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| THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY
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The First Forty Years
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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
Description
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.
Audience
Graduate students and researchers in chemistry and theoretical chemistry
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. Ohrn, 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. Andre).
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).
| Bibliographic details |
Paperback, 1336 pages, publication date: OCT-2005
ISBN-13: 978-0-444-51904-7
ISBN-10: 0-444-51904-1
Imprint: ELSEVIER
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Last update: 5 Sep 2009
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