Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry

The First Forty Years

1st Edition - October 13, 2005

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  • Editors: Clifford Dykstra, Gernot Frenking, Kwang Kim, Gustavo Scuseria
  • eBook ISBN: 9780080456249

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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 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 (H2O)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).

Product details

  • No. of pages: 1336
  • Language: English
  • Copyright: © Elsevier Science 2005
  • Published: October 13, 2005
  • Imprint: Elsevier Science
  • eBook ISBN: 9780080456249

About the Editors

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

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