Theory and Applications of Computational Chemistry

1st Edition

The First Forty Years

Editors: Clifford Dykstra Gernot Frenking Kwang Kim Gustavo Scuseria
Hardcover ISBN: 9780444517197
eBook ISBN: 9780080456249
Imprint: Elsevier Science
Published Date: 13th October 2005
Page Count: 1336
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Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.

Key Features

  • Written by well-known leading experts
  • Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry
  • Is the perfect introduction to the field


Graduate students and researchers in chemistry and theoretical chemistry

Table of Contents

Computing Technologies, Theories, and Algorithms. The Making of 40 Years and More of Theoretical and Computational Chemistry (C.E. Dykstra et al.).

A Dynamical, Time-Dependent View of Molecular Theory (Y. Öhrn, E. Deumens).

Computation of Non-covalent Binding Affinities (J. A. McCammon).

Electrodynamics in Computational Chemistry (Linlin Zhao et al.).

Variational Transition State Theory (B.C. Garrett, D.G. Truhlar).

Attempting to Simulate Large Molecular Systems (E. Clementi).

The Beginnings of Coupled Cluster Theory: An Eyewitness Account (J. Paldus).

Controlling Quantum Phenomena with Photonic Reagents (H. Rabitz).

First-Principles Calculations of Anharmonic Vibrational Spectroscopy of Large Molecules (R.B. Gerber et al.).

Finding Minima, Transition States, and Following Reaction Pathways on Ab Initio Potential Energy Surfaces (H.P. Hratchian, H.B. Schlegel).

Progress in the Quantum Description of Vibrational Motion of Polyatomic Molecules (J.M. Bowman et al.).

Toward Accurate Computations in Photobiology (A. Sinicropi, M. Olivucci).

The Nature of the Chemical Bond in the Light of an Energy Decomposition Analysis (M. Lein, G. Frenking).

Superoperator Many-body Theory of Molecular Currents: Non-equilibrium Green Functions in Real Time (U. Harbola, S. Mukamel).

Role of Computational Chemistry in the Theory of Unimolecular Reaction Rates (W.L. Hase, R. Schinke).

Molecular Dynamics: An Account of i


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© Elsevier Science 2005
Elsevier Science
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About the Editor

Clifford Dykstra

Affiliations and Expertise

Indiana University - Purdue University, Indianapolis, USA

Gernot Frenking

Affiliations and Expertise

Fachbereich Chemie, Philipps-Universität Marburg, Germany

Kwang Kim

Affiliations and Expertise

Department of Chemistry, Pohang University of Science and Technology, Korea

Gustavo Scuseria

Affiliations and Expertise

Department of Chemistry, Rice University, Texas, USA