Advances in Quantum Science II

Beschreibung

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.

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.

Autor*in

Taku Onishi

Themen in »Advances in Quantum Science II«

Machine learning Density functional theory (DFT) Molecular curvature Drug design Mössbauer spectroscopy Nanomaterial Metal adsorption Thermal storage material Photodissociation Intermolecular interaction Canonical molecular orbital Reactive force field Spin-charge conversion Nuclear quantum effect Molecular assembly

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