Voids in molecular crystals: Novel computational approaches to their characterization, physicochemical nature, and influence on bulk properties

分子晶体中的空隙：对其表征、物理化学性质以及对整体性质的影响的新颖计算方法

• 批准号: DP0986315
• 负责人: Prof Mark Spackman
• 金额: $ 20.76万
• 依托单位: The University of Western Australia
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2009
• 资助国家: 澳大利亚
• 起止时间: 2009-01-01 至 2012-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0986315
• 关键词: Voids; molecular; crystals; Novel; computational

Key to the research objectives is further development of our own innovative software and techniques, now used by hundreds of researchers worldwide for the visualization and exploration of the structure and properties of molecular crystals. Through involvement of postdoctoral fellows and PhD students in an international collaborative research program involving a synergy between software development and visualization, and sophisticated modelling of the detailed nature of molecular crystals, the project contributes directly to producing researchers familiar with state-of-the-art theoretical and computational techniques, and well equipped to match the needs of one of the nation's articulated research priorities.

研究目标的关键是进一步开发我们自己的创新软件和技术，目前已被全球数百名研究人员用于可视化和探索分子晶体的结构和性质。通过博士后研究员和博士生参与国际合作研究计划，涉及软件开发和可视化之间的协同作用，以及分子晶体详细性质的复杂建模，该项目直接有助于生产熟悉最先进的理论和计算技术的研究人员，并配备良好，以满足国家明确的研究重点之一的需求。