# Theory and Applications of Computational Chemistry

**The First Forty Years**

**Edited by**

- Clifford Dykstra, Indiana University - Purdue University, Indianapolis, USA
- Gernot Frenking, Fachbereich Chemie, Philipps-Universität Marburg, Germany
- Kwang Kim, Department of Chemistry, Pohang University of Science and Technology, Korea
- Gustavo Scuseria, Department of Chemistry, Rice University, Texas, USA

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.

View full description### Audience

Graduate students and researchers in chemistry and theoretical chemistry

### Book information

- Published: October 2005
- Imprint: ELSEVIER
- ISBN: 978-0-444-51719-7

### Table of Contents

Computing Technologies, Theories, and Algorithms. The Making of 40 Years and More of Theoretical andComputational 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 its Evolution (R. Kapral, G.I. Ciccotti).

Equations of Motion (EOM) Methods for Computing Electron Affinities and Ionization Potentials (J. Simons).

Multireference Coupled Cluster Method Based on the Brillouin-Wigner Perturbation Theory(P. Carsky *et al*.).

Electronic Structure: The Momentum Perspective (A.J. Thakkar).

Recent Advances in ab initio, DFT, and Relativistic Electronic Structure Theory (Haruyuki Nakano *et al*.).

Semiempirical Quantum-Chemical Methods in Computational Chemistry (W. Thiel).

Size-consistent State-specific Multi-reference Methods: A Survey of Some Recent Developments(D. Pahari *et al*.).

The Valence Bond Diagram Approach - A Paradigm for Chemical Reactivity (S. Shaik, P.C. Hiberty).

Development of Approximate Exchange-Correlation Functionals (G.E. Scuseria, V.N. Staroverov).

Multiconfigurational Quantum Chemistry (B.O. Roos).

Concepts of Perturbation, Orbital interaction, Orbital Mixing and Orbital Occupation (Myung-Hwan Whangbo).

G2, G3 and Associated Quantum Chemical Models for Accurate Theoretical Thermochemistry (K. Raghavachari, L.A. Curtiss).

Factors that Affect Conductance at the Molecular Level (C.W. Bauschlicher, Jr., A. Ricca).

The CH˙˙O Hydrogen Bond. A Historical Account (S. Scheiner).

Ab Initio and DFT Calculations on the Cope Rearrangement, a Reaction with a Chameleonic Transition State (W. Thatcher Borden).

High-Temperature Quantum Chemical Molecular Dynamics Simulations of Carbon Nanostructure Self-Assembly Processes (S. Irle *et al*.).

Computational Chemistry of Isomeric Fullerenes and Endofullerenes (Z. Slanina, S. Nagase).

On the importance of Many-Body Forces in Clusters and Condensed Phase (Krzysztof Szalewicz *et al*.).

Clusters to Functional Molecules, Nanomaterials, and Molecular Devices: Theoretical Exploration(Kwang S. Kim *et al*.).

Monte Carlo Simulations of the Finite Temperature Properties of (H_{2}O)_{6} (R.A. Christie, K.D. Jordan).

Computational Quantum Chemistry on Polymer Chains: Aspects of the Last Half Century (J-M. André).

Forty Years of Ab Initio Calculations on Intermolecular Forces (P.E.S. Wormer, Ad van der Avoird).

Applied Density Functional Theory and the deMon Codes 1964 to 2004 (D.R. Salahub *et al*.).

SAC-CI Method Applied to Molecular Spectroscopy (M. Ehara *et al*.).

Forty Years of Fenske-Hall Molecular Orbital Theory(C.E. Webster, M.B. Hall).

Advances in Electronic Structure Theory: GAMESS a Decade Later (M.S. Gordon, M.W. Schmidt).

How and Why Coupled-Cluster Theory Became the Preeminent Method in Ab initio Quantum Chemistry(R.J. Bartlett).