10 research outputs found

    Solvation thermodynamics of organic molecules by the molecular integral equation theory : approaching chemical accuracy

    Get PDF
    The integral equation theory (IET) of molecular liquids has been an active area of academic research in theoretical and computational physical chemistry for over 40 years because it provides a consistent theoretical framework to describe the structural and thermodynamic properties of liquid-phase solutions. The theory can describe pure and mixed solvent systems (including anisotropic and nonequilibrium systems) and has already been used for theoretical studies of a vast range of problems in chemical physics / physical chemistry, molecular biology, colloids, soft matter, and electrochemistry. A consider- able advantage of IET is that it can be used to study speci fi c solute − solvent interactions, unlike continuum solvent models, but yet it requires considerably less computational expense than explicit solvent simulations

    Advances in Molecular Simulation

    Get PDF
    Molecular simulations are commonly used in physics, chemistry, biology, material science, engineering, and even medicine. This book provides a wide range of molecular simulation methods and their applications in various fields. It reflects the power of molecular simulation as an effective research tool. We hope that the presented results can provide an impetus for further fruitful studies

    筑波大学計算科学研究センター 平成26年度 年次報告書

    Get PDF
    1 平成26年度重点施策および改善目標の達成状況 …… 22 自己評価と課題 …… 103 各研究部門の報告 …… 13I.素粒子物理研究部門 …… 13Ⅱ.宇宙・原子核物理研究部門 …… 40 Ⅱ-1.宇宙分野 …… 40 Ⅱ-2.原子核物理分野 …… 63Ⅲ.量子物性研究部門 …… 78Ⅳ.生命科学研究部門 …… 96 Ⅳ-1.生命機能情報分野 …… 96 Ⅳ-2.分子進化分野 …… 108Ⅴ.地球環境研究部門 …… 123Ⅵ.高性能計算システム研究部門 …… 133Ⅶ.計算情報学研究部 …… 166 Ⅶ-1.データ基盤分野 …… 166 Ⅶ-2.計算メディア分野 …… 18

    Assessment of Molecular Modeling & Simulation

    Full text link

    Proceedings of the 19th Sound and Music Computing Conference

    Get PDF
    Proceedings of the 19th Sound and Music Computing Conference - June 5-12, 2022 - Saint-Étienne (France). https://smc22.grame.f

    Safety and Reliability - Safe Societies in a Changing World

    Get PDF
    The contributions cover a wide range of methodologies and application areas for safety and reliability that contribute to safe societies in a changing world. These methodologies and applications include: - foundations of risk and reliability assessment and management - mathematical methods in reliability and safety - risk assessment - risk management - system reliability - uncertainty analysis - digitalization and big data - prognostics and system health management - occupational safety - accident and incident modeling - maintenance modeling and applications - simulation for safety and reliability analysis - dynamic risk and barrier management - organizational factors and safety culture - human factors and human reliability - resilience engineering - structural reliability - natural hazards - security - economic analysis in risk managemen

    Queensland University of Technology: Handbook 1995

    Get PDF
    The Queensland University of Technology handbook gives an outline of the faculties and subject offerings available that were offered by QUT

    Queensland University of Technology: Handbook 1995

    Get PDF
    The Queensland University of Technology handbook gives an outline of the faculties and subject offerings available that were offered by QUT
    corecore