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.
* 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
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978-0-08-045624-9 (9780080456249)
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Schweitzer Klassifikation
Selected Chapters A Dynamical, Time-Dependent View of Molecular Theory.Computation of Non-covalent Binding Affinities. The Beginnings of Coupled Cluster Theory: An Eyewitness Account. Controlling Quantum Phenomena with Photonic Reagents. First-Principles Calculations of Anharmonic Vibrational Spectroscopy of Large Molecules.Finding Minima, Transition States, and Following Reaction Pathways on Ab Initio Potential Energy Surfaces. Progress in the Quantum Description of Vibrational Motion of Polyatomic Molecules.Equations of Motion (EOM) Methods for Computing Electron Affinities and Ionization Potentials.Semiempirical Quantum-Chemical Methods in Computational Chemistry. Size-consistent State-specific Multi-reference Methods: A Survey of Some Recent Developments.The Valence Bond Diagram Approach - A Paradigm for Chemical Reactivity. Concepts of Perturbation, Orbital interaction, Orbital Mixing and Orbital Occupation.G2, G3 and Associated Quantum Chemical Models for Accurate Theoretical Thermochemistry.
