Tab Article

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