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.

H.韦恩州立大学的Bernhard Schlegel获得了化学系理论和计算化学项目的奖项，以探索一些项目的势能面，包括强场化学，单分子解离和生物有机化学。 在反应路径优化、自动势能面搜索和从头算分子动力学等领域将开发新的计算方法。 施莱格尔将继续通过结合DFT方法和基于CIS的方法，开发进一步的技术改进和应用，在时间相关SCF研究（TDSCF）方面取得进展。 从头算分子动力学（AIMD）的研究将通过使用键加性校正得到改进，施莱格尔将探索AIMD是否可以在激光场的存在下进行。 此外，还将开发寻找过渡态的改进方法，并将研究如何使用键加性修正来提高分子动力学模拟的准确性。这项研究涉及范围广泛，影响到从物理学、材料科学到生物学等多个学科。 作为这些研究的一部分，施莱格尔将与各种实验小组合作，这有助于确保这项工作对各种主题产生广泛的影响。 他有一个成功的记录，培训学生，不仅从他自己的研究小组，而且从他的合作者的群体，成为创造性的独立科学家。 施莱格尔免费传播他生成的计算机代码，供一般研究团体使用，包括计算和实验科学家。