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.
Dedication
Chapter 1 : Computing Technologies, Theories, and Algorithms. The Making of 40 Years and More of Theoretical and Computational Chemistry Chapter 2 : Dynamical, Time-Dependent View of Molecular Theory Chapter 3 : Computation of Non-covalent Binding Affinities Chapter 4 : Electrodynamics in Computational Chemistry Chapter 5 : Variational Transition State Theory Chapter 6 : Computational Chemistry : Attempting to Simulate Large Molecular Systems Chapter 7 : The Beginnings of Coupled Cluster Theory : An Eyewitness Account Chapter 8 : Controlling Quantum Phenomena with Photonic Reagents Chapter 9 : First-Principles Calculations of Anharmonic Vibrational Spectroscopy of Large Molecules Chapter 10 : Finding Minima, Transition States, and Following Reaction Pathways on Ab Initio Potential Energy Surfaces Chapter 11 : Progress in the Quantum Description of Vibrational Motion of Polyatomic Molecules Chapter 12 : Toward Accurate Computations in Photobiology Chapter 13 : The Nature of the Chemical Bond in the Light of an Energy Decomposition Analysis Chapter 14 : Superoperator Many-body Theory of Molecular Currents : Non-equilibrium Green Functions in Real Time Chapter 15 : Role of Computational Chemistry in the Theory of Unimolecular Reaction Rates Chapter 16 : Molecular Dynamics : An Account of its Evolution Chapter 17 : Equations of Motion (EOM) Methods for Computing Electron Affinities and Ionization Potentials Chapter 18 : Multireference Coupled Cluster Method Based on the Brillouin-Wigner Perturbation Theory Chapter 19 : Electronic Structure : The Momentum Perspective Chapter 20 : Recent Advances in ab initio, Density Functional Theory, and Relativistic Electronic Structure Theory Chapter 21 : Semiempirical Quantum-Chemical Methods in Computational Chemistry Chapter 22 : Size-consistent State-specific Multi-reference Methods : A Survey of Some Recent Developments Chapter 23 : The Valence Bond Diagram Approach : A Paradigm for Chemical Reactivity Chapter 24 : Progress in the Development of Exchange-Correlation Functionals Chapter 25 : Multiconfigurational Quantum Chemistry Chapter 26 : Concepts of Perturbation, Orbital interaction, Orbital Mixing and Orbital Occupation Chapter 27 : G2, G3 and Associated Quantum Chemical Models for Accurate Theoretical Thermochemistry Chapter 28 : Factors that Affect Conductance at the Molecular Level Chapter 29 : The CH%u02D9%u02D9%u02D9O Hydrogen Bond : A Historical Account Chapter 30 : Ab Initio and DFT Calculations on the Cope Rearrangement, a Reaction with a Chameleonic Transition State Chapter 31 : High-Temperature Quantum Chemical Molecular Dynamics Simulations of Carbon Nanostructure Self-Assembly Processes Chapter 32 : Computational Chemistry of Isomeric Fullerenes and Endofullerenes Chapter 33 : On the importance of Many-Body Forces in Clusters and Condensed Phase Chapter 34 : Clusters to Functional Molecules, Nanomaterials, and Molecular Devices : Theoretical Exploration Chapter 35 : Monte Carlo Simulations of the Finite Temperature Properties of (H2O)6 Chapter 36 : Computational Quantum Chemistry on Polymer Chains : Aspects of the Last Half Century Chapter 37 : Forty Years of Ab Initio Calculations on Intermolecular Forces Chapter 38 : Applied Density Functional Theory and the deMon Codes 1964-2004 Chapter 39 : SAC-CI Method Applied to Molecular Spectroscopy Chapter 40 : Forty Years of Fenske-Hall Molecular Orbital Theory Chapter 41 : Advances in Electronic Structure Theory : GAMESS a Decade Later Chapter 42 : How and Why Coupled-Cluster Theory Became the Pre-eminent Method in Ab initio Quantum Chemistry
Biographical Sketches of Contributors
Subject Index
