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Table of Contents: “... to Computing Spectra of Complex Atomic Systems: Spectral Data for Ne-like Ions -- Relativistic Quantum Chemistry and Spectroscopy of Pionic Atomic Systems: Hyperfine Structure -- Part III. Molecular Systems -- Low-Cost Generation of Optimal Molecular Orbitals...”

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Table of Contents: “...Attosecond Atomic Photoionization -- Attosecond Interferomety -- Attosecond Dynamics in Liquids -- Strong-Field Electron Dynamics in Solids -- Attosecond space-time imaging with electron microscopy and diffraction -- Towards time-resolved molecular...”

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Table of Contents: “... for Drug Discovery -- High Throughput Structure-Based Drug Design (HT-SBDD) Using Drug Docking, Fragment Molecular Orbital Calculations, and Molecular Dynamic Techniques -- HPC Framework for Performing In Silico Trials Using a 3D Virtual Human Cardiac Population...”

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Table of Contents: “... and Detection -- Information-driven antibody-antigen modelling with HADDOCK -- Structural modeling of adaptive immune responses to infection -- Protein-Protein Interaction Modelling with the Fragment Molecular Orbital Method -- Structural Considerations in Affinity...”

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Table of Contents: “...8. Electronic structure of molecules -- 8.1. Problem definition -- 8.2. Molecular orbitals -- 8.3. Electronic configurations -- 8.4. Electronic transitions : the Franck-Condon principle...”

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Table of Contents: “... -- Uniformity of Physical Motion Systems and Surface Chaos -- Surface Chaos Behavior of Molecular Orbit -- Surface Chaotic Theory and the Growth of Harmful Algal Bloom -- Surface Chaos-Based Image Encryption Design -- The Relationships Among Spatial Body Chaos...”

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Table of Contents: “...Part 1: Positioning of FMO -- Fragment molecular orbital method as cluster expansion -- Comparison of various fragmentation methods for quantum chemical calculations of large molecular systems -- Part 2: Programs -- Recent development of the fragment...”

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Table of Contents: “... ion recoil of ethanol in intense laser fields -- The Shanghai Superintense Ultrafast Laser Facility (SULF) project -- Effects of electron correlation on the intense field ionization of molecules: Effective potentials of time-dependent molecular orbitals...”

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Subject (ZB): “...molecular orbital theory...”

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Table of Contents: “...1. Introduction: What is understanding chemistry? -- 2. How the chemical processes are qualitatively explained by the simple molecular orbital theory -- 3. How the chemical processes are visualized and quantified by VCD and VCC -- 4. Relationship between...”

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Table of Contents: “...15. Relationship between Green's functions, molecular orbitals and densities of states -- 15.1. Introduction -- 15.2. The Coulson-Rushbrooke theorem -- 15.3. An orbital symmetry rule -- 15.4. Densities of states -- 15.5. van Hove singularities -- 15.6. A...”

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Table of Contents: “...-7 Chemical Reaction -- 2-8 Molecular Design -- 3. Fundamentals of the Analysis Tools -- 3-1 Molecular Orbital Calculations -- 3-2 Density Functional Theory (DFT) Calculations -- 3-3 ONIOM Calculations -- 3-4 Crystal Orbital Calculations -- 3-5 Molecular...”

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Subject (ZB): “...Molecular orbitals -- Analysis....”

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