Theoretical and Computational Studies of Molecular Dynamics

分子动力学的理论与计算研究

• 批准号: 0446527
• 负责人: Joel Bowman
• 金额: --
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-04-01 至 2009-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0446527&HistoricalAwards=false
• 关键词: Theoretical; Computational; Studies; Molecular; Dynamics

Joel Bowman of Emory University is supported by the Theoretical and Computational Chemistry program to carry out research on the vibrational dynamics of several important molecular systems, including the hydrated proton and hydroxide ion. Another project involving the CH5+ species is being done in collaboration with Anne McCoy of Ohio State University. A thirdproject to study the delocalized states of the HCN molecule is being done in collaboration with Bob Field of MIT, whose group is carrying out experimental tests of Bowman's calculations. The work is having a broader impact on the fields of atmospheric chemistry and molecular biology.

埃默里大学的Joel Bowman得到了理论和计算化学计划的支持，对几个重要分子系统的振动动力学进行研究，包括水合质子和氢氧根离子。另一个涉及CH 5+物种的项目正在与俄亥俄州州立大学的安妮麦考伊合作进行。第三个研究HCN分子离域态的项目正在与麻省理工学院的鲍勃·菲尔德合作进行，他的小组正在对鲍曼的计算进行实验测试。这项工作对大气化学和分子生物学领域产生了更广泛的影响。