Table of Contents: “... Embedding -- DFTB and Hybrid-DFTB Schemes: Application to Metal Nanosystems, Isolated and in Environments -- From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application...”

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Table of Contents: “...Quantum Theory -- Atomic Orbital -- Hartree-Fock method -- Basis function -- Orbital analysis -- Electron correlation -- Atomic orbital calculation -- Molecular orbital calculation of diatomic molecule -- Model construction -- Superexchange interaction...”

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Table of Contents: “...From the Contents: Atomic Orbitals, Electron Spin, Linear Combinations -- Pauling ‘3-Electron Bonds’, 4-Electron 3-Centre Bonding, and the Need for an ‘Increased Valence’ Theory -- Wave-Functions and Valence-Bond Structures for 1-Electron Bonds, Electron...”

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Table of Contents: “... -- Guidelines on the Contracted Schrödinger Equation Methodology -- Molecular Energy Decompositions in the Hilbert-Space of Atomic Orbitals at Correlated Level -- Dirac-Coulomb Equation: Playing with Artifacts -- Are Einstein’s Laws of Relativity a Quantum Effect...”

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Table of Contents: “... Integral -- 17 Atomic Orbitals -- 18 Atomic Terms and Multiplets -- 19 Semiclassical Radiation Theory -- 20 Molecules -- 21 Long-Distance Correlations and Measurement -- Answers to Selected Exercises -- References....”

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Table of Contents: “...Machine generated contents note: 1 Essential atomic orbital theory -- 11 Atomic orbitals for the hydrogen atom -- 12 Radial distribution functions for the hydrogen atom -- 13 Radial wave functions for many-electron atoms -- 14 Slater-type orbitals -- 15...”

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Table of Contents: “...Atomic particles, photons and the quantization of electron energies; Heisenberg's uncertainty principle -- Atomic orbitals -- The electronic configurations of atoms; the periodic classification of the elements -- Periodicity I: some atomic properties...”

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Table of Contents: “...Introduction -- Linear Combination of Atomic Orbitals: H2 and He2 - The Simplest Examples; The Effect of Electronegativity; p-Orbitals and pi-Overlap; Combining AOs to Build MOs; The AH2 Walsh Diagram -- Larger Molecules: Ethylene; Cyclopropane; pi...”

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Table of Contents: “... in Density Functional Methods with Linear Combination of Atomic Orbitals -- 6 Hartree-Fock Treatment of Spin-Polarized Crystals -- 7 The Quantum Theory of Periodic Systems on Modern Computers -- 8 The CRYSTAL Code -- 9 Description of an LAPW DF Program (WIEN95...”

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Table of Contents: “... of a Magnetic Field -- 5. Molecular Symmetries and Crossings of Potential Energy Surfaces in a Magnetic Field -- 6. Atomic Orbital Basis Set for the Numerical Calculation of Properties of Molecules in Strong Magnetic Fields -- 7. Conclusions and Outlook...”

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Table of Contents: “...I. Preliminary Survey -- 1. The Woodward-Hoffmann Rules in Perspective -- II. Symmetry and Energy -- 2. Atoms and Atomic Orbitals -- 3. Diatomic Molecules and Their Molecular Orbitals -- 4. Formation and Deformation of Polyatomic Molecules -- III...”

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Table of Contents: “... on Bloch Wavefunctions -- 12.6 Bloch Functions Expressed in Terms of Atomic Orbitals -- 12.7 Lattice Vibrations -- 12.8 The Spin-Orbit Interaction and Double Space Groups…. -- 12.9 Scattering of an Electron by Lattice Vibrations -- 12.10 Interband Optical...”

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Table of Contents: “... pressure induced nonlinear dispersion in a Doppler-broadened medium -- Unstable periodic atomic orbitals -- Virtual cloud effects in spontaneous decay....”

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Table of Contents: “... Atomic Orbitals -- 2.1 Shapes of Canonical Orbitals -- 2.2 Sizes of Canonical Orbitals -- 2.3 Energies of Canonical AOs -- 2.4 Hybrid Orbitals -- 2.5 Hybrid Orbitals through s-p Mixing -- 2.6 Equivalent s1p1 Hybrid Orbitals -- 2.7 Equivalent sp2 Hybrid...”

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Table of Contents: “... Electronic States. Selection Rules -- 4. Approximate Calculation of the Electronic States of Diatoms -- 4.1 Atomic Potential and Atomic Orbitals -- 4.2 Diatomic Interactions at Large Distances and the Heitler-London Approximation -- 4.3 Pseudopotential Method...”

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Table of Contents: “...Concepts in Catalysis by Transition Metal Oxides -- Electronic Structure Calculations Using Atomic Orbital Methods: Applications to Transition-Metal Compounds and Surfaces -- Bulk and Surface Structures of Non-Metals -- Physical Methods...”

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Table of Contents: “...-Centre Expansion Method -- Relativistic Effects in Solids -- Relativistic Hartree-Fock Theories for Molecules and Crystals in a Linear Combination of Atomic Orbitals Form -- Relativistic Scattered-Wave Calculations for Molecules and Clusters in Solids -- Fully...”

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