Quantitative and Qualitative Tools for Predicting the Products and Mechanisms of Chemical Reactions
预测化学反应产物和机理的定量和定性工具
基本信息
- 批准号:RGPIN-2018-06652
- 负责人:
- 金额:$ 8.81万
- 依托单位:
- 依托单位国家:加拿大
- 项目类别:Discovery Grants Program - Individual
- 财政年份:2021
- 资助国家:加拿大
- 起止时间:2021-01-01 至 2022-12-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
chemical concepts; chemical reaction mechanisms; density functional theory; electron correlation; machine learning; molecular electronic structure theory; molecular modelling; numerical algorithms; quantum chemistry; software design and development
化学概念;化学反应机理;密度泛函理论;电子相关;机器学习;分子电子结构理论;分子模拟;数值算法;量子化学;软件设计与开发
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Ayers, Paul其他文献
Conceptual density functional theory: status, prospects, issues
- DOI:
10.1007/s00214-020-2546-7 - 发表时间:
2020-01-31 - 期刊:
- 影响因子:1.7
- 作者:
Geerlings, Paul;Chamorro, Eduardo;Ayers, Paul - 通讯作者:
Ayers, Paul
Should negative electron affinities be used for evaluating the chemical hardness?
- DOI:
10.1039/c0cp01785j - 发表时间:
2011-01-01 - 期刊:
- 影响因子:3.3
- 作者:
Cardenas, Carlos;Ayers, Paul;Geerlings, Paul - 通讯作者:
Geerlings, Paul
Implementing a National Tractor Safety Program: Using "Whole System in a Room" to Mobilize Partners and Implement Solutions
- DOI:
10.1080/1059924x.2016.1142916 - 发表时间:
2016-04-02 - 期刊:
- 影响因子:2.4
- 作者:
Tinc, Pamela J.;Ayers, Paul;Sorensen, Julie - 通讯作者:
Sorensen, Julie
ROPS designs to protect operators during agricultural tractor rollovers
- DOI:
10.1016/j.jterra.2017.05.003 - 发表时间:
2018-02-01 - 期刊:
- 影响因子:2.4
- 作者:
Ayers, Paul;Khorsandi, Farzaneh;Araujo, Guilherme - 通讯作者:
Araujo, Guilherme
Influence of turning radius on wheeled military vehicle induced rut formation
- DOI:
10.1016/j.jterra.2009.02.004 - 发表时间:
2009-04-01 - 期刊:
- 影响因子:2.4
- 作者:
Liu, Kun;Ayers, Paul;Anderson, Alan - 通讯作者:
Anderson, Alan
Ayers, Paul的其他文献
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{{ truncateString('Ayers, Paul', 18)}}的其他基金
Quantitative and Qualitative Tools for Predicting the Products and Mechanisms of Chemical Reactions
预测化学反应产物和机理的定量和定性工具
- 批准号:
RGPIN-2018-06652 - 财政年份:2022
- 资助金额:
$ 8.81万 - 项目类别:
Discovery Grants Program - Individual
Quantitative and Qualitative Tools for Predicting the Products and Mechanisms of Chemical Reactions
预测化学反应产物和机理的定量和定性工具
- 批准号:
RGPIN-2018-06652 - 财政年份:2020
- 资助金额:
$ 8.81万 - 项目类别:
Discovery Grants Program - Individual
Quantitative and Qualitative Tools for Predicting the Products and Mechanisms of Chemical Reactions
预测化学反应产物和机理的定量和定性工具
- 批准号:
RGPIN-2018-06652 - 财政年份:2019
- 资助金额:
$ 8.81万 - 项目类别:
Discovery Grants Program - Individual
Quantitative and Qualitative Tools for Predicting the Products and Mechanisms of Chemical Reactions
预测化学反应产物和机理的定量和定性工具
- 批准号:
RGPIN-2018-06652 - 财政年份:2018
- 资助金额:
$ 8.81万 - 项目类别:
Discovery Grants Program - Individual
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 - 财政年份:2017
- 资助金额:
$ 8.81万 - 项目类别:
Discovery Grants Program - Individual
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