Phase-Space Natural Orbital Functional Theory

相空间自然轨道泛函理论

• 批准号: 435374-2013
• 负责人: Hollett, Joshua
• 金额: $ 2.33万
• 依托单位: University of Winnipeg
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=552763
• 关键词: Phase; Space; Natural; Orbital; Functional

Computational chemistry has become an important tool for predicting, confirming, and explaining experimental results in not only all fields of chemistry, but in areas such as molecular biology and nanotechnology. High quality, mathematically rigorous, and computationally expensive calculations provide chemical properties within the errors of experimental measurements, but are currently unfeasible for large systems. Therefore when studying systems such as proteins, surfaces of materials, or bulk properties of molecular ensembles (eg. compounds dissolved in water), it is necessary to employ more approximate computational chemistry methods.

计算化学已经成为预测、证实和解释实验结果的重要工具，不仅在化学的所有领域，而且在分子生物学和纳米技术等领域。高质量、数学上严格且计算上昂贵的计算在实验测量的误差内提供化学性质，但目前对于大型系统是不可行的。 因此，当研究系统，如蛋白质，材料表面，或整体性质的分子系综（如。溶解在水中的化合物），有必要采用更近似的计算化学方法。