Molecular Orbital Studies on Materials and Ab Initio Molecular Dynamics Calculations

材料分子轨道研究和从头算分子动力学计算

• 批准号: 0131157
• 负责人: Hans Schlegel
• 金额: $ 36万
• 依托单位: Wayne State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-02-01 至 2005-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0131157&HistoricalAwards=false
• 关键词: Molecular; Orbital; Studies; Materials; Ab

H. Berny Schlegel is supported by the Theoretical and Computational Chemistry Program to carry out computational program developments and applications of ab initio classical trajectory calculations. Methodological improvements include Car-Parrinello-based density matrix propagation, Born-Oppenheimer trajectories, and reaction-path following techniques. Specific research areas include organic light-emitting diode materials, molecules with nanotubes, and chemical vapor deposition. This research will expand the range of applicability of electronic structure methods to problems of current interest, such as stability issues in organic light-emitting diode materials being readied for marketing and control issues in chemical vapor deposition processes that produce industrial coatings.

H. Berny Schlegel得到了理论和计算化学计划的支持，以进行计算计划的开发以及从头开始的经典轨迹计算的应用。 方法学的改进包括基于CAR-PARRINELLO的密度矩阵传播，出生的脑轨迹和技术后的反应路径。 特定的研究领域包括有机发光二极管材料，带有纳米管的分子和化学蒸气沉积。 这项研究将将电子结构方法的适用性扩大到当前感兴趣的问题，例如有机发光二极管材料中的稳定性问题正在准备用于营销和控制产生工业涂料的化学蒸气沉积过程中的营销和控制问题。