Computational Quantum Chemistry Study of Molecular Structures, Stabilities and Reactions

分子结构、稳定性和反应的计算量子化学研究

• 批准号: DP0342529
• 负责人: Em/Prof Leo Radom
• 金额: $ 9.2万
• 依托单位: The University of Sydney
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2003
• 资助国家: 澳大利亚
• 起止时间: 2003-01-04 至 2004-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0342529
• 关键词: Computational; Quantum; Chemistry; Study; Molecular

Computational quantum chemistry is revolutionizing the study and practice of chemistry. We will use state-of-the-art computer calculations to investigate chemical structures, stabilities and reactions, particularly for free radicals. Radicals are of great importance in chemistry, biology and polymer science, but are difficult to study experimentally. We will use the computer calculations to determine how to make radicals more stable, how they react to produce polymers, how they cause damage to proteins, and how they are involved in helping vitamin B12 make reactions go faster. We will create new methodologies in order to reliably achieve these goals.

计算量子化学正在革新化学的研究和实践。我们将使用最先进的计算机计算来研究化学结构，稳定性和反应，特别是自由基。自由基在化学、生物学和高分子科学中具有重要的意义，但在实验研究中存在一定的困难。我们将使用计算机计算来确定如何使自由基更稳定，它们如何反应产生聚合物，它们如何对蛋白质造成损害，以及它们如何参与帮助维生素B12使反应更快。我们将创造新的方法，以可靠地实现这些目标。