大西拓（編）／先端量子科学 第２巻：人工知能、計算・実験アプローチ Advances in Quantum Science II : Artificial Intelligence, Computational and Experimental Approaches

著者名：Onishi, Taku (EDT)

Springer（2026/09/10発売）

• 言語：ENG
• ISBN：9789819597208
• eISBN：9789819597215

Description

This is the second volume in a comprehensive two-volume set, 'Advances in Quantum Science', whose first volume is 'Advances in Quantum Science I: Theoretical and Methodological Approaches'. The volume concentrates on artificial intelligence and computational chemistry relating to advanced materials and molecular systems, integrating experimental studies. The initial part addresses machine learning for the optimisation of parameters in density functional theory, and the introduction of curvature in differential geometry to molecular systems. Newly artificial intelligence method, which predicts pharmaceutical and molecular properties, is developed. In Part II, the superconductivity of iron-based materials is explored, focusing on Mössbauer spectroscopy. It elucidates atom adsorption and structural characterization in nanomaterials, as well as discussing thermal storage materials.  In Parts III and IV, molecular properties are examined through quantum chemical computations to elucidate photodissociation, and intermolecular interactions. Molecular simulations for proteins are demonstrated. Part V presents quantum phenomena in advanced materials through experimental observations, discussing spin-to-charge conversion and hydrogen diffusion in condensed matter.  Assembly processes and photo-physics are explained in porphyrin organisation. Scanning tunnelling microscopy techniques are demonstrated alongside image data. The synthesis and characterisation are explained for photonic crystals and protein-metal complexes. The introduction of molecular beam techniques is followed by a discussion on molecular collisions. This book aims to assist researchers in electron studies by providing insights to initiate pioneering research.

Table of Contents

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.