Exploring Potential Energy Surfaces for Strong Field Chemistry, Unimolecular Dissociations and Bio-organic Chemistry

探索强场化学、单分子解离和生物有机化学的势能面

• 批准号: 0910858
• 负责人: Hans Schlegel
• 金额: $ 43.6万
• 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: 2009
• 资助国家: 美国
• 起止时间: 2009-08-15 至 2012-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0910858&HistoricalAwards=false
• 关键词: Exploring; Potential; Energy; Surfaces; Strong

H. Bernhard Schlegel of Wayne State University is supported by an award from the Theoretical and Computational Chemistry program in the Chemistry Division to explore potential energy surfaces for a number of projects, including strong-field chemistry, unimolecular dissociations, and bio-organic chemistry. New computational methods will be developed in areas such as reaction path optimization, automated potential energy surface searching and ab-initio molecular dynamics. Schlegel will continue to pursue advances in time-dependent SCF studies (TDSCF) by incorporating DFT methods and a CIS based approach, developing further technical improvements as well as applications. Ab-initio molecular dynamics (AIMD) investigations will be improved by using bond-additivity corrections, and Schlegel will explore if AIMD can be performed in the presence of a laser field. Improved methods for finding transition states will also be developed, and the use of bond-additivity corrections to improve the accuracy of molecular dynamics simulations will be examined.This research is wide ranging and affects a variety of scientific disciplines, from physics and materials science to biology. As part of these studies Schlegel will collaborate with various experimental groups, which helps ensure that this work has a broad impact on a wide variety of topics. He has a successful record of training students, not only from his own research group, but also from the groups of his collaborators, to become creative independent scientists. Schlegel freely disseminates the computer codes that he generates for the use of the general research community, including both computational and experimental scientists.

韦恩州立大学的H. Bernhard Schlegel获得了化学部理论和计算化学计划的奖项，旨在探索许多项目的势能表面，包括强场化学，单分子分离和生物有机化学。 将在反应路径优化，自动势能表面搜索和AB-Initio分子动力学等领域开发新的计算方法。 Schlegel将继续通过合并DFT方法和基于CIS的方法来追求时间依赖的SCF研究（TDSCF），并开发进一步的技术改进以及应用。 AB-INITIO分子动力学（AIMD）研究将通过使用键添加性校正来改善，Schlegel将探索是否在存在激光场的情况下可以进行AIMD。 还将开发改进的寻找过渡状态的方法，并将检查键 - 添加性校正来提高分子动力学模拟的准确性。这项研究的范围广泛，影响了从物理和材料科学到生物学的各种科学学科。 作为这些研究的一部分，Schlegel将与各个实验组合作，这有助于确保这项工作对各种主题产生广泛影响。 他不仅从自己的研究小组中，而且来自合作者的群体都有成功的培训学生记录，以成为创造性的独立科学家。 Schlegel自由传播了他为使用一般研究社区（包括计算和实验科学家）生成的计算机代码。