 2.4 Salt and pH effects on molecular association; 2.5 Functional groups; 2.6 Entropic contributions; 2.7 Computational methods; 3 Applications; 3.1 Protein-protein docking; 3.2 Mutations in protein-protein complexes

3.3 FG contributions to a protein-RNA complex4 Conclusions; 5 Acknowledgments; 6 References; Chapter 4: Interactions of Nucleic Acid Bases: The Role of Solvent; 1. Reactive characteristics of nucleic acid bases; 2. Interaction between nucleic acid bases in the gas phase; 2.1 Hydrogen Bonds(H-bonds) interactions; 2.2 Stacking interactions; 3. Solvent effects on nucleic acid interactions; 4. References; Chapter 5: Recent Advances in Multireference Møller-Plesset Method; I. Introduction; II. Multireference Møller-Plesset Perturbation Theory; III. Potential Energy Curves and Excitation Energies

A. Potential Energy Curves

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

9789812815156

9812815155