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Beyond the Orbital Picture: New Computational Approaches to Chemical Phenomena

Beyond the Orbital Picture: New Computational Approaches to Chemical Phenomena
超越轨道图片：化学现象的新计算方法
批准号：
262010-2013
负责人：
Ayers, Paul
金额：
$9.03万
依托单位：
McMaster University
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
项目状态：
已结题
起止时间：
2014-01-01 至 2015-12-31
来源：
https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=547946
关键词：
BeyondOrbitalPictureNewComputational

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中文摘要
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英文摘要
Chemists solve problems by making molecules and materials with useful properties. Sometimes a chemical problem can be solved by finding an efficient and environmentally friendly way to make a known substance from readily available starting materials. Computational chemistry software lets chemists explore possible synthetic pathways before they embark on the time-consuming quest to make a substance. Sometimes solving a chemical problem requires creating an entirely new substance. It is impossible to systematically test all possible substances, so chemists use qualitative theoretical rules and quantitative computations to navigate through the astronomical number of possibilities until they find a substance with desirable properties.
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Theoretical Chemistry
  • 批准号：
    CRC-2015-00033
  • 项目类别：
    Canada Research Chairs
  • 资助金额：
    $14.57万
  • 财政年份：
    2022
  • 负责人：
    Ayers, Paul
  • 依托单位：
    McMaster University
Quantitative and Qualitative Tools for Predicting the Products and Mechanisms of Chemical Reactions
  • 批准号：
    RGPIN-2018-06652
  • 项目类别：
    Discovery Grants Program - Individual
  • 资助金额：
    $17.63万
  • 财政年份：
    2022
  • 负责人：
    Ayers, Paul
  • 依托单位：
    McMaster University
Quantitative and Qualitative Tools for Predicting the Products and Mechanisms of Chemical Reactions
  • 批准号：
    RGPIN-2018-06652
  • 项目类别：
    Discovery Grants Program - Individual
  • 资助金额：
    $8.81万
  • 财政年份：
    2021
  • 负责人：
    Ayers, Paul
  • 依托单位：
    McMaster University
Theoretical Chemistry
  • 批准号：
    CRC-2015-00033
  • 项目类别：
    Canada Research Chairs
  • 资助金额：
    $14.57万
  • 财政年份：
    2021
  • 负责人：
    Ayers, Paul
  • 依托单位：
    McMaster University
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