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

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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 orbitals -- Analysis....”

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Table of Contents: “...Current and Future Challenges in Modern Drug Discovery -- QM Implementation in Drug Design: Does It Really Help? -- Guiding Medicinal Chemistry with Fragment Molecular Orbital (FMO) Method -- Analyzing Interactions with the Fragment Molecular Orbital...”

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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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Table of Contents: “... and Damage Mechanisms in High Temperature Ni, Co and Fe-based Superalloys -- Prediction of Incipient Melting Map and Features of Ni-base Superalloys Using Molecular Orbital Method -- Part 19. Dynamic Behavior of Materials VIII -- Mechanical Properties and Shear...”

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Table of Contents: “... fundamentals to applications -- Molecular orbital tomography based on high-order harmonic generation: principles and perspectives -- Laser ablation propulsion and its applications in space -- Laser structuring of soft materials: laser- induced forward transfer...”

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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: “... and Damage Mechanisms in High Temperature Ni, Co and Fe-based Superalloys -- Prediction of Incipient Melting Map and Features of Ni-base Superalloys Using Molecular Orbital Method -- Part 19. Dynamic Behavior of Materials VIII -- Mechanical Properties and Shear...”

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