Theoretical Chemistry Accounts

Table of Contents

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   Book Overview
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   Chapter 1 Perspective on „Zur Quantentheorie der Spektrallinien“
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   Chapter 2 A Perspective on “Volume and heat of hydration of ions”
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   Chapter 3 Perspective on „Zur Quantentheorie der Molekeln“
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   Chapter 4 Perspective on “Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik”
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   Chapter 5 Perspective on “Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium”
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   Chapter 6 Perspective on “Quantum mechanics of many-electron systems”
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   Chapter 7 Perspective on “Quantentheoretische Beiträge zum Benzolproblem. I. Die Elektronenkonfiguration des Benzols und verwandter Beziehungen”
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   Chapter 8 Perspective on “The activated complex in chemical reactions”
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    Chapter 9 Cavity and reaction field: “robust” concepts. Perspective on “Electric moments of molecules in liquids”
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    Chapter 10 Perspective on “The transition state method”
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    Chapter 11 Perspective on “Conduction in polar crystals. I. Electrolyte conduction in solid salts”
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    Chapter 12 Reaction rates in condensed phases. Perspective on “Brownian motion in a field of force and the diffusion model of chemical reactions”
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    Chapter 13 Perspective on “The effect of shape on the interaction of colloidal particles”
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    Chapter 14 Perspective on Norman Ramsey’s theories of NMR chemical shifts and nuclear spin—spin coupling
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    Chapter 15 Perspective on “New developments in molecular orbital theory”
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    Chapter 16 Perspective on “A molecular orbital theory of reactivity in aromatic hydrocarbons”
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    Chapter 17 Perspective on “The spectra and electronic structure of the tetrahedral ions MnO 4 − , CrO 4 − , and ClO 4 − ”
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    Chapter 18 Perspective on “Equation of state calculations by fast computing machines”
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    Chapter 19 Perspective on “Quantum theory of many-particle systems I, II, and III”
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    Chapter 20 Perspective on “On the theory of oxidation—reduction reactions involving electron transfer. I”
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    Chapter 21 Perspective on “Statistical mechanical theory of irreversible processes. I. General theory and simple applications to magnetic and conduction problems.”
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    Chapter 22 Using classical mechanics in a quantum framework. Perspective on “Semiclassical description of scattering”
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    Chapter 23 Chemical building blocks in quantum chemical calculations. Perspective on “The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices”
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    Chapter 24 Perspective on “Some recent developments in the theory of molecular energy levels”
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    Chapter 25 Perspective on “The physical nature of the chemical bond”
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    Chapter 26 Perspective on “An extended Hückel theory. I. Hydrocarbons”
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    Chapter 27 Perspective on “Stereochemistry of polypeptide chain conformations”
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    Chapter 28 Perspective on “Inhomogeneous electron gas”
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    Chapter 29 Perspective on “Correlations in the motion of atoms in liquid argon”
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    Chapter 30 Perspective on “Self-consistent equations including exchange and correlation effects”
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    Chapter 31 Perspective on “Exchange reactions with activation energy. I. Simple barrier potential for (H, H 2 )”
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    Chapter 32 Perspective on “On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods”
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    Chapter 33 Multireference many-body methods. Perspective on “Linked-cluster expansions for the nuclear many-body problem”
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    Chapter 34 Finding the way through intermolecular forces. Perspective on “Permanent and induced molecular moments and long-range intermolecular forces”
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    Chapter 35 Perspective on “Molecular collisions. VIII”
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    Chapter 36 Perspective on “Benzynes, dehydroconjugated molecules, and the interaction of orbitals separated by a number of intervening σ bonds”
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    Chapter 37 Perspective on “Intermolecular orbital theory of the interactions between conjugated systems.” I General theory; II Thermal and photochemical cycloadditions
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    Chapter 38 Two landmarks in polymer physics: the Edwards model and de Gennes’ observation
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    Chapter 39 Perspective on “Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory”
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    Chapter 40 Perspective on “Semiclassical theory of atom—diatom collisions: path integrals and the classical S matrix”
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    Chapter 41 Quantum wavepacket approach to chemical reaction dynamics. Perspective on “Dynamics of the collinear H + H 2 reaction. I. Probability density and flux”
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    Chapter 42 Perspective on “Molecular dynamics study of liquid water”
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    Chapter 43 Sugar anomerism — a short and sweet digression Perspective on “The application of ab initio molecular orbital theory to the anomeric effect”
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    Chapter 44 From Xα-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on “Chemical bonding of a molecular transition-metal ion in a crystalline environment”
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    Chapter 45 Perspective on “Self-consistent molecular Hartree—Flock—Slater calculations”
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    Chapter 46 Perspective on “MO approach to electronic spectra of radicals” Čársky P, Zahradník R (1973) Top Curr Chem 43: 1
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    Chapter 47 Perspective on “Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems”
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    Chapter 48 Perspective on “Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions”
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    Chapter 49 Perspective on “Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H + H 2 ”
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    Chapter 50 Perspective on “Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme”
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    Chapter 51 Perspective on “Theoretical interpretation of 1–2 asymmetric induction. The importance of antiperiplanarity”
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    Chapter 52 Perspective on “Dynamics of folded proteins”
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    Chapter 53 Perspective on “Statistical mechanics of isomerization dynamics in liquids and the transition state approximation”
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    Chapter 54 Perspective on “The energetics of enzymatic reactions”
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    Chapter 55 The origin of the pseudopotential density functional method. Perspective on “Microscopic theory of phase transformation and lattice dynamics of Si”
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    Chapter 56 Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects”
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    Chapter 57 Perspective on “Density-functional theory for fractional particle number: derivative discontinuities of the energy”
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    Chapter 58 Perspective on “Principles for a direct SCF approach to LCAO-MO ab initio calculations”
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    Chapter 59 Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”
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    Chapter 60 Perspective on “Density functional thermochemistry. III. The role of exact exchange”