Chemistry and Mathematics in Phase Space (CHAMPS)
Chemistry and Mathematics in Phase Space (CHAMPS)
批准号:
EP/P021123/1
负责人:
Steve Wiggins
金额:
$525.52万
依托单位:
依托单位国家:
英国
项目类别:
Research Grant
财政年份:
2017
资助国家:
英国
项目状态:
已结题
起止时间:
2017 至 --
中文摘要
点击翻译按钮获取中文摘要
英文摘要
The 6 year CHAMPS Programme Grant (PG) addresses the urgent need to provide a framework for understanding and exploiting the explosion in dynamical information coming out of modern experiments and simulations in chemistry and chemical biology. By developing methods in nonlinear dynamics to replace the ubiquitous configuration-space projections of these inherently multidimensional datasets with phase-space representations, it will be possible to provide comprehensible models that capture the key dynamics of complex systems. These new models will revolutionise our understanding of chemical transformation, with impacts on all industries that rely on understanding chemical change, from the pharmaceutical industries to those in the rapidly developing energy sector. By its very nature, the research will have impact on a wide variety of EPSRC research themes, including health care, energy, and environmental change. And because the work requires an unprecedented partnership between mathematicians and chemists, it will bridge several themes that EPSRC has highlighted as critical to its strategy. The young scientists trained in this programme will have unmatched interdisciplinary skills, and provide UK research leadership for decades to come. In particular, we expect that they will be creating their own new fields of study, and will thereby carry on attracting the best young scientists from around the world to come to the UK. A PG is vital to provide the critical mass, flexibility and scope needed to tackle the major scientific cross-disciplinary challenges set out in this proposal. The alternative funding model of individual grants to the PI and CoIs would leave the PDRAs localised in particular research groups and thereby maintain the traditional disciplinary separation, which we are seeking to break down.
期刊论文(10)
专著(0)
科研奖励(0)
会议论文
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Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality
在虚拟现实中使用交互式量子化学训练神经网络来学习反应势能表面
DOI:
10.48550/arxiv.1901.05417
发表时间:
2019
期刊:
影响因子:
--
作者:
[Amabilino S]
通讯作者:
Amabilino S
The phase space mechanism for selectivity in a symmetric potential energy surface with a post-transition-state bifurcation
具有后过渡态分岔的对称势能面选择性的相空间机制
DOI:
10.1016/j.cplett.2020.137610
发表时间:
2020
期刊:
Chemical Physics Letters
影响因子:
2.8
作者:
[Agaoglou M]
通讯作者:
Agaoglou M
Training atomic neural networks using fragment-based data generated in virtual reality
使用虚拟现实中生成的基于片段的数据训练原子神经网络
DOI:
10.48550/arxiv.2007.02824
发表时间:
2020
期刊:
影响因子:
--
作者:
[Amabilino S]
通讯作者:
Amabilino S
The Influence of a Parameter that Controls the Asymmetry of a Potential Energy Surface with an Entrance Channel and Two Potential Wells
控制具有入口通道和两个势阱的势能面不对称性的参数的影响
DOI:
10.1134/s1560354722020071
发表时间:
2022
期刊:
Regular and Chaotic Dynamics
影响因子:
1.4
作者:
[Agaoglou M]
通讯作者:
Agaoglou M
Visualizing the Phase Space of the HeI_2 van der Waals Complex using Lagrangian Descriptors
使用拉格朗日描述符可视化 HeI_2 范德华复合体的相空间
DOI:
10.48550/arxiv.2103.06682
发表时间:
2021
期刊:
影响因子:
--
作者:
[Agaoglou M]
通讯作者:
Agaoglou M
共 7 条
Non-Statisticality, Selectivity and Phase Space Structure in Organic Reactions
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批准号:EP/K000489/1
-
项目类别:Research Grant
-
资助金额:$47.55万
-
财政年份:2013
-
负责人:Steve Wiggins
-
依托单位:
Bioenergy in Africa - Opportunities and Risks of Jatropha and Related Crops
-
批准号:BB/H014314/1
-
项目类别:Research Grant
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资助金额:$12.09万
-
财政年份:2010
-
负责人:Steve Wiggins
-
依托单位:
国内基金
海外基金
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普林斯顿应用数学指南(The Princeton Companion to Applied Mathematics )的翻译与出版
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批准号:12226506
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项目类别:数学天元基金项目
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资助金额:10.0万元
-
批准年份:2022
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负责人:程晓亮
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依托单位:
Handbook of the Mathematics of the Arts and Sciences的中文翻译
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批准号:12226504
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项目类别:数学天元基金项目
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资助金额:20.0万元
-
批准年份:2022
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负责人:黄朝凌
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依托单位:
数学之源书(Source book in mathematics)的翻译与出版
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批准号:11826405
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项目类别:数学天元基金项目
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资助金额:3.0万元
-
批准年份:2018
-
负责人:程晓亮
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依托单位:
怀尔德“Mathematics as a cultural system”翻译研究
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批准号:11726404
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项目类别:数学天元基金项目
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资助金额:3.0万元
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批准年份:2017
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负责人:刘鹏飞
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依托单位:
Frontiers of Mathematics in China
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批准号:11024802
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项目类别:专项基金项目
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资助金额:16.0万元
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批准年份:2010
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负责人:陆珊年
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依托单位: