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Electronic Structure Theory: Algorithms, Applications and Cheminformatics

Electronic Structure Theory: Algorithms, Applications and Cheminformatics
电子结构理论：算法、应用和化学信息学
批准号：
RGPIN-2016-04823
负责人：
Poirier, Raymond
金额：
$1.82万
依托单位：
Memorial University of Newfoundland
依托单位国家：
加拿大
项目类别：
Discovery Grants Program - Individual
财政年份：
2017
资助国家：
加拿大
项目状态：
已结题
起止时间：
2017-01-01 至 2018-12-31
来源：
https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=632361
关键词：
ElectronicStructureTheoryAlgorithmsApplications

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英文摘要
: No computational methodologies currently exist that can deal reliably with macromolecules or complex chemical process. Rational drug-design, rational design of new materials, catalysis, reactions in solution, excited states of large molecules, surface chemistry, and protein folding are all examples of problems that are very challenging to computational chemists. The research focuses broadly on the development of novel and innovative methods for preforming electronic structure calculations. The long-term goal is to develop reliable methodologies for dealing with very large molecules, such as proteins. The theories should also be simple enough to provide insight into the chemistry.
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Electronic Structure Theory: Algorithms, Applications and Cheminformatics
  • 批准号：
    RGPIN-2016-04823
  • 项目类别：
    Discovery Grants Program - Individual
  • 资助金额：
    $1.82万
  • 财政年份：
    2021
  • 负责人：
    Poirier, Raymond
  • 依托单位：
    Memorial University of Newfoundland
Electronic Structure Theory: Algorithms, Applications and Cheminformatics
  • 批准号：
    RGPIN-2016-04823
  • 项目类别：
    Discovery Grants Program - Individual
  • 资助金额：
    $1.82万
  • 财政年份：
    2020
  • 负责人：
    Poirier, Raymond
  • 依托单位：
    Memorial University of Newfoundland
Electronic Structure Theory: Algorithms, Applications and Cheminformatics
  • 批准号：
    RGPIN-2016-04823
  • 项目类别：
    Discovery Grants Program - Individual
  • 资助金额：
    $1.82万
  • 财政年份：
    2019
  • 负责人：
    Poirier, Raymond
  • 依托单位：
    Memorial University of Newfoundland
Electronic Structure Theory: Algorithms, Applications and Cheminformatics
  • 批准号：
    RGPIN-2016-04823
  • 项目类别：
    Discovery Grants Program - Individual
  • 资助金额：
    $1.82万
  • 财政年份：
    2018
  • 负责人：
    Poirier, Raymond
  • 依托单位：
    Memorial University of Newfoundland
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