Theoretical and Computational Studies of Molecular Dynamics

分子动力学的理论与计算研究

基本信息

  • 批准号:
    9423162
  • 负责人:
  • 金额:
    $ 16.2万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    1995
  • 资助国家:
    美国
  • 起止时间:
    1995-05-01 至 1999-04-30
  • 项目状态:
    已结题

项目摘要

Professor Joel M. Bowman at the Department of Chemistry, Emory University, is supported by a grant from the Theoretical and Computational Chemistry Program at NSF for the computational study of the reaction dynamics for gas phase molecules. Four specific molecular processes are being studied under this grant. An important aspect of much of the work is that it involves the interaction of light with free molecules; in particular, the processes of photodissociation and photodetachment are being examined. Another special and quite valuable aspect of the work is that a major part of it is being carried out in close interaction with an expert, at the same university, in electronic structure theory. The result of this interaction is that Professor Bowman is able to study reaction dynamics with potential energy surfaces which are based on accurate treatments of the atomic interaction energies. Since the accuracy of theoretical studies of the the reaction dynamics is often limited by the accuracy of the potential energy surfaces, Professor Bowman's access to accurate surfaces substantially reduces the uncertainties in the results obtained from the work supported under this grant. The long term goal of the work being carried out is to predict and explain important gas phase chemical processes, especially those which occur in the atmosphere and in combustion processes. In the present work, one of the photodissociation reaction processes examined is for a molecule which contains chlorine and this reaction is believed to be involved in the ozone depletion of the polar atmospheres. The results obtained from this particular study are likely to be of immediate importance for the Environmental Sciences.
埃默里大学化学系的Joel M. Bowman教授获得了美国国家科学基金会理论与计算化学项目的资助,从事气相分子反应动力学的计算研究。该基金正在研究四种特定的分子过程。许多工作的一个重要方面是它涉及光与自由分子的相互作用;特别地,光解离和光脱离的过程正在被检查。这项工作的另一个特别和非常有价值的方面是,它的主要部分是在与同一所大学的电子结构理论专家密切互动的情况下进行的。这种相互作用的结果是,鲍曼教授能够研究基于原子相互作用能量精确处理的势能表面的反应动力学。由于反应动力学理论研究的准确性经常受到势能面准确性的限制,鲍曼教授对精确表面的访问大大减少了该资助下工作所得结果的不确定性。这项工作的长期目标是预测和解释重要的气相化学过程,特别是那些发生在大气和燃烧过程中的化学过程。在目前的工作中,研究了一种光解反应过程是针对含有氯的分子,这种反应被认为与极地大气的臭氧消耗有关。从这项特殊研究中获得的结果可能对环境科学具有直接的重要性。

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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Joel Bowman其他文献

Castrate-resistant prostate cancer response to taxane is determined by an HNF1-dependent apoptosis resistance circuit
去势抵抗性前列腺癌对紫杉烷类药物的反应由一个依赖肝细胞核因子1(HNF1)的凋亡抗性回路所决定 。
  • DOI:
    10.1016/j.xcrm.2024.101868
  • 发表时间:
    2024-12-17
  • 期刊:
  • 影响因子:
    10.600
  • 作者:
    Ilya S. Senatorov;Joel Bowman;Keith H. Jansson;Aian Neil Alilin;Brian J. Capaldo;Ross Lake;Morgan Riba;Yasmine C. Abbey;Crystal Mcknight;Xiaohu Zhang;Sonam Raj;Michael L. Beshiri;Paul Shinn;Holly Nguyen;Craig J. Thomas;Eva Corey;Kathleen Kelly
  • 通讯作者:
    Kathleen Kelly
The Life‐cycle Dynamics of Zombie Companies amongst Listed Firms in China
  • DOI:
    10.1111/cwe.12442
  • 发表时间:
    2022-09
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Joel Bowman
  • 通讯作者:
    Joel Bowman

Joel Bowman的其他文献

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{{ truncateString('Joel Bowman', 18)}}的其他基金

Theoretical & Computational Studies of Molecular Dynamics
理论
  • 批准号:
    1463552
  • 财政年份:
    2015
  • 资助金额:
    $ 16.2万
  • 项目类别:
    Continuing Grant
Theoretical and Computational Studies of Molecular Dynamics
分子动力学的理论与计算研究
  • 批准号:
    1145227
  • 财政年份:
    2012
  • 资助金额:
    $ 16.2万
  • 项目类别:
    Standard Grant
Theoretical and Computational Studies of Molecular Dynamics
分子动力学的理论与计算研究
  • 批准号:
    0848233
  • 财政年份:
    2009
  • 资助金额:
    $ 16.2万
  • 项目类别:
    Standard Grant
Collaborative Research: Cyberinfrastructure and Research Facilities: Center for studying electronic structure and spectroscopy of open shell and electronically excited species
合作研究:网络基础设施和研究设施:开放壳层和电子激发物种的电子结构和光谱研究中心
  • 批准号:
    0625237
  • 财政年份:
    2006
  • 资助金额:
    $ 16.2万
  • 项目类别:
    Continuing Grant
Purchase of an X-ray Powder Diffractometer
购买X射线粉末衍射仪
  • 批准号:
    0541752
  • 财政年份:
    2006
  • 资助金额:
    $ 16.2万
  • 项目类别:
    Standard Grant
Theoretical and Computational Studies of Molecular Dynamics
分子动力学的理论与计算研究
  • 批准号:
    0446527
  • 财政年份:
    2005
  • 资助金额:
    $ 16.2万
  • 项目类别:
    Continuing Grant
ITR: Fast Molecular Dynamics and High-Dimensional Interpolation
ITR:快速分子动力学和高维插值
  • 批准号:
    0219331
  • 财政年份:
    2002
  • 资助金额:
    $ 16.2万
  • 项目类别:
    Standard Grant
Theoretical and Computational Studies of Molecular Dynamics
分子动力学的理论与计算研究
  • 批准号:
    0131482
  • 财政年份:
    2002
  • 资助金额:
    $ 16.2万
  • 项目类别:
    Continuing Grant
Theoretical and Computational Studies of Molecular Dynamics
分子动力学的理论与计算研究
  • 批准号:
    9873571
  • 财政年份:
    1999
  • 资助金额:
    $ 16.2万
  • 项目类别:
    Continuing Grant
Theoretical Studies of Vibrations and Dynamics of Unusual Molecules
异常分子振动和动力学的理论研究
  • 批准号:
    9200434
  • 财政年份:
    1992
  • 资助金额:
    $ 16.2万
  • 项目类别:
    Continuing Grant

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Computational Methods for Analyzing Toponome Data
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逆转录病毒复制的计算和理论研究 - 重新提交
  • 批准号:
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  • 批准号:
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  • 项目类别:
    Discovery Grants Program - Group
Theoretical and computational studies of electron and positron collisions with atomic and molecular systems
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  • 批准号:
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Theoretical & Computational Studies of Molecular Dynamics
理论
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    1463552
  • 财政年份:
    2015
  • 资助金额:
    $ 16.2万
  • 项目类别:
    Continuing Grant
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  • 批准号:
    238823-2009
  • 财政年份:
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