Computational Chemistry: Reviews Of Current Trends, Vol. 2

Misako Aida, Jerzy Leszczynski, Hans Peter Luthi

• Publisher: World Scientific
• Year: 1997
• Print ISBN:
  9789810228439
  9789810228439
• eBook ISBN:
  9789812812148
• Topic: Biological Sciences
• Subtopic: Science General
• Index: Biological Sciences

The contributions collected in this volume complement volume 1 of this series, disclosing results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discussed. The book also features a review of recent work on quantum Monte Carlo simulations.Furthermore, the book discusses the application of computational methods to biomolecules and, in particular, the application of the DFT methods to prediction of molecular structures and the IR spectrum of the DNA bases, as well as currently developed force field parameters and their application in molecular dynamics calculations of biologically important molecules. Lastly, there is a review of a quantum chemistry course which prepares students at the Department of Chemistry of ETH Zurich to perform their own ab initio studies.

Table of contents

• CONTENTS
• PREFACE
• Chapter 1: The Electron Propagator Picture of Molecular Electronic Structure
• Chapter 2: SAC-CI Method: Theoretical Aspects and Some Recent Topics
• Chapter 3: Quantum Monte Carlo and Electronic Structure
• Chapter 4: Molecular Structure and Infrared Spectra of the DNA Bases and Their Derivatives: Theory and Experiment
• Chapter 5: Derivation and Assessment of a New Set of Ab Initio Potentials and Its Application to Molecular Dynamics Simulations of Biological Molecules in Vacuo, in Crystal and in Aqueous Solution
• Chapter 6: Practical Exercises in Ab Initio Quantum Chemistry — the World Wide Web as a Teaching Environment
• INDEX