Computational Chemistry: Reviews Of Current Trends, Vol. 1

Nicholas Bodor, Matt Challacombe, Pavel Hobza

• Publisher: World Scientific
• Year: 1996
• Print ISBN: 9789810225728, 9789810225728
• eBook ISBN: 9789812830364
• Topic: Biological Sciences
• Subtopic: Science General
• Index: Biological Sciences

This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; an introduction to the additive fuzzy electron density fragmentation scheme within various ab initio Hartree-Fock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent ab initio calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.

Table of contents

• CONTENTS
• PREFACE
• Chapter 1: Relativistic Many-Body Calculations on Atoms and Molecules
• Chapter 2: Modern Developments in Hartree-Fock Theory: Fast Methods for Computing the Coulomb Matrix
• Chapter 3: Local-Shape Analysis of Macromolecular Electron Densities
• Chapter 4: Liquid-State Quantum Chemistry: Computational Applications of the Polarizable Continuum Models
• Chapter 5: Elemental Boron Route to Stuffed Fullerenes
• Chapter 6: Interactions of DNA Bases and the Structure of DNA. A Nonempirical Ab Jnitio Study with Inclusion of Electron Correlation
• Chapter 7: Computational Approaches to the Design of Safer Drugs and Their Molecular Properties
• INDEX