Part I Machine Learning and Artificial Intelligence.- Chapter 1 Statistical Optimisation of Hartree-Fock Exchange Coefficient in Hybrid Density Functional Theory: Supervised Machine Learning by Python Programming.- Chapter 2 Molecular Curvature in Polyethylene Molecules –Mathematical Modelling by Python Programming.- Chapter 3 Study on New Quantum Artificial Intelligence Method Predicting Pharmaceutical and Molecular Properties with Machine Learning Models Using Molecular Orbital Energies as Explanatory Variables.- Part II Quantum Calculations for Advance Materials - Collaboration with Experimental Studies.- Chapter 4 On The Mutual Synergy of 57Fe Mössbauer Spectroscopy Methods and Modern Quantum Chemistry Approaches in The Studies of Iron-Based Superconductors.- Chapter 5 Exploring the Adsorption Mechanisms of Heavy Metals and Chemicals on Two-Dimensional Carbon-Based Nanomaterials: Density Functional Theory and Experimental Perspectives.- Chapter 6 Computational and Experimental Insights into Carbyne and Graphene Nanoribbons Confined in Carbon Nanotubes.- Chapter 7 Computer Simulation of Thermal Storage Materials.- Part III Quantum Calculations for Molecules.- Chapter 8 Theoretical Study on Photodissociations of Palladium Chloride Complexes.- Chapter 9 Complementary Approaches to the Study of Non-Covalent Interactions in Van der Waals Clusters: Theory and Experiments.- Part IV Computational Biology.- Chapter 10 Encouragement of Canonical Molecular Orbital Calculations for Proteins.- Chapter 11 Advances in Force Field Development and Molecular Dynamics Simulations Driven by Quantum Chemistry.- Part V Applied Physics and Physical Chemistry.- Chapter 12 Efficient Spin-Charge Conversion in Two-Dimensional Electron-Gas Systems in Oxides for Future Energy-Efficient Data Processing Technology.- Chapter 13 Nuclear Quantum Effects of Hydrogen in Metals.- Chapter 14 Porphyrin Organization — Assembly Processes and Photophysics.- Chapter 15 Chirality at Metal Surfaces through Scanning Tunneling Microscopy and Tip-Enhanced Raman Spectroscopy.- Chapter 16 Trends in Photocatalytic Properties of Three-Dimensionally Ordered Macroporous Metal Oxynitride Inverse Opals.- Chapter 17 Computational and Experimental Approaches for Protein‒Metal Complex Hybrid Materials.- Chapter 18 Basic Technique for Oriented Molecular Beam.
